@MOLECULE ZINC00080238 26 26 0 0 0 SMALL USER_CHARGES 4-[(3-ethynylphenyl)amino]-4-oxo-butanoic acid @ATOM 1 C1 2.6763 0.4628 2.1590 C.1 1 <0> -0.1786 2 C2 1.8770 1.0514 1.5322 C.1 1 <0> -0.1443 3 C3 0.9021 1.7693 0.7676 C.ar 1 <0> 0.0251 4 C4 -0.0482 1.0756 0.0164 C.ar 1 <0> -0.1189 5 C5 -0.9903 1.7697 -0.7150 C.ar 1 <0> -0.0996 6 C6 -0.9938 3.1521 -0.7113 C.ar 1 <0> -0.1414 7 C7 -0.0484 3.8517 0.0286 C.ar 1 <0> 0.1579 8 C8 0.9024 3.1634 0.7664 C.ar 1 <0> -0.0994 9 N1 -0.0564 5.2511 0.0295 N.am 1 <0> -0.6821 10 C9 1.1032 5.9316 0.1230 C.2 1 <0> 0.5116 11 O1 2.1591 5.3350 0.1098 O.2 1 <0> -0.5187 12 C10 1.0878 7.4337 0.2438 C.3 1 <0> -0.1163 13 C11 2.5242 7.9528 0.3334 C.3 1 <0> -0.1428 14 C12 2.5089 9.4549 0.4542 C.2 1 <0> 0.4606 15 O2 1.4569 10.0492 0.4673 O.co2 1 <0> -0.6444 16 H1 3.3912 -0.0636 2.7197 H 1 <0> 0.2244 17 H2 -0.0489 -0.0044 0.0113 H 1 <0> 0.1251 18 H3 -1.7275 1.2311 -1.2920 H 1 <0> 0.1302 19 H4 -1.7339 3.6900 -1.2850 H 1 <0> 0.1291 20 H5 1.6381 3.7055 1.3421 H 1 <0> 0.1403 21 H6 -0.8966 5.7314 -0.0371 H 1 <0> 0.4135 22 H7 0.6000 7.8636 -0.6310 H 1 <0> 0.0971 23 H8 0.5412 7.7203 1.1422 H 1 <0> 0.0983 24 H9 3.0121 7.5229 1.2082 H 1 <0> 0.0716 25 H10 3.0709 7.6662 -0.5650 H 1 <0> 0.0719 26 O3 3.6638 10.1326 0.5472 O.co2 1 <0> -0.7703 @BOND 1 1 2 3 2 1 16 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 17 1 8 5 6 ar 9 5 18 1 10 6 7 ar 11 6 19 1 12 7 8 ar 13 7 9 1 14 8 20 1 15 9 10 am 16 9 21 1 17 10 11 2 18 10 12 1 19 12 13 1 20 12 22 1 21 12 23 1 22 13 14 1 23 13 24 1 24 13 25 1 25 14 15 2 26 14 26 1 @MOLECULE ZINC00088259 31 33 0 0 0 SMALL USER_CHARGES ethynyl-dimethyl-BLAHdione @ATOM 1 C1 -4.9178 5.3828 0.0769 C.3 1 <0> 0.0881 2 N1 -3.6682 6.1474 0.0691 N.am 1 <0> -0.5312 3 C2 -2.4556 5.4765 0.0540 C.ar 1 <0> 0.4228 4 C3 -1.2638 6.2439 0.0467 C.ar 1 <0> -0.2397 5 C4 -0.0319 5.6122 0.0316 C.ar 1 <0> 0.0661 6 C5 -0.0163 4.2062 0.0239 C.ar 1 <0> -0.1385 7 C6 1.1997 3.4985 0.0089 C.ar 1 <0> -0.0642 8 C7 1.1947 2.1408 0.0021 C.ar 1 <0> -0.1098 9 C8 -0.0173 1.4278 0.0099 C.ar 1 <0> 0.0666 10 C9 -1.2295 2.0972 0.0193 C.ar 1 <0> -0.0888 11 C10 -1.2473 3.5003 0.0318 C.ar 1 <0> 0.1968 12 N2 -2.4112 4.1630 0.0474 N.ar 1 <0> -0.5051 13 C11 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1704 14 C12 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1405 15 C13 -1.3770 7.7133 0.0552 C.2 1 <0> 0.5705 16 O1 -0.3846 8.4159 0.0499 O.2 1 <0> -0.4830 17 N3 -2.6128 8.2586 0.0695 N.am 1 <0> -0.5610 18 C14 -3.7122 7.4894 0.0759 C.2 1 <0> 0.7104 19 O2 -4.7993 8.0332 0.0888 O.2 1 <0> -0.5280 20 C15 -2.7553 9.7166 0.0777 C.3 1 <0> 0.0788 21 H1 -5.7640 6.0697 0.0879 H 1 <0> 0.1026 22 H2 -4.9677 4.7591 -0.8156 H 1 <0> 0.0812 23 H3 -4.9514 4.7506 0.9642 H 1 <0> 0.0813 24 H4 0.8865 6.1805 0.0255 H 1 <0> 0.1667 25 H5 2.1369 4.0352 0.0032 H 1 <0> 0.1443 26 H6 2.1312 1.6029 -0.0090 H 1 <0> 0.1387 27 H7 -2.1561 1.5424 0.0211 H 1 <0> 0.1466 28 H8 0.0322 -2.2278 -0.0102 H 1 <0> 0.2289 29 H9 -2.8004 10.0830 -0.9478 H 1 <0> 0.0774 30 H10 -3.6715 9.9892 0.6016 H 1 <0> 0.0969 31 H11 -1.9000 10.1624 0.5856 H 1 <0> 0.0953 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 18 am 6 2 3 1 7 3 12 ar 8 3 4 ar 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 24 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 25 1 17 8 9 ar 18 8 26 1 19 9 10 ar 20 9 13 1 21 10 11 ar 22 10 27 1 23 11 12 ar 24 13 14 3 25 14 28 1 26 15 16 2 27 15 17 am 28 17 18 am 29 17 20 1 30 18 19 2 31 20 29 1 32 20 30 1 33 20 31 1 @MOLECULE ZINC00089345 28 28 0 0 0 SMALL USER_CHARGES 1-[N-(3-ethynylphenyl)carbamimidoyl]guanidine @ATOM 1 C1 3.8561 -5.9269 -0.9462 C.1 1 <0> -0.0780 2 C2 2.8721 -5.3025 -0.8041 C.1 1 <0> -0.2203 3 C3 1.6719 -4.5409 -0.6308 C.ar 1 <0> 0.0805 4 C4 0.4266 -5.1624 -0.7381 C.ar 1 <0> -0.0634 5 C5 -0.7286 -4.4265 -0.5697 C.ar 1 <0> -0.0720 6 C6 -0.6578 -3.0747 -0.2898 C.ar 1 <0> -0.1539 7 C7 0.5770 -2.4456 -0.1867 C.ar 1 <0> 0.0614 8 C8 1.7434 -3.1766 -0.3537 C.ar 1 <0> -0.0785 9 N1 0.6434 -1.0762 0.0914 N.pl3 1 <0> -0.5512 10 C9 -0.2548 -0.5072 0.9652 C.cat 1 <0> 0.7435 11 N2 -0.2698 0.8605 1.1454 N.pl3 1 <0> -0.6402 12 C10 -1.1738 1.4314 2.0168 C.cat 1 <0> 0.7673 13 N3 -1.1888 2.7941 2.1965 N.pl3 1 <0> -0.7383 14 H1 4.7361 -6.4854 -1.0733 H 1 <0> 0.2362 15 H2 0.3672 -6.2192 -0.9526 H 1 <0> 0.1549 16 H3 -1.6911 -4.9094 -0.6525 H 1 <0> 0.1587 17 H4 -1.5651 -2.5047 -0.1546 H 1 <0> 0.1379 18 H5 2.7041 -2.6903 -0.2699 H 1 <0> 0.1520 19 H6 1.3224 -0.5278 -0.3317 H 1 <0> 0.4584 20 H7 -1.1032 -2.2351 1.6278 H 1 <0> 0.4701 21 H8 0.3526 1.4210 0.6563 H 1 <0> 0.4749 22 H9 -2.6868 0.9869 3.3047 H 1 <0> 0.4725 23 H10 -0.5637 3.3544 1.7103 H 1 <0> 0.4573 24 H11 -1.8246 3.1957 2.8093 H 1 <0> 0.4624 25 N4 -1.1341 -1.2159 1.6565 N.pl3 1 <0> -0.8021 26 H12 -1.8470 -0.7396 2.2214 H 1 <0> 0.4546 27 N5 -2.0000 0.6126 2.6498 N.pl3 1 <0> -0.8013 28 H13 -1.9492 -0.3990 2.4814 H 1 <0> 0.4566 @BOND 1 1 2 3 2 1 14 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 15 1 8 5 6 ar 9 5 16 1 10 6 7 ar 11 6 17 1 12 7 8 ar 13 7 9 1 14 8 18 1 15 9 10 1 16 9 19 1 17 10 11 1 18 10 25 2 19 11 12 1 20 11 21 1 21 12 13 1 22 12 27 2 23 13 23 1 24 13 24 1 25 20 25 1 26 22 27 1 27 25 26 1 28 27 28 1 @MOLECULE ZINC00089428 41 44 0 0 0 SMALL USER_CHARGES amino-dioxo-prop-2-ynyl-BLAHcarbonitrile @ATOM 1 C1 -4.5007 3.3792 2.5557 C.1 1 <0> -0.1612 2 C2 -4.1334 3.4911 1.4463 C.1 1 <0> -0.2224 3 C3 -3.6728 3.6314 0.0553 C.3 1 <0> 0.2267 4 N1 -2.2616 4.0247 0.0454 N.am 1 <0> -0.5369 5 C4 -1.2089 3.1271 0.0307 C.ar 1 <0> 0.1707 6 C5 -1.2338 1.7314 0.0174 C.ar 1 <0> -0.1422 7 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0789 8 C7 1.1851 1.7614 0.0002 C.ar 1 <0> -0.1500 9 C8 1.2237 3.1516 0.0076 C.ar 1 <0> -0.0486 10 C9 0.0131 3.8103 0.0234 C.ar 1 <0> -0.1376 11 C10 -0.3214 5.2692 0.0379 C.3 1 <0> 0.0973 12 C11 -1.8355 5.3048 0.0501 C.2 1 <0> 0.5548 13 O1 -2.5332 6.2968 0.0619 O.2 1 <0> -0.4856 14 C12 0.2196 5.9339 1.2699 C.2 1 <0> -0.2508 15 C13 1.3075 6.7398 1.1867 C.2 1 <0> 0.4405 16 O2 1.9273 6.9578 0.0169 O.3 1 <0> -0.2353 17 C14 1.2781 6.7464 -1.1430 C.2 1 <0> 0.1827 18 C15 0.1948 5.9486 -1.2040 C.2 1 <0> -0.2538 19 C16 -0.4832 5.7268 -2.4179 C.2 1 <0> 0.4004 20 O3 -1.4444 4.9843 -2.4373 O.2 1 <0> -0.4447 21 C17 -0.0379 6.3927 -3.6915 C.3 1 <0> -0.1554 22 C18 0.6473 7.7184 -3.3427 C.3 1 <0> -0.1166 23 C19 1.8037 7.4286 -2.3842 C.3 1 <0> -0.0794 24 N2 1.7839 7.3454 2.3228 N.pl3 1 <0> -0.8225 25 C20 -0.4141 5.7173 2.5356 C.1 1 <0> 0.2650 26 N3 -0.9169 5.5455 3.5397 N.1 1 <0> -0.4227 27 H1 -4.8292 3.2791 3.5480 H 1 <0> 0.2201 28 H2 -4.2661 4.3944 -0.4487 H 1 <0> 0.1130 29 H3 -3.7885 2.6798 -0.4635 H 1 <0> 0.1106 30 H4 -2.1655 1.1853 0.0188 H 1 <0> 0.1327 31 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1272 32 H6 2.1118 1.2068 -0.0122 H 1 <0> 0.1262 33 H7 2.1596 3.6904 0.0009 H 1 <0> 0.1310 34 H8 -0.8328 6.5641 -4.2736 H 1 <0> 0.0930 35 H9 0.6641 5.7461 -4.2180 H 1 <0> 0.1086 36 H10 -0.0685 8.3854 -2.8622 H 1 <0> 0.0808 37 H11 1.0319 8.1821 -4.2511 H 1 <0> 0.1000 38 H12 2.2874 8.3650 -2.1060 H 1 <0> 0.1064 39 H13 2.5281 6.7792 -2.8757 H 1 <0> 0.1138 40 H14 1.3433 7.1950 3.1738 H 1 <0> 0.4283 41 H15 2.5612 7.9236 2.2747 H 1 <0> 0.4148 @BOND 1 1 2 3 2 1 27 1 3 2 3 1 4 3 4 1 5 3 28 1 6 3 29 1 7 4 12 am 8 4 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 30 1 13 7 8 ar 14 7 31 1 15 8 9 ar 16 8 32 1 17 9 10 ar 18 9 33 1 19 10 11 1 20 11 18 1 21 11 12 1 22 11 14 1 23 12 13 2 24 14 15 2 25 14 25 1 26 15 16 1 27 15 24 1 28 16 17 1 29 17 23 1 30 17 18 2 31 18 19 1 32 19 20 2 33 19 21 1 34 21 22 1 35 21 34 1 36 21 35 1 37 22 23 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 26 3 @MOLECULE ZINC00089430 41 44 0 0 0 SMALL USER_CHARGES amino-dioxo-prop-2-ynyl-BLAHcarbonitrile @ATOM 1 C1 3.6491 7.9149 1.4720 C.1 1 <0> -0.1604 2 C2 3.9309 6.8310 1.1199 C.1 1 <0> -0.2126 3 C3 4.2841 5.4719 0.6783 C.3 1 <0> 0.2257 4 N1 3.0881 4.7984 0.1664 N.am 1 <0> -0.5376 5 C4 2.6815 4.8430 -1.1553 C.ar 1 <0> 0.1704 6 C5 3.2693 5.4923 -2.2423 C.ar 1 <0> -0.1422 7 C6 2.6404 5.3673 -3.4712 C.ar 1 <0> -0.0789 8 C7 1.4819 4.6338 -3.6281 C.ar 1 <0> -0.1499 9 C8 0.8863 3.9822 -2.5534 C.ar 1 <0> -0.0485 10 C9 1.5058 4.1028 -1.3282 C.ar 1 <0> -0.1374 11 C10 1.1561 3.5500 0.0183 C.3 1 <0> 0.0971 12 C11 2.2527 4.0622 0.9284 C.2 1 <0> 0.5551 13 O1 2.3597 3.8509 2.1180 O.2 1 <0> -0.4855 14 C12 1.1570 2.0494 0.0020 C.2 1 <0> -0.2518 15 C13 -0.0165 1.3685 0.0096 C.2 1 <0> 0.4409 16 O2 -1.1952 2.0101 0.0187 O.3 1 <0> -0.2359 17 C14 -1.2669 3.2830 0.4554 C.2 1 <0> 0.1793 18 C15 -0.1783 4.0755 0.4808 C.2 1 <0> -0.2502 19 C16 -0.2514 5.4048 0.9385 C.2 1 <0> 0.3951 20 O3 0.7484 6.0946 0.9294 O.2 1 <0> -0.4356 21 C17 -1.5456 5.9864 1.4390 C.3 1 <0> -0.1548 22 C18 -2.4111 4.8550 2.0042 C.3 1 <0> -0.1165 23 C19 -2.6097 3.8040 0.9105 C.3 1 <0> -0.0787 24 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.8224 25 C20 2.3979 1.3352 -0.0220 C.1 1 <0> 0.2668 26 N3 3.3824 0.7686 -0.0410 N.1 1 <0> -0.4250 27 H1 3.3971 8.8843 1.7870 H 1 <0> 0.2179 28 H2 4.6855 4.9089 1.5210 H 1 <0> 0.1095 29 H3 5.0343 5.5296 -0.1104 H 1 <0> 0.1077 30 H4 4.1758 6.0686 -2.1304 H 1 <0> 0.1326 31 H5 3.0701 5.8583 -4.3319 H 1 <0> 0.1271 32 H6 1.0282 4.5647 -4.6057 H 1 <0> 0.1261 33 H7 -0.0202 3.4076 -2.6736 H 1 <0> 0.1309 34 H8 -1.3545 6.6580 2.1549 H 1 <0> 0.0921 35 H9 -2.0705 6.4714 0.6160 H 1 <0> 0.1074 36 H10 -1.9099 4.4028 2.8600 H 1 <0> 0.0801 37 H11 -3.3775 5.2528 2.3139 H 1 <0> 0.0996 38 H12 -3.2042 2.9792 1.3037 H 1 <0> 0.1060 39 H13 -3.1299 4.2542 0.0650 H 1 <0> 0.1133 40 H14 0.8486 -0.4776 -0.0086 H 1 <0> 0.4283 41 H15 -0.8313 -0.5005 0.0073 H 1 <0> 0.4148 @BOND 1 1 2 3 2 1 27 1 3 2 3 1 4 3 4 1 5 3 28 1 6 3 29 1 7 4 12 am 8 4 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 30 1 13 7 8 ar 14 7 31 1 15 8 9 ar 16 8 32 1 17 9 10 ar 18 9 33 1 19 10 11 1 20 11 18 1 21 11 12 1 22 11 14 1 23 12 13 2 24 14 15 2 25 14 25 1 26 15 16 1 27 15 24 1 28 16 17 1 29 17 23 1 30 17 18 2 31 18 19 1 32 19 20 2 33 19 21 1 34 21 22 1 35 21 34 1 36 21 35 1 37 22 23 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 26 3 @MOLECULE ZINC00089730 28 29 0 0 0 SMALL USER_CHARGES 5-[3,5-bis(trifluoromethyl)phenyl]-2-prop-2-ynyl-tetrazole @ATOM 1 C1 -7.7522 5.1678 -0.3327 C.1 1 <0> -0.1104 2 C2 -7.5999 4.1365 0.2072 C.1 1 <0> -0.2469 3 C3 -7.4089 2.8434 0.8841 C.3 1 <0> 0.2508 4 N1 -6.2068 2.9023 1.7194 N.pl3 1 <0> -0.1341 5 N2 -5.0152 2.5992 1.3334 N.2 1 <0> -0.2855 6 C4 -4.2033 2.7726 2.3572 C.2 1 <0> 0.2043 7 N3 -4.9584 3.2025 3.3779 N.2 1 <0> -0.2639 8 N4 -6.1744 3.2697 2.9528 N.2 1 <0> -0.0406 9 C5 -2.7367 2.5426 2.3746 C.ar 1 <0> -0.0078 10 C6 -2.0062 2.7767 3.5375 C.ar 1 <0> 0.0017 11 C7 -0.6429 2.5613 3.5482 C.ar 1 <0> -0.1834 12 C8 -0.0018 2.1143 2.4070 C.ar 1 <0> -0.0037 13 C9 -0.7223 1.8808 1.2496 C.ar 1 <0> -0.1845 14 C10 -2.0852 2.0975 1.2266 C.ar 1 <0> -0.0023 15 C11 -0.0169 1.3948 0.0097 C.3 1 <0> 0.5148 16 F1 0.0021 -0.0041 0.0020 F 1 <0> -0.1692 17 F2 1.2956 1.8790 -0.0002 F 1 <0> -0.1704 18 F3 -0.6935 1.8582 -1.1237 F 1 <0> -0.1705 19 C12 0.1486 2.8141 4.8054 C.3 1 <0> 0.5147 20 F4 0.5933 4.1405 4.8178 F 1 <0> -0.1692 21 F5 -0.6628 2.5839 5.9216 F 1 <0> -0.1690 22 F6 1.2502 1.9526 4.8441 F 1 <0> -0.1707 23 H1 -7.8884 6.0902 -0.8156 H 1 <0> 0.2299 24 H2 -7.2951 2.0564 0.1386 H 1 <0> 0.1428 25 H3 -8.2756 2.6291 1.5093 H 1 <0> 0.1456 26 H4 -2.5058 3.1257 4.4291 H 1 <0> 0.1617 27 H5 1.0651 1.9474 2.4196 H 1 <0> 0.1579 28 H6 -2.6462 1.9188 0.3212 H 1 <0> 0.1580 @BOND 1 1 2 3 2 1 23 1 3 2 3 1 4 3 4 1 5 3 24 1 6 3 25 1 7 4 8 1 8 4 5 1 9 5 6 2 10 6 7 1 11 6 9 1 12 7 8 2 13 9 14 ar 14 9 10 ar 15 10 11 ar 16 10 26 1 17 11 12 ar 18 11 19 1 19 12 13 ar 20 12 27 1 21 13 14 ar 22 13 15 1 23 14 28 1 24 15 16 1 25 15 17 1 26 15 18 1 27 19 20 1 28 19 21 1 29 19 22 1 @MOLECULE ZINC00090511 38 39 0 0 0 SMALL USER_CHARGES 2-chloro-N-[(1-ethynylcyclohexyl)carbamoyl]benzamide @ATOM 1 C1 2.4646 2.3766 -0.0087 C.1 1 <0> -0.1784 2 C2 1.3632 1.9703 -0.0004 C.1 1 <0> -0.1847 3 C3 -0.0178 1.4608 0.0101 C.3 1 <0> 0.3111 4 C4 -0.7339 1.9542 1.2689 C.3 1 <0> -0.1282 5 C5 -0.7547 3.4840 1.2773 C.3 1 <0> -0.1175 6 C6 -1.4947 3.9909 0.0378 C.3 1 <0> -0.1227 7 C7 -0.7785 3.4974 -1.2210 C.3 1 <0> -0.1160 8 C8 -0.7578 1.9676 -1.2295 C.3 1 <0> -0.1167 9 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.7325 10 C9 0.6044 -0.6754 1.0035 C.2 1 <0> 0.6963 11 O1 1.1311 -0.0654 1.9134 O.2 1 <0> -0.5109 12 N2 0.6227 -2.0230 0.9961 N.am 1 <0> -0.6884 13 C10 1.2250 -2.6943 1.9977 C.2 1 <0> 0.5574 14 O2 1.7516 -2.0845 2.9074 O.2 1 <0> -0.4359 15 C11 1.2450 -4.1710 1.9895 C.ar 1 <0> -0.1355 16 C12 0.6358 -4.8753 0.9486 C.ar 1 <0> -0.0741 17 C13 0.6628 -6.2539 0.9444 C.ar 1 <0> -0.1225 18 C14 1.2821 -6.9411 1.9743 C.ar 1 <0> -0.0754 19 C15 1.8830 -6.2517 3.0114 C.ar 1 <0> -0.1183 20 C16 1.8685 -4.8704 3.0262 C.ar 1 <0> 0.0165 21 Cl1 2.6223 -4.0059 4.3294 Cl 1 <0> -0.0241 22 H1 3.4496 2.7401 -0.0162 H 1 <0> 0.2161 23 H2 -1.7565 1.5769 1.2766 H 1 <0> 0.0711 24 H3 -0.2067 1.5931 2.1519 H 1 <0> 0.0903 25 H4 0.2679 3.8613 1.2696 H 1 <0> 0.0665 26 H5 -1.2649 3.8356 2.1741 H 1 <0> 0.0681 27 H6 -1.5095 5.0807 0.0438 H 1 <0> 0.0661 28 H7 -2.5173 3.6136 0.0455 H 1 <0> 0.0644 29 H8 0.2441 3.8747 -1.2288 H 1 <0> 0.0684 30 H9 -1.3057 3.8585 -2.1041 H 1 <0> 0.0712 31 H10 -0.2476 1.6161 -2.1262 H 1 <0> 0.0737 32 H11 -1.7804 1.5903 -1.2217 H 1 <0> 0.0804 33 H12 -0.4183 -0.4908 -0.7241 H 1 <0> 0.4003 34 H13 0.2023 -2.5097 0.2700 H 1 <0> 0.4060 35 H14 0.1483 -4.3412 0.1465 H 1 <0> 0.1344 36 H15 0.1953 -6.7992 0.1379 H 1 <0> 0.1391 37 H16 1.2957 -8.0210 1.9678 H 1 <0> 0.1406 38 H17 2.3644 -6.7942 3.8116 H 1 <0> 0.1439 @BOND 1 1 2 3 2 1 22 1 3 2 3 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 23 1 9 4 24 1 10 5 6 1 11 5 25 1 12 5 26 1 13 6 7 1 14 6 27 1 15 6 28 1 16 7 8 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 9 10 am 22 9 33 1 23 10 11 2 24 10 12 am 25 12 13 am 26 12 34 1 27 13 14 2 28 13 15 1 29 15 20 ar 30 15 16 ar 31 16 17 ar 32 16 35 1 33 17 18 ar 34 17 36 1 35 18 19 ar 36 18 37 1 37 19 20 ar 38 19 38 1 39 20 21 1 @MOLECULE ZINC00091275 38 39 0 0 0 SMALL USER_CHARGES 3-chloro-N-[(1-ethynylcyclohexyl)carbamoyl]-4-fluoro-benzamide @ATOM 1 C1 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1768 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1862 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.3109 4 C4 -0.7340 1.9612 1.2689 C.3 1 <0> -0.1284 5 C5 -2.1694 1.4316 1.2798 C.3 1 <0> -0.1176 6 C6 -2.9094 1.9384 0.0402 C.3 1 <0> -0.1230 7 C7 -2.1933 1.4450 -1.2186 C.3 1 <0> -0.1161 8 C8 -0.7579 1.9746 -1.2294 C.3 1 <0> -0.1168 9 N1 1.3565 1.9749 -0.0003 N.am 1 <0> -0.7311 10 C9 2.2003 1.6552 1.0008 C.2 1 <0> 0.6960 11 O1 1.8210 0.9461 1.9123 O.2 1 <0> -0.5102 12 N2 3.4648 2.1217 0.9913 N.am 1 <0> -0.6875 13 C10 4.3086 1.8020 1.9924 C.2 1 <0> 0.5689 14 O2 3.9293 1.0931 2.9037 O.2 1 <0> -0.4522 15 C11 5.6937 2.3130 1.9819 C.ar 1 <0> -0.1385 16 C12 6.1340 3.1234 0.9325 C.ar 1 <0> -0.0512 17 C13 7.4263 3.6023 0.9299 C.ar 1 <0> -0.1457 18 C14 8.2930 3.2724 1.9607 C.ar 1 <0> 0.1431 19 C15 7.8634 2.4633 3.0028 C.ar 1 <0> -0.0833 20 C16 6.5702 1.9833 3.0181 C.ar 1 <0> -0.0175 21 Cl1 8.9548 2.0548 4.2895 Cl 1 <0> -0.0312 22 F1 9.5602 3.7408 1.9505 F 1 <0> -0.1161 23 H1 0.0322 -2.2278 -0.0102 H 1 <0> 0.2164 24 H2 -0.2068 1.6001 2.1520 H 1 <0> 0.0902 25 H3 -0.7488 3.0511 1.2749 H 1 <0> 0.0716 26 H4 -2.6796 1.7831 2.1766 H 1 <0> 0.0684 27 H5 -2.1546 0.3417 1.2738 H 1 <0> 0.0667 28 H6 -2.9242 3.0283 0.0462 H 1 <0> 0.0645 29 H7 -3.9320 1.5612 0.0480 H 1 <0> 0.0663 30 H8 -2.7204 1.8061 -2.1016 H 1 <0> 0.0715 31 H9 -2.1785 0.3551 -1.2245 H 1 <0> 0.0685 32 H10 -0.7727 3.0645 -1.2234 H 1 <0> 0.0807 33 H11 -0.2477 1.6231 -2.1262 H 1 <0> 0.0740 34 H12 1.6592 2.5407 -0.7277 H 1 <0> 0.4011 35 H13 3.7675 2.6875 0.2639 H 1 <0> 0.4079 36 H14 5.4613 3.3779 0.1268 H 1 <0> 0.1444 37 H15 7.7660 4.2322 0.1210 H 1 <0> 0.1572 38 H16 6.2364 1.3535 3.8295 H 1 <0> 0.1607 @BOND 1 1 2 3 2 1 23 1 3 2 3 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 24 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 28 1 15 6 29 1 16 7 8 1 17 7 30 1 18 7 31 1 19 8 32 1 20 8 33 1 21 9 10 am 22 9 34 1 23 10 11 2 24 10 12 am 25 12 13 am 26 12 35 1 27 13 14 2 28 13 15 1 29 15 20 ar 30 15 16 ar 31 16 17 ar 32 16 36 1 33 17 18 ar 34 17 37 1 35 18 19 ar 36 18 22 1 37 19 20 ar 38 19 21 1 39 20 38 1 @MOLECULE ZINC00094119 30 30 0 0 0 SMALL USER_CHARGES (3R,5R)-4-ethynyl-1,3,5-trimethyl-piperidin-4-ol @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1651 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0995 3 H1 -1.0203 -0.3819 0.0083 H 1 <0> 0.1282 4 C3 0.7421 -0.5118 1.2416 C.3 1 <0> 0.0030 5 C4 2.8518 -0.5203 0.0493 C.3 1 <0> 0.0013 6 C5 2.1747 -0.0128 -1.2258 C.3 1 <0> -0.1392 7 H2 2.1948 1.0769 -1.2395 H 1 <0> 0.1139 8 C6 0.7230 -0.4986 -1.2551 C.3 1 <0> 0.2569 9 C7 0.6972 -1.9700 -1.2901 C.1 1 <0> -0.2611 10 C8 0.6767 -3.1435 -1.3181 C.1 1 <0> -0.1256 11 O1 0.0693 0.0194 -2.4154 O.3 1 <0> -0.5304 12 C9 2.9188 -0.5528 -2.4488 C.3 1 <0> -0.1571 13 C10 2.8261 -0.3716 2.4655 C.3 1 <0> -0.0429 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0517 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0964 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0785 17 H6 0.2396 -0.1495 2.1384 H 1 <0> 0.1394 18 H7 0.7445 -1.6018 1.2420 H 1 <0> 0.1327 19 H8 3.8815 -0.1642 0.0802 H 1 <0> 0.1356 20 H9 2.8443 -1.6103 0.0554 H 1 <0> 0.1321 21 H10 0.6583 -4.1930 -1.3431 H 1 <0> 0.2266 22 H11 0.4739 -0.2543 -3.2499 H 1 <0> 0.3935 23 H12 2.8973 -1.6425 -2.4354 H 1 <0> 0.0713 24 H13 2.4362 -0.1910 -3.3567 H 1 <0> 0.0791 25 H14 3.9531 -0.2095 -2.4257 H 1 <0> 0.0779 26 H15 2.8424 -1.4556 2.5787 H 1 <0> 0.1235 27 H16 3.8482 0.0049 2.4254 H 1 <0> 0.1241 28 H17 2.3075 0.0746 3.3141 H 1 <0> 0.1247 29 N1 2.1250 0.0105 1.2223 N.4 1 <0> -0.3980 30 H18 2.0932 1.0348 1.1589 H 1 <0> 0.4286 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 17 1 9 4 18 1 10 4 29 1 11 5 6 1 12 5 19 1 13 5 20 1 14 5 29 1 15 6 7 1 16 6 8 1 17 6 12 1 18 8 9 1 19 8 11 1 20 9 10 3 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 29 30 1 @MOLECULE ZINC00094120 30 30 0 0 0 SMALL USER_CHARGES (3S,5S)-4-ethynyl-1,3,5-trimethyl-piperidin-4-ol @ATOM 1 C1 -0.8196 3.5045 -1.1977 C.3 1 <0> -0.1657 2 C2 -0.7514 1.9764 -1.2340 C.3 1 <0> -0.1390 3 H1 -1.7613 1.5668 -1.2540 H 1 <0> 0.1236 4 C3 0.0065 1.5285 -2.4858 C.3 1 <0> 0.0032 5 C4 2.1131 1.5504 -1.2883 C.3 1 <0> 0.0004 6 C5 1.4181 1.9991 -0.0007 C.3 1 <0> -0.0984 7 H2 1.4036 3.0880 0.0445 H 1 <0> 0.1116 8 C6 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2567 9 C7 0.0021 -0.0041 0.0020 C.1 1 <0> -0.2607 10 C8 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1260 11 O1 -0.6891 1.9298 1.1840 O.3 1 <0> -0.5291 12 C9 2.1763 1.4468 1.2080 C.3 1 <0> -0.1474 13 C10 2.0875 1.7691 -3.6991 C.3 1 <0> -0.0430 14 H3 0.1907 3.9130 -1.1795 H 1 <0> 0.0543 15 H4 -1.3418 3.8660 -2.0835 H 1 <0> 0.0788 16 H5 -1.3565 3.8230 -0.3042 H 1 <0> 0.0941 17 H6 -0.5053 1.9012 -3.3731 H 1 <0> 0.1360 18 H7 0.0428 0.4395 -2.5182 H 1 <0> 0.1320 19 H8 3.1313 1.9391 -1.3058 H 1 <0> 0.1388 20 H9 2.1395 0.4614 -1.3263 H 1 <0> 0.1327 21 H10 0.0322 -2.2278 -0.0102 H 1 <0> 0.2263 22 H11 -1.6064 1.6321 1.2555 H 1 <0> 0.3946 23 H12 2.1916 0.3579 1.1608 H 1 <0> 0.0664 24 H13 3.1984 1.8253 1.1998 H 1 <0> 0.0709 25 H14 1.6788 1.7637 2.1247 H 1 <0> 0.0862 26 H15 2.2033 0.6906 -3.8067 H 1 <0> 0.1235 27 H16 1.5182 2.1593 -4.5428 H 1 <0> 0.1243 28 H17 3.0705 2.2395 -3.6754 H 1 <0> 0.1245 29 N1 1.3724 2.0926 -2.4473 N.4 1 <0> -0.3980 30 H18 1.3087 3.1131 -2.3540 H 1 <0> 0.4284 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 17 1 9 4 18 1 10 4 29 1 11 5 6 1 12 5 19 1 13 5 20 1 14 5 29 1 15 6 7 1 16 6 8 1 17 6 12 1 18 8 9 1 19 8 11 1 20 9 10 3 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 29 30 1 @MOLECULE ZINC00094123 30 30 0 0 0 SMALL USER_CHARGES (3S,5R)-4-ethynyl-1,3,5-trimethyl-piperidin-4-ol @ATOM 1 C1 -0.0344 1.4097 2.5093 C.3 1 <0> -0.1568 2 C2 -0.7371 1.9629 1.2679 C.3 1 <0> -0.1368 3 H1 -0.7177 3.0524 1.2932 H 1 <0> 0.1122 4 C3 -2.1899 1.4782 1.2414 C.3 1 <0> 0.0011 5 C4 -2.2117 1.4912 -1.1817 C.3 1 <0> 0.0007 6 C5 -0.7610 1.9763 -1.2284 C.3 1 <0> -0.0963 7 H2 -0.7419 3.0660 -1.2423 H 1 <0> 0.1104 8 C6 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2539 9 C7 0.0021 -0.0041 0.0020 C.1 1 <0> -0.2546 10 C8 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1298 11 O1 1.3223 1.9636 -0.0000 O.3 1 <0> -0.5306 12 C9 -0.0822 1.4365 -2.4888 C.3 1 <0> -0.1473 13 C10 -4.2890 1.6620 0.0496 C.3 1 <0> -0.0424 14 H3 1.0002 1.7523 2.5241 H 1 <0> 0.0791 15 H4 -0.5469 1.7624 3.4044 H 1 <0> 0.0780 16 H5 -0.0560 0.3202 2.4839 H 1 <0> 0.0714 17 H6 -2.7097 1.8410 2.1281 H 1 <0> 0.1358 18 H7 -2.2086 0.3884 1.2299 H 1 <0> 0.1317 19 H8 -2.7474 1.8635 -2.0550 H 1 <0> 0.1390 20 H9 -2.2304 0.4014 -1.1818 H 1 <0> 0.1323 21 H10 0.0322 -2.2278 -0.0102 H 1 <0> 0.2258 22 H11 1.8517 1.6817 0.7585 H 1 <0> 0.3934 23 H12 -0.1034 0.3468 -2.4746 H 1 <0> 0.0667 24 H13 -0.6115 1.7988 -3.3701 H 1 <0> 0.0711 25 H14 0.9520 1.7794 -2.5197 H 1 <0> 0.0863 26 H15 -4.4130 0.5799 0.0071 H 1 <0> 0.1229 27 H16 -4.7428 2.0441 0.9640 H 1 <0> 0.1242 28 H17 -4.7734 2.1174 -0.8142 H 1 <0> 0.1247 29 N1 -2.8560 2.0216 0.0385 N.4 1 <0> -0.3966 30 H18 -2.7689 3.0446 0.0432 H 1 <0> 0.4305 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 17 1 9 4 18 1 10 4 29 1 11 5 6 1 12 5 19 1 13 5 20 1 14 5 29 1 15 6 7 1 16 6 8 1 17 6 12 1 18 8 9 1 19 8 11 1 20 9 10 3 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 29 30 1 @MOLECULE ZINC00094160 41 42 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-2-[5-(p-tolyl)tetrazol-2-yl]-acetamide @ATOM 1 C1 0.0060 1.4544 2.5084 C.3 1 <0> -0.1531 2 C2 -0.7340 1.9612 1.2689 C.3 1 <0> -0.1216 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2934 4 C4 1.4175 1.9974 -0.0007 C.3 1 <0> -0.1648 5 C5 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1956 6 C6 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1705 7 N1 -0.7264 1.9531 -1.1768 N.am 1 <0> -0.7160 8 C7 -0.2733 1.6404 -2.4069 C.2 1 <0> 0.5058 9 O1 0.7210 0.9572 -2.5314 O.2 1 <0> -0.4999 10 C8 -1.0022 2.1396 -3.6278 C.3 1 <0> 0.1109 11 N2 -0.3165 1.6671 -4.8332 N.pl3 1 <0> -0.1284 12 N3 0.6241 2.2956 -5.4504 N.2 1 <0> -0.2919 13 C9 0.9909 1.5609 -6.4816 C.2 1 <0> 0.2177 14 N4 0.2223 0.4629 -6.4636 N.2 1 <0> -0.2691 15 N5 -0.5628 0.5616 -5.4450 N.2 1 <0> -0.0449 16 C10 2.0459 1.8888 -7.4734 C.ar 1 <0> -0.0224 17 C11 2.7621 3.0786 -7.3646 C.ar 1 <0> -0.0756 18 C12 3.7455 3.3760 -8.2864 C.ar 1 <0> -0.1243 19 C13 4.0126 2.5003 -9.3232 C.ar 1 <0> -0.0663 20 C14 3.3008 1.3200 -9.4389 C.ar 1 <0> -0.1230 21 C15 2.3190 1.0104 -8.5195 C.ar 1 <0> -0.0722 22 C16 5.0828 2.8336 -10.3305 C.3 1 <0> -0.1196 23 H1 0.0208 0.3645 2.5024 H 1 <0> 0.0604 24 H2 1.0286 1.8316 2.5007 H 1 <0> 0.0632 25 H3 -0.5042 1.8059 3.4052 H 1 <0> 0.0642 26 H4 -0.7488 3.0511 1.2749 H 1 <0> 0.0814 27 H5 -1.7566 1.5839 1.2767 H 1 <0> 0.0748 28 H6 1.9277 1.6458 -0.8975 H 1 <0> 0.0796 29 H7 1.4027 3.0872 0.0052 H 1 <0> 0.0675 30 H8 1.9447 1.6363 0.8823 H 1 <0> 0.0750 31 H9 0.0322 -2.2278 -0.0102 H 1 <0> 0.2177 32 H10 -1.5217 2.4995 -1.0772 H 1 <0> 0.4077 33 H11 -2.0248 1.7623 -3.6201 H 1 <0> 0.1494 34 H12 -1.0170 3.2295 -3.6218 H 1 <0> 0.1486 35 H13 2.5509 3.7653 -6.5582 H 1 <0> 0.1317 36 H14 4.3042 4.2963 -8.2006 H 1 <0> 0.1298 37 H15 3.5134 0.6397 -10.2503 H 1 <0> 0.1310 38 H16 1.7633 0.0889 -8.6112 H 1 <0> 0.1359 39 H17 4.6428 3.3921 -11.1567 H 1 <0> 0.0746 40 H18 5.8549 3.4376 -9.8540 H 1 <0> 0.0691 41 H19 5.5247 1.9120 -10.7094 H 1 <0> 0.0696 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 3 15 6 31 1 16 7 8 am 17 7 32 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 15 1 24 11 12 1 25 12 13 2 26 13 14 1 27 13 16 1 28 14 15 2 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 35 1 33 18 19 ar 34 18 36 1 35 19 20 ar 36 19 22 1 37 20 21 ar 38 20 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @MOLECULE ZINC00094163 41 42 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-2-[5-(p-tolyl)tetrazol-2-yl]-acetamide @ATOM 1 C1 -2.2258 1.5495 -1.1564 C.3 1 <0> -0.1480 2 C2 -0.7579 1.9746 -1.2294 C.3 1 <0> -0.1341 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2964 4 C4 1.4175 1.9974 -0.0007 C.3 1 <0> -0.1628 5 C5 0.0021 -0.0041 0.0020 C.1 1 <0> -0.2028 6 C6 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1578 7 N1 -0.7036 1.9402 1.2154 N.am 1 <0> -0.7123 8 C7 -0.8427 3.2623 1.4372 C.2 1 <0> 0.5098 9 O1 -0.4001 4.0609 0.6388 O.2 1 <0> -0.5065 10 C8 -1.5480 3.7483 2.6770 C.3 1 <0> 0.1109 11 N2 -1.5679 5.2132 2.6851 N.pl3 1 <0> -0.1286 12 N3 -0.6653 5.9681 3.2106 N.2 1 <0> -0.2917 13 C9 -1.0256 7.2213 3.0183 C.2 1 <0> 0.2181 14 N4 -2.1924 7.1887 2.3593 N.2 1 <0> -0.2687 15 N5 -2.4925 5.9482 2.1732 N.2 1 <0> -0.0446 16 C10 -0.2860 8.4332 3.4526 C.ar 1 <0> -0.0226 17 C11 0.9198 8.3078 4.1386 C.ar 1 <0> -0.0756 18 C12 1.6060 9.4378 4.5354 C.ar 1 <0> -0.1243 19 C13 1.0928 10.6929 4.2627 C.ar 1 <0> -0.0661 20 C14 -0.1067 10.8231 3.5865 C.ar 1 <0> -0.1231 21 C15 -0.7984 9.6997 3.1805 C.ar 1 <0> -0.0721 22 C16 1.8430 11.9230 4.7043 C.3 1 <0> -0.1197 23 H1 -2.7530 1.9106 -2.0395 H 1 <0> 0.0590 24 H2 -2.2876 0.4620 -1.1157 H 1 <0> 0.0546 25 H3 -2.6827 1.9730 -0.2620 H 1 <0> 0.0518 26 H4 -0.6961 3.0621 -1.2701 H 1 <0> 0.0928 27 H5 -0.3010 1.5511 -2.1238 H 1 <0> 0.0768 28 H6 1.9277 1.6458 -0.8975 H 1 <0> 0.0721 29 H7 1.4027 3.0872 0.0052 H 1 <0> 0.0868 30 H8 1.9447 1.6363 0.8823 H 1 <0> 0.0618 31 H9 0.0322 -2.2278 -0.0102 H 1 <0> 0.2236 32 H10 -1.0575 1.3015 1.8539 H 1 <0> 0.4068 33 H11 -2.5706 3.3711 2.6848 H 1 <0> 0.1499 34 H12 -1.0208 3.3873 3.5601 H 1 <0> 0.1483 35 H13 1.3190 7.3281 4.3563 H 1 <0> 0.1317 36 H14 2.5430 9.3417 5.0638 H 1 <0> 0.1297 37 H15 -0.5031 11.8054 3.3760 H 1 <0> 0.1309 38 H16 -1.7353 9.8024 2.6532 H 1 <0> 0.1360 39 H17 1.5182 12.2068 5.7054 H 1 <0> 0.0746 40 H18 2.9123 11.7120 4.7155 H 1 <0> 0.0691 41 H19 1.6412 12.7400 4.0116 H 1 <0> 0.0696 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 3 15 6 31 1 16 7 8 am 17 7 32 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 33 1 22 10 34 1 23 11 15 1 24 11 12 1 25 12 13 2 26 13 14 1 27 13 16 1 28 14 15 2 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 35 1 33 18 19 ar 34 18 36 1 35 19 20 ar 36 19 22 1 37 20 21 ar 38 20 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 @MOLECULE ZINC00094511 37 38 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-6-nitro-2-oxo-chromene-3-carboxamide @ATOM 1 C1 2.4079 9.9082 0.0395 C.3 1 <0> -0.1528 2 C2 2.4584 8.3790 0.0292 C.3 1 <0> -0.1221 3 C3 1.0336 7.8216 0.0396 C.3 1 <0> 0.2937 4 C4 0.3082 8.2995 1.2991 C.3 1 <0> -0.1658 5 C5 0.3121 8.2967 -1.1522 C.1 1 <0> -0.1938 6 C6 -0.2633 8.6757 -2.1028 C.1 1 <0> -0.1717 7 N1 1.0820 6.3574 0.0298 N.am 1 <0> -0.7204 8 C7 -0.0623 5.6453 0.0365 C.2 1 <0> 0.5683 9 O1 -1.1350 6.2183 0.0506 O.2 1 <0> -0.4818 10 C8 -0.0136 4.1735 0.0266 C.2 1 <0> -0.2310 11 C9 1.2004 3.5088 0.0104 C.2 1 <0> 0.0341 12 C10 1.2005 2.0909 0.0018 C.ar 1 <0> -0.1636 13 C11 2.4132 1.3853 -0.0135 C.ar 1 <0> 0.0215 14 C12 2.4055 0.0204 -0.0207 C.ar 1 <0> -0.0669 15 C13 1.2052 -0.6769 -0.0131 C.ar 1 <0> 0.0009 16 C14 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1280 17 C15 -0.0168 1.3865 0.0097 C.ar 1 <0> 0.2085 18 O2 -1.1965 2.0430 0.0301 O.3 1 <0> -0.2548 19 C16 -1.2512 3.3853 0.0342 C.2 1 <0> 0.5182 20 O3 -2.3296 3.9488 0.0480 O.2 1 <0> -0.3936 21 N2 3.6863 -0.7215 -0.0364 N.pl3 1 <0> 0.0268 22 O4 3.6844 -1.9395 -0.0425 O.2 1 <0> -0.1447 23 O5 4.7419 -0.1141 -0.0432 O.3 1 <0> -0.1503 24 H1 3.4230 10.3053 0.0321 H 1 <0> 0.0639 25 H2 1.8737 10.2600 -0.8430 H 1 <0> 0.0607 26 H3 1.8911 10.2486 0.9368 H 1 <0> 0.0638 27 H4 2.9927 8.0272 0.9118 H 1 <0> 0.0807 28 H5 2.9752 8.0386 -0.8680 H 1 <0> 0.0739 29 H6 0.8425 7.9477 2.1817 H 1 <0> 0.0667 30 H7 0.2722 9.3889 1.3065 H 1 <0> 0.0755 31 H8 -0.7068 7.9023 1.3065 H 1 <0> 0.0824 32 H9 -0.7779 9.0146 -2.9530 H 1 <0> 0.2178 33 H10 1.9376 5.9005 0.0185 H 1 <0> 0.3996 34 H11 2.1295 4.0594 0.0048 H 1 <0> 0.1634 35 H12 3.3509 1.9211 -0.0192 H 1 <0> 0.1735 36 H13 1.2140 -1.7568 -0.0186 H 1 <0> 0.1744 37 H14 -0.9257 -0.5568 0.0082 H 1 <0> 0.1733 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 6 32 1 16 7 8 am 17 7 33 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 34 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 35 1 28 14 15 ar 29 14 21 1 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 37 1 34 17 18 1 35 18 19 1 36 19 20 2 37 21 22 2 38 21 23 1 @MOLECULE ZINC00094516 37 38 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-6-nitro-2-oxo-chromene-3-carboxamide @ATOM 1 C1 -2.3361 1.1196 -2.4762 C.3 1 <0> -0.1482 2 C2 -2.5243 0.2465 -1.2339 C.3 1 <0> -0.1347 3 C3 -2.4493 1.1203 0.0198 C.3 1 <0> 0.2964 4 C4 -2.5125 0.2329 1.2645 C.3 1 <0> -0.1637 5 C5 -3.5810 2.0616 0.0302 C.1 1 <0> -0.2020 6 C6 -4.4836 2.8122 0.0386 C.1 1 <0> -0.1596 7 N1 -1.1906 1.8700 0.0179 N.am 1 <0> -0.7169 8 C7 -0.0144 1.2120 0.0087 C.2 1 <0> 0.5727 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4887 10 C8 1.2508 1.9656 0.0007 C.2 1 <0> -0.2323 11 C9 1.2463 3.3498 0.0023 C.2 1 <0> 0.0351 12 C10 2.4878 4.0348 -0.0015 C.ar 1 <0> -0.1639 13 C11 2.5199 5.4376 0.0048 C.ar 1 <0> 0.0216 14 C12 3.7187 6.0903 -0.0041 C.ar 1 <0> -0.0668 15 C13 4.9089 5.3761 -0.0193 C.ar 1 <0> 0.0012 16 C14 4.9009 3.9975 -0.0257 C.ar 1 <0> -0.1280 17 C15 3.6925 3.3092 -0.0168 C.ar 1 <0> 0.2090 18 O2 3.6874 1.9591 -0.0236 O.3 1 <0> -0.2546 19 C16 2.5386 1.2627 -0.0154 C.2 1 <0> 0.5190 20 O3 2.5661 0.0463 -0.0218 O.2 1 <0> -0.3932 21 N2 3.7497 7.5701 0.0031 N.pl3 1 <0> 0.0267 22 O4 4.8170 8.1569 -0.0044 O.2 1 <0> -0.1442 23 O5 2.7079 8.2010 0.0164 O.3 1 <0> -0.1506 24 H1 -1.3633 1.6091 -2.4322 H 1 <0> 0.0504 25 H2 -2.3896 0.4970 -3.3693 H 1 <0> 0.0589 26 H3 -3.1215 1.8746 -2.5120 H 1 <0> 0.0541 27 H4 -1.7390 -0.5085 -1.1981 H 1 <0> 0.0956 28 H5 -3.4972 -0.2431 -1.2779 H 1 <0> 0.0775 29 H6 -2.4590 0.8554 2.1576 H 1 <0> 0.0609 30 H7 -3.4490 -0.3249 1.2659 H 1 <0> 0.0726 31 H8 -1.6745 -0.4641 1.2567 H 1 <0> 0.0896 32 H9 -5.2908 3.4836 0.0461 H 1 <0> 0.2235 33 H10 -1.2038 2.8399 0.0232 H 1 <0> 0.3988 34 H11 0.3155 3.8973 0.0099 H 1 <0> 0.1626 35 H12 1.5979 5.9998 0.0163 H 1 <0> 0.1731 36 H13 5.8502 5.9055 -0.0258 H 1 <0> 0.1745 37 H14 5.8330 3.4521 -0.0372 H 1 <0> 0.1735 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 6 32 1 16 7 8 am 17 7 33 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 34 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 35 1 28 14 15 ar 29 14 21 1 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 37 1 34 17 18 1 35 18 19 1 36 19 20 2 37 21 22 2 38 21 23 1 @MOLECULE ZINC00094569 35 36 0 0 0 SMALL USER_CHARGES 2,5-dichloro-N-(1-ethynylcyclohexyl)-benzenesulfonamide @ATOM 1 C1 0.4327 -1.4097 0.2566 C.1 1 <0> -0.1375 2 C2 0.2519 -0.2550 0.1459 C.1 1 <0> -0.2186 3 C3 0.0253 1.1928 0.0072 C.3 1 <0> 0.3028 4 C4 -0.8346 1.6883 1.1717 C.3 1 <0> -0.1427 5 C5 -2.1791 0.9581 1.1597 C.3 1 <0> -0.1151 6 C6 -2.8993 1.2373 -0.1610 C.3 1 <0> -0.1221 7 C7 -2.0394 0.7418 -1.3255 C.3 1 <0> -0.1183 8 C8 -0.6949 1.4720 -1.3135 C.3 1 <0> -0.1114 9 N1 1.3126 1.8919 0.0187 N.pl3 1 <0> -1.1012 10 S1 2.3555 1.6859 1.2885 S.o2 1 <0> 2.6888 11 O1 2.4246 0.2880 1.5345 O.2 1 <0> -0.9336 12 O2 3.5071 2.4663 0.9990 O.2 1 <0> -0.9387 13 C9 1.5998 2.4099 2.7060 C.ar 1 <0> -0.6607 14 C10 1.2563 1.6187 3.7860 C.ar 1 <0> -0.0019 15 C11 0.6678 2.1880 4.9011 C.ar 1 <0> -0.0523 16 C12 0.4136 3.5479 4.9309 C.ar 1 <0> -0.0432 17 C13 0.7518 4.3379 3.8489 C.ar 1 <0> -0.1126 18 C14 1.3452 3.7693 2.7357 C.ar 1 <0> 0.0540 19 Cl1 1.7707 4.7619 1.3765 Cl 1 <0> -0.0308 20 Cl2 0.2423 1.1954 6.2602 Cl 1 <0> -0.0437 21 H1 0.5944 -2.4425 0.3555 H 1 <0> 0.2185 22 H2 -0.3215 1.4894 2.1126 H 1 <0> 0.0697 23 H3 -1.0024 2.7604 1.0689 H 1 <0> 0.0826 24 H4 -2.7916 1.3111 1.9893 H 1 <0> 0.0692 25 H5 -2.0112 -0.1140 1.2624 H 1 <0> 0.0706 26 H6 -3.0671 2.3094 -0.2637 H 1 <0> 0.0650 27 H7 -3.8571 0.7171 -0.1696 H 1 <0> 0.0674 28 H8 -2.5525 0.9408 -2.2664 H 1 <0> 0.0712 29 H9 -1.8716 -0.3302 -1.2228 H 1 <0> 0.0698 30 H10 -0.8628 2.5441 -1.4162 H 1 <0> 0.0811 31 H11 -0.0824 1.1190 -2.1431 H 1 <0> 0.0774 32 H12 1.5542 2.4756 -0.7175 H 1 <0> 0.4242 33 H13 1.4510 0.5567 3.7611 H 1 <0> 0.1634 34 H14 -0.0496 3.9917 5.7998 H 1 <0> 0.1539 35 H15 0.5527 5.3992 3.8719 H 1 <0> 0.1552 @BOND 1 1 2 3 2 1 21 1 3 2 3 1 4 3 8 1 5 3 4 1 6 3 9 1 7 4 5 1 8 4 22 1 9 4 23 1 10 5 6 1 11 5 24 1 12 5 25 1 13 6 7 1 14 6 26 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 30 1 20 8 31 1 21 9 10 1 22 9 32 1 23 10 11 2 24 10 12 2 25 10 13 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 33 1 30 15 16 ar 31 15 20 1 32 16 17 ar 33 16 34 1 34 17 18 ar 35 17 35 1 36 18 19 1 @MOLECULE ZINC00094734 39 40 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-8-methoxy-2-oxo-chromene-3-carboxamide @ATOM 1 C1 -0.0991 9.8829 0.0538 C.3 1 <0> -0.1527 2 C2 -0.1337 8.3533 0.0465 C.3 1 <0> -0.1215 3 C3 1.2969 7.8109 0.0305 C.3 1 <0> 0.2934 4 C4 2.0178 8.3108 -1.2231 C.3 1 <0> -0.1655 5 C5 2.0129 8.2798 1.2281 C.1 1 <0> -0.1913 6 C6 2.5839 8.6537 2.1833 C.1 1 <0> -0.1750 7 N1 1.2638 6.3463 0.0234 N.am 1 <0> -0.7226 8 C7 2.4154 5.6463 0.0092 C.2 1 <0> 0.5691 9 O1 3.4821 6.2305 0.0022 O.2 1 <0> -0.4850 10 C8 2.3822 4.1740 0.0021 C.2 1 <0> -0.2423 11 C9 1.1753 3.4965 0.0095 C.2 1 <0> 0.0358 12 C10 1.1898 2.0785 0.0019 C.ar 1 <0> -0.1309 13 C11 -0.0164 1.3604 0.0095 C.ar 1 <0> -0.0849 14 C12 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1010 15 C13 1.2070 -0.6927 -0.0132 C.ar 1 <0> -0.1506 16 C14 2.4081 -0.0081 -0.0205 C.ar 1 <0> 0.1156 17 C15 2.4133 1.3875 -0.0130 C.ar 1 <0> 0.1331 18 O2 3.5868 2.0562 -0.0201 O.3 1 <0> -0.2502 19 C16 3.6280 3.3988 -0.0133 C.2 1 <0> 0.5168 20 O3 4.7005 3.9734 -0.0196 O.2 1 <0> -0.4124 21 O4 3.5824 -0.6934 -0.0354 O.3 1 <0> -0.3007 22 C17 3.5009 -2.1201 -0.0428 C.3 1 <0> 0.0226 23 H1 -1.1183 10.2693 0.0653 H 1 <0> 0.0629 24 H2 0.4311 10.2301 0.9407 H 1 <0> 0.0605 25 H3 0.4145 10.2390 -0.8392 H 1 <0> 0.0636 26 H4 -0.6638 8.0061 -0.8403 H 1 <0> 0.0801 27 H5 -0.6472 7.9972 0.9395 H 1 <0> 0.0732 28 H6 1.4876 7.9635 -2.1099 H 1 <0> 0.0661 29 H7 2.0424 9.4005 -1.2178 H 1 <0> 0.0740 30 H8 3.0370 7.9244 -1.2345 H 1 <0> 0.0828 31 H9 3.0946 8.9882 3.0375 H 1 <0> 0.2172 32 H10 0.4131 5.8803 0.0290 H 1 <0> 0.3989 33 H11 0.2406 4.0373 0.0213 H 1 <0> 0.1571 34 H12 -0.9589 1.8878 0.0168 H 1 <0> 0.1449 35 H13 -0.9283 -0.5525 0.0076 H 1 <0> 0.1420 36 H14 1.2063 -1.7726 -0.0190 H 1 <0> 0.1481 37 H15 2.9755 -2.4586 0.8503 H 1 <0> 0.0605 38 H16 2.9589 -2.4485 -0.9296 H 1 <0> 0.0606 39 H17 4.5061 -2.5414 -0.0545 H 1 <0> 0.1080 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 3 15 6 31 1 16 7 8 am 17 7 32 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 33 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 34 1 28 14 15 ar 29 14 35 1 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 21 1 34 17 18 1 35 18 19 1 36 19 20 2 37 21 22 1 38 22 37 1 39 22 38 1 40 22 39 1 @MOLECULE ZINC00094737 39 40 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-8-methoxy-2-oxo-chromene-3-carboxamide @ATOM 1 C1 -0.0417 1.4812 -2.4882 C.3 1 <0> -0.1526 2 C2 -0.7579 1.9746 -1.2294 C.3 1 <0> -0.1215 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2934 4 C4 1.4175 1.9974 -0.0007 C.3 1 <0> -0.1655 5 C5 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1913 6 C6 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1750 7 N1 -0.7036 1.9402 1.2154 N.am 1 <0> -0.7226 8 C7 -0.2271 1.6144 2.4333 C.2 1 <0> 0.5691 9 O1 0.7722 0.9281 2.5317 O.2 1 <0> -0.4850 10 C8 -0.9164 2.0893 3.6450 C.2 1 <0> -0.2422 11 C9 -2.0544 2.8709 3.5475 C.2 1 <0> 0.0358 12 C10 -2.6862 3.3064 4.7400 C.ar 1 <0> -0.1309 13 C11 -3.8425 4.0999 4.6766 C.ar 1 <0> -0.0849 14 C12 -4.4476 4.5165 5.8267 C.ar 1 <0> -0.1010 15 C13 -3.9292 4.1620 7.0643 C.ar 1 <0> -0.1506 16 C14 -2.7917 3.3813 7.1529 C.ar 1 <0> 0.1156 17 C15 -2.1561 2.9438 5.9898 C.ar 1 <0> 0.1331 18 O2 -1.0450 2.1807 6.0764 O.3 1 <0> -0.2501 19 C16 -0.4125 1.7374 4.9774 C.2 1 <0> 0.5168 20 O3 0.5835 1.0471 5.0870 O.2 1 <0> -0.4124 21 O4 -2.2929 3.0403 8.3710 O.3 1 <0> -0.3007 22 C17 -2.9950 3.5235 9.5179 C.3 1 <0> 0.0226 23 H1 0.9809 1.8585 -2.4960 H 1 <0> 0.0636 24 H2 -0.0270 0.3913 -2.4942 H 1 <0> 0.0605 25 H3 -0.5689 1.8423 -3.3713 H 1 <0> 0.0629 26 H4 -1.7805 1.5973 -1.2217 H 1 <0> 0.0732 27 H5 -0.7727 3.0645 -1.2234 H 1 <0> 0.0801 28 H6 1.9277 1.6458 -0.8975 H 1 <0> 0.0740 29 H7 1.4027 3.0872 0.0052 H 1 <0> 0.0661 30 H8 1.9447 1.6363 0.8823 H 1 <0> 0.0828 31 H9 0.0322 -2.2278 -0.0102 H 1 <0> 0.2172 32 H10 -1.5006 2.4876 1.1370 H 1 <0> 0.3989 33 H11 -2.4534 3.1442 2.5818 H 1 <0> 0.1571 34 H12 -4.2529 4.3809 3.7180 H 1 <0> 0.1449 35 H13 -5.3372 5.1266 5.7733 H 1 <0> 0.1420 36 H14 -4.4185 4.4993 7.9661 H 1 <0> 0.1481 37 H15 -4.0174 3.1458 9.5039 H 1 <0> 0.0605 38 H16 -2.4932 3.1801 10.4225 H 1 <0> 0.1080 39 H17 -3.0101 4.6133 9.5023 H 1 <0> 0.0605 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 28 1 12 4 29 1 13 4 30 1 14 5 6 3 15 6 31 1 16 7 8 am 17 7 32 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 33 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 34 1 28 14 15 ar 29 14 35 1 30 15 16 ar 31 15 36 1 32 16 17 ar 33 16 21 1 34 17 18 1 35 18 19 1 36 19 20 2 37 21 22 1 38 22 37 1 39 22 38 1 40 22 39 1 @MOLECULE ZINC00096414 30 30 0 0 0 SMALL USER_CHARGES 1,1-dimethylprop-2-ynyl 4-methoxybenzoate @ATOM 1 C1 1.6478 -4.7543 1.2113 C.3 1 <0> -0.1789 2 C2 2.3745 -4.2639 -0.0426 C.3 1 <0> 0.2405 3 C3 1.6234 -4.7417 -1.2870 C.3 1 <0> -0.1789 4 C4 3.7439 -4.8035 -0.0587 C.1 1 <0> -0.1920 5 C5 4.8361 -5.2339 -0.0716 C.1 1 <0> -0.1523 6 O1 2.4260 -2.8129 -0.0358 O.3 1 <0> -0.3455 7 C6 1.2480 -2.1589 -0.0210 C.2 1 <0> 0.5197 8 O2 0.2061 -2.7841 -0.0140 O.2 1 <0> -0.5016 9 C7 1.2232 -0.6845 -0.0133 C.ar 1 <0> -0.1707 10 C8 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0112 11 C9 -0.0166 1.3726 0.0096 C.ar 1 <0> -0.1648 12 C10 1.1765 2.0859 0.0020 C.ar 1 <0> 0.1669 13 C11 2.3930 1.4132 -0.0133 C.ar 1 <0> -0.2244 14 C12 2.4207 0.0368 -0.0210 C.ar 1 <0> -0.0180 15 O3 1.1537 3.4427 0.0096 O.3 1 <0> -0.3103 16 C13 2.4158 4.1128 0.0011 C.3 1 <0> 0.0227 17 H1 0.6337 -4.3547 1.2233 H 1 <0> 0.0939 18 H2 1.6091 -5.8436 1.2062 H 1 <0> 0.0781 19 H3 2.1829 -4.4139 2.0978 H 1 <0> 0.0663 20 H4 2.1411 -4.3924 -2.1803 H 1 <0> 0.0664 21 H5 1.5846 -5.8310 -1.2921 H 1 <0> 0.0781 22 H6 0.6093 -4.3422 -1.2751 H 1 <0> 0.0939 23 H7 5.8129 -5.6188 -0.0830 H 1 <0> 0.2263 24 H8 -0.9253 -0.5575 0.0083 H 1 <0> 0.1471 25 H9 -0.9596 1.8990 0.0169 H 1 <0> 0.1432 26 H10 3.3177 1.9712 -0.0195 H 1 <0> 0.1384 27 H11 3.3661 -0.4851 -0.0325 H 1 <0> 0.1411 28 H12 2.9862 3.8246 0.8841 H 1 <0> 0.0604 29 H13 2.9691 3.8342 -0.8957 H 1 <0> 0.0604 30 H14 2.2548 5.1908 0.0085 H 1 <0> 0.1052 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 5 3 12 5 23 1 13 6 7 1 14 7 8 2 15 7 9 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 24 1 20 11 12 ar 21 11 25 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 26 1 26 14 27 1 27 15 16 1 28 16 28 1 29 16 29 1 30 16 30 1 @MOLECULE ZINC00097271 51 52 0 0 0 SMALL USER_CHARGES 3-(1-ethynylcyclohexyl)-1-(3,3,5-trimethylcyclohexyl)-thiourea @ATOM 1 C1 0.0839 2.0297 0.6755 C.3 1 <0> -0.1465 2 C2 0.0989 0.5190 0.4340 C.3 1 <0> -0.0877 3 H1 0.6291 0.3046 -0.4939 H 1 <0> 0.0796 4 C3 0.8070 -0.1766 1.5984 C.3 1 <0> -0.1214 5 C4 0.8220 -1.6873 1.3570 C.3 1 <0> 0.1426 6 H2 1.3521 -1.9017 0.4290 H 1 <0> 0.1207 7 C5 -0.6153 -2.2016 1.2536 C.3 1 <0> -0.1166 8 C6 -1.3234 -1.5060 0.0893 C.3 1 <0> -0.0564 9 C7 -1.3384 0.0047 0.3307 C.3 1 <0> -0.1066 10 C8 -0.5792 -1.8070 -1.2132 C.3 1 <0> -0.1510 11 C9 -2.7607 -2.0203 -0.0140 C.3 1 <0> -0.1422 12 N1 1.5000 -2.3533 2.4718 N.pl3 1 <0> -0.6826 13 C10 2.8426 -2.4702 2.4710 C.2 1 <0> 0.5596 14 S1 3.7559 -1.8404 1.1671 S.2 1 <0> -0.6108 15 N2 3.4664 -3.0829 3.4967 N.pl3 1 <0> -0.6856 16 C11 4.9132 -3.3072 3.4454 C.3 1 <0> 0.3065 17 C12 5.2415 -4.2567 2.2914 C.3 1 <0> -0.1372 18 C13 6.7525 -4.4910 2.2379 C.3 1 <0> -0.1125 19 C14 7.2197 -5.1103 3.5566 C.3 1 <0> -0.1238 20 C15 6.8914 -4.1608 4.7105 C.3 1 <0> -0.1136 21 C16 5.3803 -3.9266 4.7641 C.3 1 <0> -0.1188 22 C17 5.6016 -2.0232 3.2353 C.1 1 <0> -0.1681 23 C18 6.1507 -0.9991 3.0677 C.1 1 <0> -0.1718 24 H3 1.1078 2.3961 0.7491 H 1 <0> 0.0564 25 H4 -0.4206 2.5253 -0.1540 H 1 <0> 0.0559 26 H5 -0.4463 2.2441 1.6034 H 1 <0> 0.0516 27 H6 1.8309 0.1898 1.6720 H 1 <0> 0.0803 28 H7 0.2768 0.0378 2.5263 H 1 <0> 0.0570 29 H8 -0.6046 -3.2779 1.0816 H 1 <0> 0.0690 30 H9 -1.1455 -1.9872 2.1816 H 1 <0> 0.0660 31 H10 -1.8686 0.2191 1.2587 H 1 <0> 0.0619 32 H11 -1.8428 0.5003 -0.4988 H 1 <0> 0.0665 33 H12 -0.5685 -2.8833 -1.3852 H 1 <0> 0.0547 34 H13 -1.0836 -1.3114 -2.0427 H 1 <0> 0.0577 35 H14 0.4448 -1.4406 -1.1396 H 1 <0> 0.0663 36 H15 -3.2909 -1.8059 0.9139 H 1 <0> 0.0543 37 H16 -3.2651 -1.5248 -0.8436 H 1 <0> 0.0590 38 H17 -2.7500 -3.0966 -0.1861 H 1 <0> 0.0555 39 H18 0.9825 -2.7102 3.2106 H 1 <0> 0.3942 40 H19 2.9573 -3.3754 4.2688 H 1 <0> 0.3979 41 H20 4.7317 -5.2075 2.4470 H 1 <0> 0.0628 42 H21 4.9087 -3.8155 1.3520 H 1 <0> 0.1117 43 H22 7.2623 -3.5402 2.0823 H 1 <0> 0.0697 44 H23 6.9864 -5.1674 1.4158 H 1 <0> 0.0671 45 H24 8.2961 -5.2772 3.5184 H 1 <0> 0.0659 46 H25 6.7099 -6.0611 3.7122 H 1 <0> 0.0620 47 H26 7.4011 -3.2100 4.5550 H 1 <0> 0.0707 48 H27 7.2242 -4.6020 5.6500 H 1 <0> 0.0700 49 H28 5.1465 -3.2501 5.5862 H 1 <0> 0.0717 50 H29 4.8706 -4.8774 4.9197 H 1 <0> 0.0767 51 H30 6.6418 -0.0832 2.9178 H 1 <0> 0.2117 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 7 1 13 5 12 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 36 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 15 40 1 34 16 21 1 35 16 17 1 36 16 22 1 37 17 18 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 45 1 45 19 46 1 46 20 21 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 22 23 3 52 23 51 1 @MOLECULE ZINC00097272 51 52 0 0 0 SMALL USER_CHARGES 3-(1-ethynylcyclohexyl)-1-(3,3,5-trimethylcyclohexyl)-thiourea @ATOM 1 C1 4.9105 0.9533 -3.6995 C.3 1 <0> -0.1488 2 C2 4.3943 0.6611 -2.2891 C.3 1 <0> -0.0950 3 H1 3.4760 0.0773 -2.3520 H 1 <0> 0.0650 4 C3 4.1119 1.9795 -1.5661 C.3 1 <0> -0.1253 5 C4 3.5957 1.6873 -0.1557 C.3 1 <0> 0.1547 6 H2 3.3945 2.6266 0.3594 H 1 <0> 0.1057 7 C5 4.6509 0.8962 0.6198 C.3 1 <0> -0.1272 8 C6 4.9333 -0.4223 -0.1032 C.3 1 <0> -0.0610 9 C7 5.4495 -0.1301 -1.5136 C.3 1 <0> -0.1053 10 C8 3.6443 -1.2418 -0.1915 C.3 1 <0> -0.1427 11 C9 5.9885 -1.2134 0.6723 C.3 1 <0> -0.1403 12 N1 2.3614 0.9026 -0.2403 N.pl3 1 <0> -0.6739 13 C10 1.5723 0.7688 0.8441 C.2 1 <0> 0.5607 14 S1 2.0123 1.5158 2.3204 S.2 1 <0> -0.6141 15 N2 0.4369 0.0469 0.7663 N.pl3 1 <0> -0.6865 16 C11 -0.3696 -0.1816 1.9678 C.3 1 <0> 0.3081 17 C12 -1.5154 -1.1405 1.6382 C.3 1 <0> -0.1192 18 C13 -2.3576 -1.3792 2.8930 C.3 1 <0> -0.1132 19 C14 -2.9314 -0.0481 3.3829 C.3 1 <0> -0.1241 20 C15 -1.7856 0.9108 3.7125 C.3 1 <0> -0.1123 21 C16 -0.9434 1.1494 2.4577 C.3 1 <0> -0.1436 22 C17 0.4745 -0.7693 3.0209 C.1 1 <0> -0.1687 23 C18 1.1477 -1.2380 3.8608 C.1 1 <0> -0.1734 24 H3 5.8288 1.5371 -3.6366 H 1 <0> 0.0579 25 H4 5.1117 0.0140 -4.2146 H 1 <0> 0.0559 26 H5 4.1587 1.5169 -4.2520 H 1 <0> 0.0547 27 H6 3.3601 2.5432 -2.1186 H 1 <0> 0.0693 28 H7 5.0302 2.5634 -1.5032 H 1 <0> 0.0880 29 H8 5.5692 1.4800 0.6828 H 1 <0> 0.0745 30 H9 4.2831 0.6880 1.6246 H 1 <0> 0.0974 31 H10 5.6507 -1.0694 -2.0287 H 1 <0> 0.0622 32 H11 6.3678 0.4538 -1.4507 H 1 <0> 0.0664 33 H12 3.8888 -2.2811 -0.4109 H 1 <0> 0.0472 34 H13 3.1127 -1.1863 0.7584 H 1 <0> 0.0546 35 H14 3.0130 -0.8417 -0.9850 H 1 <0> 0.0522 36 H15 6.9068 -0.6296 0.7352 H 1 <0> 0.0556 37 H16 5.6207 -1.4216 1.6771 H 1 <0> 0.0559 38 H17 6.1897 -2.1527 0.1572 H 1 <0> 0.0525 39 H18 2.1121 0.4794 -1.0767 H 1 <0> 0.3957 40 H19 0.1515 -0.3179 -0.0859 H 1 <0> 0.3968 41 H20 -2.1404 -0.7053 0.8585 H 1 <0> 0.0766 42 H21 -1.1066 -2.0887 1.2892 H 1 <0> 0.0708 43 H22 -1.7326 -1.8143 3.6728 H 1 <0> 0.0699 44 H23 -3.1739 -2.0623 2.6582 H 1 <0> 0.0694 45 H24 -3.5315 -0.2182 4.2769 H 1 <0> 0.0650 46 H25 -3.5565 0.3871 2.6031 H 1 <0> 0.0618 47 H26 -1.1606 0.4756 4.4923 H 1 <0> 0.0682 48 H27 -2.1944 1.8590 4.0615 H 1 <0> 0.0664 49 H28 -0.1271 1.8326 2.6925 H 1 <0> 0.1222 50 H29 -1.5684 1.5846 1.6779 H 1 <0> 0.0614 51 H30 1.7498 -1.6572 4.6119 H 1 <0> 0.2121 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 7 1 13 5 12 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 36 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 15 40 1 34 16 21 1 35 16 17 1 36 16 22 1 37 17 18 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 45 1 45 19 46 1 46 20 21 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 22 23 3 52 23 51 1 @MOLECULE ZINC00097275 51 52 0 0 0 SMALL USER_CHARGES 3-(1-ethynylcyclohexyl)-1-(3,3,5-trimethylcyclohexyl)-thiourea @ATOM 1 C1 1.7725 5.1450 1.0078 C.3 1 <0> -0.1488 2 C2 0.6115 4.1811 0.7554 C.3 1 <0> -0.0950 3 H1 0.0631 4.4972 -0.1320 H 1 <0> 0.0650 4 C3 1.1589 2.7686 0.5404 C.3 1 <0> -0.1253 5 C4 -0.0021 1.8046 0.2880 C.3 1 <0> 0.1547 6 H2 0.3878 0.7984 0.1348 H 1 <0> 0.1057 7 C5 -0.9408 1.8094 1.4962 C.3 1 <0> -0.1272 8 C6 -1.4882 3.2218 1.7112 C.3 1 <0> -0.0610 9 C7 -0.3272 4.1858 1.9636 C.3 1 <0> -0.1053 10 C8 -2.4269 3.2266 2.9194 C.3 1 <0> -0.1403 11 C9 -2.2580 3.6656 0.4656 C.3 1 <0> -0.1427 12 N1 -0.7392 2.2295 -0.9047 N.pl3 1 <0> -0.6739 13 C10 -1.6171 1.3902 -1.4889 C.2 1 <0> 0.5607 14 S1 -1.8711 -0.1724 -0.8371 S.2 1 <0> -0.6141 15 N2 -2.2952 1.7811 -2.5861 N.pl3 1 <0> -0.6866 16 C11 -3.3248 0.9109 -3.1595 C.3 1 <0> 0.3081 17 C12 -2.6726 -0.3629 -3.7007 C.3 1 <0> -0.1437 18 C13 -3.7479 -1.2717 -4.2995 C.3 1 <0> -0.1123 19 C14 -4.4583 -0.5387 -5.4393 C.3 1 <0> -0.1241 20 C15 -5.1105 0.7351 -4.8982 C.3 1 <0> -0.1132 21 C16 -4.0352 1.6439 -4.2993 C.3 1 <0> -0.1193 22 C17 -4.3035 0.5569 -2.1186 C.1 1 <0> -0.1689 23 C18 -5.0841 0.2746 -1.2883 C.1 1 <0> -0.1734 24 H3 2.4412 5.1417 0.1470 H 1 <0> 0.0547 25 H4 1.3825 6.1513 1.1609 H 1 <0> 0.0559 26 H5 2.3209 4.8289 1.8951 H 1 <0> 0.0579 27 H6 1.7072 2.4525 1.4278 H 1 <0> 0.0880 28 H7 1.8276 2.7652 -0.3204 H 1 <0> 0.0693 29 H8 -1.7679 1.1226 1.3164 H 1 <0> 0.0974 30 H9 -0.3924 1.4933 2.3836 H 1 <0> 0.0745 31 H10 0.2212 3.8697 2.8510 H 1 <0> 0.0664 32 H11 -0.7172 5.1921 2.1167 H 1 <0> 0.0622 33 H12 -2.8169 4.2328 3.0726 H 1 <0> 0.0525 34 H13 -3.2540 2.5398 2.7396 H 1 <0> 0.0559 35 H14 -1.8785 2.9105 3.8068 H 1 <0> 0.0556 36 H15 -1.5528 3.9637 -0.3103 H 1 <0> 0.0521 37 H16 -2.8694 2.8393 0.1028 H 1 <0> 0.0547 38 H17 -2.9000 4.5098 0.7168 H 1 <0> 0.0472 39 H18 -0.5953 3.1148 -1.2739 H 1 <0> 0.3957 40 H19 -2.1014 2.6386 -2.9961 H 1 <0> 0.3968 41 H20 -1.9479 -0.1008 -4.4715 H 1 <0> 0.0615 42 H21 -2.1665 -0.8851 -2.8887 H 1 <0> 0.1225 43 H22 -4.4727 -1.5338 -3.5287 H 1 <0> 0.0682 44 H23 -3.2833 -2.1792 -4.6850 H 1 <0> 0.0664 45 H24 -5.2244 -1.1861 -5.8659 H 1 <0> 0.0650 46 H25 -3.7336 -0.2766 -6.2101 H 1 <0> 0.0618 47 H26 -5.8352 0.4730 -4.1273 H 1 <0> 0.0699 48 H27 -5.6166 1.2573 -5.7101 H 1 <0> 0.0694 49 H28 -4.4999 2.5514 -3.9138 H 1 <0> 0.0708 50 H29 -3.3105 1.9060 -5.0701 H 1 <0> 0.0766 51 H30 -5.7822 0.0221 -0.5458 H 1 <0> 0.2121 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 7 1 13 5 12 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 36 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 15 40 1 34 16 21 1 35 16 17 1 36 16 22 1 37 17 18 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 45 1 45 19 46 1 46 20 21 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 22 23 3 52 23 51 1 @MOLECULE ZINC00097279 51 52 0 0 0 SMALL USER_CHARGES 3-(1-ethynylcyclohexyl)-1-(3,3,5-trimethylcyclohexyl)-thiourea @ATOM 1 C1 0.0785 1.1370 -0.0323 C.3 1 <0> -0.1464 2 C2 -0.6616 1.6064 1.2219 C.3 1 <0> -0.0877 3 H1 -1.6802 1.2184 1.2092 H 1 <0> 0.0796 4 C3 -0.6987 3.1357 1.2499 C.3 1 <0> -0.1208 5 C4 -1.4388 3.6050 2.5040 C.3 1 <0> 0.1425 6 H2 -2.4574 3.2171 2.4913 H 1 <0> 0.1207 7 C5 -0.7122 3.0896 3.7479 C.3 1 <0> -0.1168 8 C6 -0.6752 1.5603 3.7199 C.3 1 <0> -0.0565 9 C7 0.0650 1.0909 2.4658 C.3 1 <0> -0.1066 10 C8 -2.1049 1.0157 3.7021 C.3 1 <0> -0.1510 11 C9 0.0514 1.0449 4.9638 C.3 1 <0> -0.1422 12 N1 -1.4743 5.0693 2.5308 N.pl3 1 <0> -0.6825 13 C10 -2.4428 5.7322 1.8682 C.2 1 <0> 0.5604 14 S1 -3.6316 4.8630 0.9951 S.2 1 <0> -0.6105 15 N2 -2.4754 7.0793 1.8928 N.pl3 1 <0> -0.6855 16 C11 -3.4649 7.8029 1.0906 C.3 1 <0> 0.3069 17 C12 -3.1916 9.3058 1.1777 C.3 1 <0> -0.1191 18 C13 -4.2250 10.0615 0.3399 C.3 1 <0> -0.1134 19 C14 -5.6283 9.7665 0.8734 C.3 1 <0> -0.1241 20 C15 -5.9016 8.2636 0.7863 C.3 1 <0> -0.1124 21 C16 -4.8682 7.5080 1.6241 C.3 1 <0> -0.1431 22 C17 -3.3719 7.3678 -0.3126 C.1 1 <0> -0.1708 23 C18 -3.2977 7.0208 -1.4316 C.1 1 <0> -0.1720 24 H3 0.1049 0.0475 -0.0522 H 1 <0> 0.0559 25 H4 1.0971 1.5249 -0.0196 H 1 <0> 0.0516 26 H5 -0.4391 1.5042 -0.9184 H 1 <0> 0.0564 27 H6 0.3199 3.5236 1.2625 H 1 <0> 0.0569 28 H7 -1.2163 3.5028 0.3637 H 1 <0> 0.0804 29 H8 -1.2395 3.4239 4.6413 H 1 <0> 0.0689 30 H9 0.3063 3.4775 3.7606 H 1 <0> 0.0661 31 H10 0.0913 0.0014 2.4458 H 1 <0> 0.0665 32 H11 1.0835 1.4789 2.4785 H 1 <0> 0.0619 33 H12 -2.0785 -0.0737 3.6821 H 1 <0> 0.0578 34 H13 -2.6322 1.3501 4.5955 H 1 <0> 0.0547 35 H14 -2.6225 1.3829 2.8159 H 1 <0> 0.0663 36 H15 1.0699 1.4328 4.9765 H 1 <0> 0.0543 37 H16 -0.4759 1.3792 5.8572 H 1 <0> 0.0555 38 H17 0.0778 -0.0446 4.9438 H 1 <0> 0.0590 39 H18 -0.8007 5.5618 3.0254 H 1 <0> 0.3944 40 H19 -1.8437 7.5698 2.4418 H 1 <0> 0.3980 41 H20 -3.2604 9.6280 2.2167 H 1 <0> 0.0770 42 H21 -2.1918 9.5159 0.7976 H 1 <0> 0.0710 43 H22 -4.1561 9.7393 -0.6992 H 1 <0> 0.0700 44 H23 -4.0303 11.1321 0.4019 H 1 <0> 0.0698 45 H24 -6.3645 10.3049 0.2765 H 1 <0> 0.0653 46 H25 -5.6971 10.0887 1.9124 H 1 <0> 0.0620 47 H26 -5.8327 7.9414 -0.2528 H 1 <0> 0.0684 48 H27 -6.9013 8.0535 1.1663 H 1 <0> 0.0668 49 H28 -5.0629 6.4373 1.5620 H 1 <0> 0.1214 50 H29 -4.9370 7.8302 2.6631 H 1 <0> 0.0620 51 H30 -3.2314 6.7104 -2.4325 H 1 <0> 0.2129 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 7 1 13 5 12 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 10 1 19 8 11 1 20 9 31 1 21 9 32 1 22 10 33 1 23 10 34 1 24 10 35 1 25 11 36 1 26 11 37 1 27 11 38 1 28 12 13 1 29 12 39 1 30 13 14 2 31 13 15 1 32 15 16 1 33 15 40 1 34 16 21 1 35 16 17 1 36 16 22 1 37 17 18 1 38 17 41 1 39 17 42 1 40 18 19 1 41 18 43 1 42 18 44 1 43 19 20 1 44 19 45 1 45 19 46 1 46 20 21 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 22 23 3 52 23 51 1 @MOLECULE ZINC00098939 37 39 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-[2-oxo-2-(2-pyridyl)ethyl]-1-prop-2-ynyl-indolin-2-one @ATOM 1 C1 1.3159 6.8958 -2.4712 C.1 1 <0> -0.1583 2 C2 1.0496 6.6136 -1.3632 C.1 1 <0> -0.2245 3 C3 0.7157 6.2597 0.0261 C.3 1 <0> 0.2224 4 N1 -0.3191 5.2227 0.0307 N.am 1 <0> -0.5492 5 C4 -0.0484 3.8539 0.0218 C.ar 1 <0> 0.1587 6 C5 1.1628 3.1647 0.0075 C.ar 1 <0> -0.1398 7 C6 1.1746 1.7854 0.0004 C.ar 1 <0> -0.0726 8 C7 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1423 9 C8 -1.2193 1.7532 0.0173 C.ar 1 <0> -0.0419 10 C9 -1.2338 3.1299 0.0292 C.ar 1 <0> -0.1361 11 C10 -2.3526 4.1460 0.0442 C.3 1 <0> 0.1613 12 C11 -1.6377 5.4805 0.0440 C.2 1 <0> 0.5058 13 O1 -2.1576 6.5763 0.0531 O.2 1 <0> -0.4605 14 C12 -3.1998 3.9919 1.3089 C.3 1 <0> -0.1527 15 C13 -4.3065 5.0146 1.2999 C.2 1 <0> 0.4069 16 O2 -4.4077 5.7900 0.3737 O.2 1 <0> -0.4158 17 C14 -5.2670 5.0722 2.4185 C.ar 1 <0> 0.0437 18 C15 -6.2898 6.0215 2.4046 C.ar 1 <0> -0.1099 19 C16 -7.1840 6.0623 3.4624 C.ar 1 <0> -0.0840 20 C17 -7.0261 5.1539 4.4976 C.ar 1 <0> -0.1411 21 C18 -5.9866 4.2376 4.4461 C.ar 1 <0> 0.0966 22 N2 -5.1546 4.2162 3.4287 N.ar 1 <0> -0.4458 23 O3 -3.1672 4.0110 -1.1221 O.3 1 <0> -0.5269 24 H1 1.5541 7.1482 -3.4622 H 1 <0> 0.2221 25 H2 0.3471 7.1431 0.5475 H 1 <0> 0.1140 26 H3 1.6070 5.8859 0.5300 H 1 <0> 0.1118 27 H4 2.0940 3.7116 0.0015 H 1 <0> 0.1285 28 H5 2.1161 1.2565 -0.0114 H 1 <0> 0.1346 29 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1342 30 H7 -2.1485 1.2027 0.0191 H 1 <0> 0.1329 31 H8 -3.5948 3.0736 1.3357 H 1 <0> 0.1146 32 H9 -2.5723 4.1433 2.1873 H 1 <0> 0.1189 33 H10 -6.3829 6.7145 1.5815 H 1 <0> 0.1483 34 H11 -7.9857 6.7858 3.4801 H 1 <0> 0.1444 35 H12 -7.7065 5.1596 5.3362 H 1 <0> 0.1439 36 H13 -5.8614 3.5288 5.2513 H 1 <0> 0.1666 37 H14 -3.9012 4.6391 -1.1640 H 1 <0> 0.3914 @BOND 1 1 2 3 2 1 24 1 3 2 3 1 4 3 4 1 5 3 25 1 6 3 26 1 7 4 12 am 8 4 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 27 1 13 7 8 ar 14 7 28 1 15 8 9 ar 16 8 29 1 17 9 10 ar 18 9 30 1 19 10 11 1 20 11 12 1 21 11 14 1 22 11 23 1 23 12 13 2 24 14 15 1 25 14 31 1 26 14 32 1 27 15 16 2 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 33 1 33 19 20 ar 34 19 34 1 35 20 21 ar 36 20 35 1 37 21 22 ar 38 21 36 1 39 23 37 1 @MOLECULE ZINC00098943 37 39 0 0 0 SMALL USER_CHARGES 3-hydroxy-3-[2-oxo-2-(2-pyridyl)ethyl]-1-prop-2-ynyl-indolin-2-one @ATOM 1 C1 -4.0589 6.4429 -5.1340 C.1 1 <0> -0.1615 2 C2 -4.8081 6.4877 -4.2312 C.1 1 <0> -0.2216 3 C3 -5.7473 6.5439 -3.0992 C.3 1 <0> 0.2216 4 N1 -4.9957 6.5776 -1.8422 N.am 1 <0> -0.5495 5 C4 -4.5781 7.7530 -1.2169 C.ar 1 <0> 0.1589 6 C5 -4.7452 9.0878 -1.5812 C.ar 1 <0> -0.1402 7 C6 -4.2324 10.0919 -0.7866 C.ar 1 <0> -0.0726 8 C7 -3.5491 9.7838 0.3757 C.ar 1 <0> -0.1425 9 C8 -3.3795 8.4607 0.7443 C.ar 1 <0> -0.0419 10 C9 -3.8904 7.4566 -0.0471 C.ar 1 <0> -0.1361 11 C10 -3.8778 5.9497 0.0686 C.3 1 <0> 0.1612 12 C11 -4.6288 5.4801 -1.1592 C.2 1 <0> 0.5044 13 O1 -4.8562 4.3296 -1.4684 O.2 1 <0> -0.4553 14 C12 -2.4414 5.4228 0.0525 C.3 1 <0> -0.1525 15 C13 -2.4592 3.9160 0.0451 C.2 1 <0> 0.4002 16 O2 -3.5159 3.3223 0.0520 O.2 1 <0> -0.4083 17 C14 -1.1902 3.1633 0.0295 C.ar 1 <0> 0.0448 18 C15 -1.2129 1.7680 0.0173 C.ar 1 <0> -0.1108 19 C16 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0839 20 C17 1.1691 1.8007 0.0006 C.ar 1 <0> -0.1420 21 C18 1.1173 3.1864 0.0080 C.ar 1 <0> 0.0963 22 N2 -0.0346 3.8194 0.0220 N.ar 1 <0> -0.4465 23 O3 -4.5492 5.5333 1.2593 O.3 1 <0> -0.5249 24 H1 -3.3890 6.4028 -5.9415 H 1 <0> 0.2218 25 H2 -6.3889 5.6629 -3.1153 H 1 <0> 0.1147 26 H3 -6.3605 7.4414 -3.1800 H 1 <0> 0.1118 27 H4 -5.2776 9.3365 -2.4874 H 1 <0> 0.1284 28 H5 -4.3649 11.1245 -1.0738 H 1 <0> 0.1345 29 H6 -3.1492 10.5737 0.9942 H 1 <0> 0.1342 30 H7 -2.8471 8.2161 1.6516 H 1 <0> 0.1330 31 H8 -1.9585 5.7465 0.8662 H 1 <0> 0.1144 32 H9 -1.9317 5.7846 -0.8405 H 1 <0> 0.1171 33 H10 -2.1524 1.2354 0.0192 H 1 <0> 0.1480 34 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1442 35 H12 2.1211 1.2910 -0.0105 H 1 <0> 0.1437 36 H13 2.0365 3.7535 0.0027 H 1 <0> 0.1662 37 H14 -4.5962 4.5738 1.3692 H 1 <0> 0.3908 @BOND 1 1 2 3 2 1 24 1 3 2 3 1 4 3 4 1 5 3 25 1 6 3 26 1 7 4 12 am 8 4 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 27 1 13 7 8 ar 14 7 28 1 15 8 9 ar 16 8 29 1 17 9 10 ar 18 9 30 1 19 10 11 1 20 11 12 1 21 11 14 1 22 11 23 1 23 12 13 2 24 14 15 1 25 14 31 1 26 14 32 1 27 15 16 2 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 33 1 33 19 20 ar 34 19 34 1 35 20 21 ar 36 20 35 1 37 21 22 ar 38 21 36 1 39 23 37 1 @MOLECULE ZINC00099483 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1333 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.2913 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1615 5 C5 -2.1223 -0.0589 1.2240 C.1 1 <0> -0.1979 6 C6 -2.6718 0.3197 2.1899 C.1 1 <0> -0.1646 7 N1 -2.1419 -0.0483 -1.1740 N.am 1 <0> -0.7104 8 C7 -1.6887 -0.3611 -2.4042 C.2 1 <0> 0.5864 9 O1 -0.6916 -1.0462 -2.5290 O.2 1 <0> -0.5296 10 C8 -2.4010 0.1268 -3.5973 C.2 1 <0> -0.2797 11 C9 -1.9617 -0.1836 -4.8771 C.2 1 <0> 0.0829 12 C10 -2.6817 0.3491 -5.9774 C.ar 1 <0> -0.1660 13 C11 -2.4117 -0.0866 -7.2829 C.ar 1 <0> -0.0445 14 C12 -3.1418 0.4049 -8.3266 C.ar 1 <0> -0.1373 15 C13 -4.1454 1.3389 -8.1085 C.ar 1 <0> -0.0480 16 C14 -4.4154 1.7956 -6.8351 C.ar 1 <0> -0.0928 17 C15 -3.6806 1.3161 -5.7591 C.ar 1 <0> 0.1525 18 O2 -3.9066 1.7889 -4.5098 O.3 1 <0> -0.2655 19 C16 -3.6122 0.9589 -3.4797 C.2 1 <0> 0.5244 20 O3 -4.3194 0.9040 -2.4911 O.2 1 <0> -0.4372 21 C17 -5.5044 2.8132 -6.6127 C.3 1 <0> -0.0532 22 C18 -4.9040 4.1953 -6.5922 C.2 1 <0> -0.1508 23 C19 -5.3579 5.1187 -7.4030 C.2 1 <0> -0.1859 24 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0581 25 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0504 26 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0546 27 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0956 28 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0761 29 H6 -0.8854 -2.4246 0.8875 H 1 <0> 0.0704 30 H7 -2.4352 -2.4408 0.0122 H 1 <0> 0.0604 31 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0885 32 H9 -3.1633 0.6583 3.0537 H 1 <0> 0.2230 33 H10 -2.9371 0.4980 -1.0745 H 1 <0> 0.4116 34 H11 -1.0969 -0.8120 -5.0307 H 1 <0> 0.1681 35 H12 -1.6284 -0.8083 -7.4620 H 1 <0> 0.1452 36 H13 -2.9366 0.0643 -9.3307 H 1 <0> 0.1407 37 H14 -4.7203 1.7112 -8.9435 H 1 <0> 0.1431 38 H15 -6.2346 2.7462 -7.4192 H 1 <0> 0.0857 39 H16 -5.9963 2.6166 -5.6600 H 1 <0> 0.0903 40 H17 -4.0995 4.4245 -5.9091 H 1 <0> 0.1099 41 H18 -6.1624 4.8895 -8.0862 H 1 <0> 0.0984 42 H19 -4.9276 6.1091 -7.3884 H 1 <0> 0.1004 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 6 32 1 16 7 8 am 17 7 33 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 34 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 35 1 28 14 15 ar 29 14 36 1 30 15 16 ar 31 15 37 1 32 16 17 ar 33 16 21 1 34 17 18 1 35 18 19 1 36 19 20 2 37 21 22 1 38 21 38 1 39 21 39 1 40 22 23 2 41 22 40 1 42 23 41 1 43 23 42 1 @MOLECULE ZINC00099484 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1491 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1315 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.2912 4 C4 -1.4133 -2.0590 0.1302 C.3 1 <0> -0.1618 5 C5 -2.1086 -0.1465 -1.2365 C.1 1 <0> -0.1986 6 C6 -2.6472 0.1623 -2.2329 C.1 1 <0> -0.1643 7 N1 -2.1548 0.0345 1.1543 N.am 1 <0> -0.7104 8 C7 -1.7155 -0.1898 2.4086 C.2 1 <0> 0.5864 9 O1 -0.7201 -0.8639 2.5928 O.2 1 <0> -0.5294 10 C8 -2.4408 0.3813 3.5560 C.2 1 <0> -0.2797 11 C9 -2.0092 0.1725 4.8589 C.2 1 <0> 0.0828 12 C10 -2.7780 0.7283 5.9138 C.ar 1 <0> -0.1659 13 C11 -2.2904 0.7237 7.2288 C.ar 1 <0> -0.0445 14 C12 -3.0237 1.2998 8.2260 C.ar 1 <0> -0.1373 15 C13 -4.2526 1.8842 7.9516 C.ar 1 <0> -0.0481 16 C14 -4.7602 1.8834 6.6689 C.ar 1 <0> -0.0928 17 C15 -4.0361 1.2964 5.6399 C.ar 1 <0> 0.1524 18 O2 -4.5432 1.2506 4.3845 O.3 1 <0> -0.2655 19 C16 -3.6503 1.2025 3.3662 C.2 1 <0> 0.5243 20 O3 -3.8404 1.8119 2.3303 O.2 1 <0> -0.4370 21 C17 -6.0978 2.5171 6.3854 C.3 1 <0> -0.0531 22 C18 -7.1724 1.4613 6.4253 C.2 1 <0> -0.1508 23 C19 -8.2069 1.6093 7.2151 C.2 1 <0> -0.1859 24 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0571 25 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0536 26 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0530 27 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0750 28 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0943 29 H6 -0.9132 -2.3457 1.0553 H 1 <0> 0.0888 30 H7 -2.4359 -2.4363 0.1380 H 1 <0> 0.0594 31 H8 -0.8764 -2.4817 -0.7190 H 1 <0> 0.0708 32 H9 -3.1289 0.4385 -3.1240 H 1 <0> 0.2230 33 H10 -2.9487 0.5721 1.0074 H 1 <0> 0.4116 34 H11 -1.1145 -0.3968 5.0634 H 1 <0> 0.1681 35 H12 -1.3382 0.2656 7.4520 H 1 <0> 0.1452 36 H13 -2.6445 1.3006 9.2372 H 1 <0> 0.1407 37 H14 -4.8164 2.3440 8.7498 H 1 <0> 0.1431 38 H15 -6.3068 3.2769 7.1385 H 1 <0> 0.0856 39 H16 -6.0789 2.9793 5.3984 H 1 <0> 0.0903 40 H17 -7.0896 0.5828 5.8026 H 1 <0> 0.1100 41 H18 -8.2897 2.4878 7.8378 H 1 <0> 0.0984 42 H19 -8.9771 0.8527 7.2437 H 1 <0> 0.1004 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 6 32 1 16 7 8 am 17 7 33 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 34 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 35 1 28 14 15 ar 29 14 36 1 30 15 16 ar 31 15 37 1 32 16 17 ar 33 16 21 1 34 17 18 1 35 18 19 1 36 19 20 2 37 21 22 1 38 21 38 1 39 21 39 1 40 22 23 2 41 22 40 1 42 23 41 1 43 23 42 1 @MOLECULE ZINC00099719 30 30 0 0 0 SMALL USER_CHARGES 4-chloro-N-(1-ethyl-1-methyl-prop-2-ynyl)-benzamide @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1525 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1228 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> 0.2903 4 C4 -2.1702 1.4896 1.2801 C.3 1 <0> -0.1642 5 C5 -0.0229 1.5316 2.4618 C.1 1 <0> -0.1886 6 C6 0.5449 1.1427 3.4129 C.1 1 <0> -0.1783 7 N1 -0.7547 3.4840 1.2773 N.am 1 <0> -0.7205 8 C7 -1.3377 4.1445 2.2973 C.2 1 <0> 0.5619 9 O1 -1.8470 3.5247 3.2106 O.2 1 <0> -0.5172 10 C8 -1.3577 5.6222 2.3054 C.ar 1 <0> -0.1325 11 C9 -0.7685 6.3368 1.2607 C.ar 1 <0> -0.0743 12 C10 -0.7959 7.7155 1.2707 C.ar 1 <0> -0.1173 13 C11 -1.3958 8.3914 2.3204 C.ar 1 <0> -0.0110 14 C12 -1.9765 7.6879 3.3627 C.ar 1 <0> -0.1168 15 C13 -1.9609 6.3091 3.3607 C.ar 1 <0> -0.0457 16 Cl1 -1.4204 10.1272 2.3293 Cl 1 <0> -0.0583 17 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 18 H2 -1.0205 -0.3814 0.0098 H 1 <0> 0.0633 19 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.0631 20 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0732 21 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0801 22 H6 -2.1554 0.3997 1.2741 H 1 <0> 0.0733 23 H7 -2.6804 1.8411 2.1769 H 1 <0> 0.0818 24 H8 -2.6974 1.8507 0.3970 H 1 <0> 0.0659 25 H9 1.0528 0.7948 4.2635 H 1 <0> 0.2172 26 H10 -0.3482 3.9786 0.5485 H 1 <0> 0.4024 27 H11 -0.2965 5.8109 0.4440 H 1 <0> 0.1355 28 H12 -0.3446 8.2693 0.4608 H 1 <0> 0.1419 29 H13 -2.4428 8.2204 4.1784 H 1 <0> 0.1429 30 H14 -2.4147 5.7616 4.1735 H 1 <0> 0.1471 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 22 1 12 4 23 1 13 4 24 1 14 5 6 3 15 6 25 1 16 7 8 am 17 7 26 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 27 1 24 12 13 ar 25 12 28 1 26 13 14 ar 27 13 16 1 28 14 15 ar 29 14 29 1 30 15 30 1 @MOLECULE ZINC00099721 30 30 0 0 0 SMALL USER_CHARGES 4-chloro-N-(1-ethyl-1-methyl-prop-2-ynyl)-benzamide @ATOM 1 C1 3.9340 -6.2909 -0.0678 C.3 1 <0> -0.1525 2 C2 3.9062 -4.7612 -0.0599 C.3 1 <0> -0.1227 3 C3 2.4547 -4.2776 -0.0433 C.3 1 <0> 0.2903 4 C4 1.7550 -4.8069 1.2101 C.3 1 <0> -0.1642 5 C5 1.7582 -4.7748 -1.2410 C.1 1 <0> -0.1886 6 C6 1.2027 -5.1713 -2.1963 C.1 1 <0> -0.1782 7 N1 2.4281 -2.8129 -0.0357 N.am 1 <0> -0.7205 8 C7 1.2489 -2.1604 -0.0210 C.2 1 <0> 0.5620 9 O1 0.2074 -2.7872 -0.0140 O.2 1 <0> -0.5172 10 C8 1.2221 -0.6828 -0.0133 C.ar 1 <0> -0.1325 11 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0457 12 C10 -0.0166 1.3747 0.0096 C.ar 1 <0> -0.1169 13 C11 1.1717 2.0863 0.0021 C.ar 1 <0> -0.0111 14 C12 2.3852 1.4185 -0.0131 C.ar 1 <0> -0.1173 15 C13 2.4166 0.0399 -0.0208 C.ar 1 <0> -0.0744 16 Cl1 1.1402 3.8220 0.0111 Cl 1 <0> -0.0583 17 H1 3.4182 -6.6591 -0.9547 H 1 <0> 0.0602 18 H2 4.9680 -6.6355 -0.0796 H 1 <0> 0.0631 19 H3 3.4355 -6.6681 0.8251 H 1 <0> 0.0633 20 H4 4.4047 -4.3841 -0.9529 H 1 <0> 0.0732 21 H5 4.4219 -4.3931 0.8270 H 1 <0> 0.0801 22 H6 0.7210 -4.4624 1.2219 H 1 <0> 0.0818 23 H7 1.7748 -5.8967 1.2044 H 1 <0> 0.0733 24 H8 2.2708 -4.4388 2.0970 H 1 <0> 0.0659 25 H9 0.7059 -5.5259 -3.0506 H 1 <0> 0.2172 26 H10 3.2592 -2.3126 -0.0413 H 1 <0> 0.4024 27 H11 -0.9251 -0.5578 0.0082 H 1 <0> 0.1471 28 H12 -0.9598 1.9009 0.0169 H 1 <0> 0.1430 29 H13 3.3085 1.9786 -0.0188 H 1 <0> 0.1419 30 H14 3.3633 -0.4797 -0.0322 H 1 <0> 0.1355 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 22 1 12 4 23 1 13 4 24 1 14 5 6 3 15 6 25 1 16 7 8 am 17 7 26 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 27 1 24 12 13 ar 25 12 28 1 26 13 14 ar 27 13 16 1 28 14 15 ar 29 14 29 1 30 15 30 1 @MOLECULE ZINC00099813 41 43 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-oxo-BLAHcarboxamide @ATOM 1 C1 -7.6484 3.8321 0.0959 C.3 1 <0> -0.1525 2 C2 -6.2629 3.1832 0.0794 C.3 1 <0> -0.1217 3 C3 -6.4129 1.6606 0.0716 C.3 1 <0> 0.2936 4 C4 -7.1692 1.2162 1.3251 C.3 1 <0> -0.1653 5 C5 -7.1625 1.2475 -1.1260 C.1 1 <0> -0.1904 6 C6 -7.7604 0.9181 -2.0812 C.1 1 <0> -0.1759 7 N1 -5.0863 1.0393 0.0557 N.am 1 <0> -0.7237 8 C7 -4.9711 -0.3035 0.0465 C.2 1 <0> 0.5721 9 O1 -5.9686 -0.9996 0.0514 O.2 1 <0> -0.4882 10 C8 -3.6386 -0.9275 0.0306 C.2 1 <0> -0.2612 11 C9 -2.4892 -0.1468 0.0248 C.2 1 <0> 0.0455 12 C10 -1.2360 -0.7879 0.0091 C.ar 1 <0> -0.1741 13 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0077 14 C12 -0.0169 1.3927 0.0097 C.ar 1 <0> -0.1250 15 C13 1.1602 2.0841 0.0022 C.ar 1 <0> -0.0843 16 C14 2.3799 1.4152 -0.0122 C.ar 1 <0> -0.1235 17 C15 2.4324 0.0532 -0.0204 C.ar 1 <0> -0.0815 18 C16 1.2402 -0.6880 -0.0134 C.ar 1 <0> -0.0835 19 C17 1.2543 -2.0970 -0.0206 C.ar 1 <0> -0.0207 20 C18 0.1007 -2.8097 -0.0148 C.ar 1 <0> -0.1452 21 C19 -1.1533 -2.1873 0.0004 C.ar 1 <0> 0.1974 22 O2 -2.2724 -2.9419 0.0060 O.3 1 <0> -0.2577 23 C20 -3.4951 -2.3860 0.0205 C.2 1 <0> 0.5165 24 O3 -4.4849 -3.0943 0.0248 O.2 1 <0> -0.4153 25 H1 -8.2035 3.5262 -0.7909 H 1 <0> 0.0606 26 H2 -8.1873 3.5155 0.9890 H 1 <0> 0.0636 27 H3 -7.5416 4.9168 0.1015 H 1 <0> 0.0628 28 H4 -5.7079 3.4891 0.9662 H 1 <0> 0.0798 29 H5 -5.7241 3.4998 -0.8137 H 1 <0> 0.0729 30 H6 -6.6142 1.5220 2.2119 H 1 <0> 0.0658 31 H7 -8.1563 1.6784 1.3369 H 1 <0> 0.0737 32 H8 -7.2761 0.1314 1.3195 H 1 <0> 0.0829 33 H9 -8.2951 0.6235 -2.9355 H 1 <0> 0.2171 34 H10 -4.2908 1.5944 0.0518 H 1 <0> 0.3977 35 H11 -2.5560 0.9311 0.0315 H 1 <0> 0.1509 36 H12 -0.9578 1.9228 0.0170 H 1 <0> 0.1304 37 H13 1.1443 3.1640 0.0078 H 1 <0> 0.1319 38 H14 3.2984 1.9833 -0.0180 H 1 <0> 0.1310 39 H15 3.3862 -0.4532 -0.0326 H 1 <0> 0.1361 40 H16 2.2001 -2.6182 -0.0320 H 1 <0> 0.1493 41 H17 0.1506 -3.8885 -0.0217 H 1 <0> 0.1502 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 30 1 12 4 31 1 13 4 32 1 14 5 6 3 15 6 33 1 16 7 8 am 17 7 34 1 18 8 9 2 19 8 10 1 20 10 23 1 21 10 11 2 22 11 12 1 23 11 35 1 24 12 21 ar 25 12 13 ar 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 36 1 30 15 16 ar 31 15 37 1 32 16 17 ar 33 16 38 1 34 17 18 ar 35 17 39 1 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 21 ar 40 20 41 1 41 21 22 1 42 22 23 1 43 23 24 2 @MOLECULE ZINC00099816 41 43 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-oxo-BLAHcarboxamide @ATOM 1 C1 -7.6483 3.8321 0.1001 C.3 1 <0> -0.1525 2 C2 -6.2628 3.1833 0.0823 C.3 1 <0> -0.1217 3 C3 -6.4128 1.6607 0.0763 C.3 1 <0> 0.2935 4 C4 -7.1937 1.2300 -1.1669 C.3 1 <0> -0.1653 5 C5 -7.1388 1.2344 1.2838 C.1 1 <0> -0.1904 6 C6 -7.7178 0.8944 2.2468 C.1 1 <0> -0.1759 7 N1 -5.0862 1.0393 0.0593 N.am 1 <0> -0.7237 8 C7 -4.9710 -0.3035 0.0514 C.2 1 <0> 0.5721 9 O1 -5.9686 -0.9995 0.0584 O.2 1 <0> -0.4882 10 C8 -3.6386 -0.9275 0.0342 C.2 1 <0> -0.2612 11 C9 -2.4892 -0.1468 0.0265 C.2 1 <0> 0.0455 12 C10 -1.2360 -0.7878 0.0101 C.ar 1 <0> -0.1740 13 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0077 14 C12 -0.0169 1.3927 0.0097 C.ar 1 <0> -0.1250 15 C13 1.1602 2.0841 0.0022 C.ar 1 <0> -0.0843 16 C14 2.3799 1.4153 -0.0140 C.ar 1 <0> -0.1235 17 C15 2.4324 0.0532 -0.0213 C.ar 1 <0> -0.0815 18 C16 1.2402 -0.6880 -0.0135 C.ar 1 <0> -0.0835 19 C17 1.2543 -2.0970 -0.0203 C.ar 1 <0> -0.0207 20 C18 0.1007 -2.8098 -0.0122 C.ar 1 <0> -0.1452 21 C19 -1.1533 -2.1873 0.0032 C.ar 1 <0> 0.1974 22 O2 -2.2724 -2.9419 0.0107 O.3 1 <0> -0.2576 23 C20 -3.4950 -2.3860 0.0255 C.2 1 <0> 0.5165 24 O3 -4.4848 -3.0943 0.0319 O.2 1 <0> -0.4153 25 H1 -7.5414 4.9169 0.1044 H 1 <0> 0.0628 26 H2 -8.2046 3.5253 -0.7856 H 1 <0> 0.0636 27 H3 -8.1859 3.5165 0.9942 H 1 <0> 0.0606 28 H4 -5.7065 3.4901 0.9680 H 1 <0> 0.0729 29 H5 -5.7252 3.4989 -0.8118 H 1 <0> 0.0797 30 H6 -7.3005 0.1453 -1.1712 H 1 <0> 0.0829 31 H7 -8.1807 1.6923 -1.1543 H 1 <0> 0.0737 32 H8 -6.6561 1.5457 -2.0611 H 1 <0> 0.0657 33 H9 -8.2357 0.5903 3.1081 H 1 <0> 0.2171 34 H10 -4.2907 1.5944 0.0537 H 1 <0> 0.3977 35 H11 -2.5560 0.9312 0.0326 H 1 <0> 0.1509 36 H12 -0.9578 1.9228 0.0170 H 1 <0> 0.1304 37 H13 1.1443 3.1640 0.0081 H 1 <0> 0.1319 38 H14 3.2984 1.9833 -0.0200 H 1 <0> 0.1310 39 H15 3.3862 -0.4532 -0.0335 H 1 <0> 0.1361 40 H16 2.2001 -2.6182 -0.0317 H 1 <0> 0.1493 41 H17 0.1507 -3.8886 -0.0181 H 1 <0> 0.1503 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 28 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 30 1 12 4 31 1 13 4 32 1 14 5 6 3 15 6 33 1 16 7 8 am 17 7 34 1 18 8 9 2 19 8 10 1 20 10 23 1 21 10 11 2 22 11 12 1 23 11 35 1 24 12 21 ar 25 12 13 ar 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 36 1 30 15 16 ar 31 15 37 1 32 16 17 ar 33 16 38 1 34 17 18 ar 35 17 39 1 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 21 ar 40 20 41 1 41 21 22 1 42 22 23 1 43 23 24 2 @MOLECULE ZINC00099819 35 36 0 0 0 SMALL USER_CHARGES 6-bromo-N-(1-ethyl-1-methyl-prop-2-ynyl)-2-oxo-chromene-3-carboxamide @ATOM 1 C1 1.2009 -6.3951 -2.5418 C.3 1 <0> -0.1488 2 C2 0.4890 -6.9075 -1.2881 C.3 1 <0> -0.1356 3 C3 1.2257 -6.4085 -0.0434 C.3 1 <0> 0.2959 4 C4 0.5137 -6.9208 1.2102 C.3 1 <0> -0.1635 5 C5 2.6104 -6.9075 -0.0598 C.1 1 <0> -0.1982 6 C6 3.7148 -7.3054 -0.0729 C.1 1 <0> -0.1638 7 N1 1.2345 -4.9435 -0.0357 N.am 1 <0> -0.7186 8 C7 0.0715 -4.2627 -0.0205 C.2 1 <0> 0.5739 9 O1 -0.9854 -4.8645 -0.0133 O.2 1 <0> -0.4921 10 C8 0.0804 -2.7901 -0.0127 C.2 1 <0> -0.2448 11 C9 1.2760 -2.0927 -0.0208 C.2 1 <0> 0.0398 12 C10 1.2379 -0.6753 -0.0134 C.ar 1 <0> -0.1623 13 C11 2.4312 0.0626 -0.0208 C.ar 1 <0> -0.0157 14 C12 2.3870 1.4275 -0.0130 C.ar 1 <0> -0.1207 15 C13 1.1674 2.0921 0.0021 C.ar 1 <0> -0.0238 16 C14 -0.0168 1.3866 0.0097 C.ar 1 <0> -0.1293 17 C15 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1782 18 O2 -1.1596 -0.6925 0.0098 O.3 1 <0> -0.2594 19 C16 -1.1780 -2.0357 0.0033 C.2 1 <0> 0.5197 20 O3 -2.2408 -2.6281 0.0110 O.2 1 <0> -0.4062 21 Br1 3.9969 2.4194 -0.0230 Br 1 <0> -0.0266 22 H1 2.2263 -6.7646 -2.5539 H 1 <0> 0.0541 23 H2 0.6761 -6.7506 -3.4285 H 1 <0> 0.0583 24 H3 1.2075 -5.3052 -2.5360 H 1 <0> 0.0511 25 H4 0.4824 -7.9974 -1.2939 H 1 <0> 0.0768 26 H5 -0.5364 -6.5380 -1.2760 H 1 <0> 0.0966 27 H6 -0.5117 -6.5514 1.2223 H 1 <0> 0.0898 28 H7 0.5071 -8.0108 1.2044 H 1 <0> 0.0715 29 H8 1.0385 -6.5654 2.0969 H 1 <0> 0.0605 30 H9 4.7026 -7.6614 -0.0846 H 1 <0> 0.2230 31 H10 2.0774 -4.4636 -0.0415 H 1 <0> 0.3982 32 H11 2.2196 -2.6180 -0.0330 H 1 <0> 0.1561 33 H12 3.3830 -0.4478 -0.0330 H 1 <0> 0.1526 34 H13 1.1467 3.1719 0.0078 H 1 <0> 0.1546 35 H14 -0.9594 1.9137 0.0170 H 1 <0> 0.1588 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 27 1 12 4 28 1 13 4 29 1 14 5 6 3 15 6 30 1 16 7 8 am 17 7 31 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 32 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 33 1 28 14 15 ar 29 14 21 1 30 15 16 ar 31 15 34 1 32 16 17 ar 33 16 35 1 34 17 18 1 35 18 19 1 36 19 20 2 @MOLECULE ZINC00099822 35 36 0 0 0 SMALL USER_CHARGES 6-bromo-N-(1-ethyl-1-methyl-prop-2-ynyl)-2-oxo-chromene-3-carboxamide @ATOM 1 C1 7.4455 -3.0479 -0.0892 C.3 1 <0> -0.1527 2 C2 6.0834 -2.3514 -0.0720 C.3 1 <0> -0.1218 3 C3 6.2861 -0.8349 -0.0648 C.3 1 <0> 0.2936 4 C4 7.0565 -0.4173 -1.3189 C.3 1 <0> -0.1655 5 C5 7.0503 -0.4477 1.1322 C.1 1 <0> -0.1920 6 C6 7.6599 -0.1389 2.0869 C.1 1 <0> -0.1741 7 N1 4.9818 -0.1679 -0.0483 N.am 1 <0> -0.7222 8 C7 4.9132 1.1781 -0.0395 C.2 1 <0> 0.5693 9 O1 5.9342 1.8390 -0.0452 O.2 1 <0> -0.4851 10 C8 3.6021 1.8485 -0.0229 C.2 1 <0> -0.2436 11 C9 2.4325 1.1084 -0.0148 C.2 1 <0> 0.0387 12 C10 1.1920 1.7952 0.0003 C.ar 1 <0> -0.1621 13 C11 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0158 14 C12 -1.2036 1.7438 0.0172 C.ar 1 <0> -0.1207 15 C13 -1.2317 3.1325 0.0307 C.ar 1 <0> -0.0241 16 C14 -0.0600 3.8586 0.0234 C.ar 1 <0> -0.1293 17 C15 1.1655 3.2013 0.0082 C.ar 1 <0> 0.1777 18 O2 2.3116 3.9153 0.0015 O.3 1 <0> -0.2598 19 C16 3.5123 3.3130 -0.0132 C.2 1 <0> 0.5190 20 O3 4.5276 3.9834 -0.0189 O.2 1 <0> -0.4064 21 Br1 -2.8256 0.7717 0.0189 Br 1 <0> -0.0267 22 H1 7.9944 -2.7504 -0.9827 H 1 <0> 0.0637 23 H2 8.0114 -2.7612 0.7971 H 1 <0> 0.0606 24 H3 7.3011 -4.1283 -0.0944 H 1 <0> 0.0632 25 H4 5.5345 -2.6488 0.8215 H 1 <0> 0.0733 26 H5 5.5174 -2.6381 -0.9583 H 1 <0> 0.0802 27 H6 7.2010 0.6630 -1.3138 H 1 <0> 0.0827 28 H7 8.0270 -0.9136 -1.3312 H 1 <0> 0.0744 29 H8 6.4906 -0.7040 -2.2053 H 1 <0> 0.0662 30 H9 8.2050 0.1373 2.9407 H 1 <0> 0.2174 31 H10 4.1675 -0.6950 -0.0437 H 1 <0> 0.3989 32 H11 2.4640 0.0289 -0.0206 H 1 <0> 0.1569 33 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.1529 34 H13 -2.1805 3.6482 0.0422 H 1 <0> 0.1545 35 H14 -0.0938 4.9381 0.0299 H 1 <0> 0.1586 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 27 1 12 4 28 1 13 4 29 1 14 5 6 3 15 6 30 1 16 7 8 am 17 7 31 1 18 8 9 2 19 8 10 1 20 10 19 1 21 10 11 2 22 11 12 1 23 11 32 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 33 1 28 14 15 ar 29 14 21 1 30 15 16 ar 31 15 34 1 32 16 17 ar 33 16 35 1 34 17 18 1 35 18 19 1 36 19 20 2 @MOLECULE ZINC00100066 42 42 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-3,4,5-trimethoxy-benzamide @ATOM 1 C1 4.8901 1.0625 -2.5356 C.3 1 <0> -0.1496 2 C2 4.9958 0.1783 -1.2914 C.3 1 <0> -0.1339 3 C3 4.9130 1.0507 -0.0372 C.3 1 <0> 0.2926 4 C4 5.0187 0.1666 1.2070 C.3 1 <0> -0.1625 5 C5 6.0173 2.0241 -0.0427 C.1 1 <0> -0.1986 6 C6 6.8980 2.8003 -0.0472 C.1 1 <0> -0.1646 7 N1 3.6334 1.7640 -0.0222 N.am 1 <0> -0.7151 8 C7 2.4766 1.0726 -0.0148 C.2 1 <0> 0.5676 9 O1 2.4948 -0.1431 -0.0207 O.2 1 <0> -0.5214 10 C8 1.1873 1.7913 0.0003 C.ar 1 <0> -0.0624 11 C9 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1713 12 C10 -1.2186 1.7512 0.0173 C.ar 1 <0> 0.1434 13 C11 -1.2381 3.1433 0.0293 C.ar 1 <0> 0.0561 14 C12 -0.0437 3.8588 0.0222 C.ar 1 <0> 0.1441 15 C13 1.1649 3.1881 0.0076 C.ar 1 <0> -0.2025 16 O2 -0.0662 5.2186 0.0293 O.3 1 <0> -0.2985 17 C14 1.1961 5.8883 0.0208 C.3 1 <0> 0.0214 18 O3 -2.4251 3.8050 0.0437 O.3 1 <0> -0.3119 19 C15 -3.0033 4.1277 -1.2225 C.3 1 <0> 0.0354 20 O4 -2.3871 1.0553 0.0195 O.3 1 <0> -0.2990 21 C16 -2.2929 -0.3706 0.0118 C.3 1 <0> 0.0213 22 H1 3.9381 1.5932 -2.5244 H 1 <0> 0.0522 23 H2 5.7078 1.7832 -2.5397 H 1 <0> 0.0539 24 H3 4.9492 0.4410 -3.4290 H 1 <0> 0.0579 25 H4 5.9478 -0.3524 -1.3026 H 1 <0> 0.0758 26 H5 4.1781 -0.5424 -1.2873 H 1 <0> 0.0957 27 H6 4.2010 -0.5541 1.2111 H 1 <0> 0.0891 28 H7 5.9707 -0.3641 1.1958 H 1 <0> 0.0707 29 H8 4.9597 0.7881 2.1005 H 1 <0> 0.0604 30 H9 7.6857 3.4946 -0.0511 H 1 <0> 0.2229 31 H10 3.6189 2.7339 -0.0175 H 1 <0> 0.4010 32 H11 0.0021 -0.0041 0.0020 H 1 <0> 0.1515 33 H12 2.0911 3.7435 0.0014 H 1 <0> 0.1370 34 H13 1.7662 5.6003 0.9041 H 1 <0> 0.0592 35 H14 1.7495 5.6092 -0.8758 H 1 <0> 0.0580 36 H15 1.0355 6.9664 0.0278 H 1 <0> 0.1069 37 H16 -3.1860 3.2107 -1.7828 H 1 <0> 0.0468 38 H17 -3.9458 4.6530 -1.0683 H 1 <0> 0.0959 39 H18 -2.3193 4.7654 -1.7824 H 1 <0> 0.0462 40 H19 -1.7607 -0.6947 -0.8825 H 1 <0> 0.0602 41 H20 -1.7519 -0.7038 0.8975 H 1 <0> 0.0615 42 H21 -3.2944 -0.8009 0.0146 H 1 <0> 0.1064 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 27 1 12 4 28 1 13 4 29 1 14 5 6 3 15 6 30 1 16 7 8 am 17 7 31 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 32 1 24 12 13 ar 25 12 20 1 26 13 14 ar 27 13 18 1 28 14 15 ar 29 14 16 1 30 15 33 1 31 16 17 1 32 17 34 1 33 17 35 1 34 17 36 1 35 18 19 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 21 1 40 21 40 1 41 21 41 1 42 21 42 1 @MOLECULE ZINC00100069 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1523 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1228 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2900 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> -0.1644 5 C5 0.0063 -0.0099 -2.4493 C.1 1 <0> -0.1883 6 C6 -0.5615 0.3790 -3.4004 C.1 1 <0> -0.1780 7 N1 0.7381 -1.9623 -1.2648 N.am 1 <0> -0.7190 8 C7 1.3211 -2.6228 -2.2848 C.2 1 <0> 0.5636 9 O1 1.8305 -2.0028 -3.1983 O.2 1 <0> -0.5147 10 C8 1.3411 -4.0987 -2.2930 C.ar 1 <0> -0.0617 11 C9 0.7510 -4.8123 -1.2469 C.ar 1 <0> -0.2026 12 C10 0.7707 -6.1944 -1.2570 C.ar 1 <0> 0.1442 13 C11 1.3783 -6.8754 -2.3085 C.ar 1 <0> 0.0555 14 C12 1.9675 -6.1667 -3.3520 C.ar 1 <0> 0.1438 15 C13 1.9451 -4.7845 -3.3496 C.ar 1 <0> -0.1722 16 O2 2.5607 -6.8348 -4.3774 O.3 1 <0> -0.2989 17 C14 3.1454 -6.0446 -5.4146 C.3 1 <0> 0.0214 18 O3 1.3967 -8.2342 -2.3159 O.3 1 <0> -0.3118 19 C15 0.2999 -8.8944 -2.9510 C.3 1 <0> 0.0355 20 O4 0.1964 -6.8896 -0.2389 O.3 1 <0> -0.2986 21 C16 -0.4085 -6.1270 0.8072 C.3 1 <0> 0.0212 22 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0635 23 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0603 24 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0631 25 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0801 26 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0730 27 H6 2.6808 -0.3290 -0.3846 H 1 <0> 0.0662 28 H7 2.6638 -0.3194 -2.1644 H 1 <0> 0.0819 29 H8 2.1388 1.1220 -1.2617 H 1 <0> 0.0737 30 H9 -1.0694 0.7269 -4.2511 H 1 <0> 0.2172 31 H10 0.3316 -2.4569 -0.5361 H 1 <0> 0.4017 32 H11 0.2802 -4.2845 -0.4307 H 1 <0> 0.1376 33 H12 2.3981 -4.2352 -4.1617 H 1 <0> 0.1505 34 H13 2.3771 -5.4236 -5.8752 H 1 <0> 0.0599 35 H14 3.9223 -5.4075 -4.9918 H 1 <0> 0.0613 36 H15 3.5828 -6.6998 -6.1678 H 1 <0> 0.1067 37 H16 -0.6290 -8.6168 -2.4528 H 1 <0> 0.0462 38 H17 0.2536 -8.5964 -3.9984 H 1 <0> 0.0467 39 H18 0.4386 -9.9736 -2.8861 H 1 <0> 0.0960 40 H19 -0.8277 -6.8021 1.5533 H 1 <0> 0.1068 41 H20 0.3432 -5.4908 1.2744 H 1 <0> 0.0595 42 H21 -1.2025 -5.5063 0.3920 H 1 <0> 0.0580 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 27 1 12 4 28 1 13 4 29 1 14 5 6 3 15 6 30 1 16 7 8 am 17 7 31 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 32 1 24 12 13 ar 25 12 20 1 26 13 14 ar 27 13 18 1 28 14 15 ar 29 14 16 1 30 15 33 1 31 16 17 1 32 17 34 1 33 17 35 1 34 17 36 1 35 18 19 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 21 1 40 21 40 1 41 21 41 1 42 21 42 1 @MOLECULE ZINC00100071 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1523 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1226 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.2902 4 C4 -2.1494 -0.0402 1.2717 C.3 1 <0> -0.1639 5 C5 -2.1452 -0.0460 -1.1797 C.1 1 <0> -0.1865 6 C6 -2.7131 0.3429 -2.1308 C.1 1 <0> -0.1806 7 N1 -1.4134 -1.9985 0.0048 N.am 1 <0> -0.7212 8 C7 -2.5713 -2.6882 0.0122 C.2 1 <0> 0.5662 9 O1 -3.6324 -2.0947 0.0255 O.2 1 <0> -0.5230 10 C8 -2.5513 -4.1641 0.0041 C.ar 1 <0> -0.1369 11 C9 -1.3330 -4.8476 -0.0054 C.ar 1 <0> -0.0790 12 C10 -1.3159 -6.2254 -0.0125 C.ar 1 <0> -0.1825 13 C11 -2.5076 -6.9375 -0.0107 C.ar 1 <0> 0.1292 14 C12 -3.7269 -6.2618 -0.0018 C.ar 1 <0> 0.0927 15 C13 -3.7509 -4.8807 0.0117 C.ar 1 <0> -0.1132 16 O2 -4.8926 -6.9623 -0.0010 O.3 1 <0> -0.3038 17 C14 -6.1045 -6.2051 0.0084 C.3 1 <0> 0.0231 18 O3 -2.4856 -8.2954 -0.0182 O.3 1 <0> -0.3009 19 C15 -1.2020 -8.9233 -0.0277 C.3 1 <0> 0.0230 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0627 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0600 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0631 23 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0730 24 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0799 25 H6 -2.1642 1.0497 1.2777 H 1 <0> 0.0725 26 H7 -3.1720 -0.4175 1.2794 H 1 <0> 0.0818 27 H8 -1.6223 -0.4013 2.1547 H 1 <0> 0.0655 28 H9 -3.2209 0.6907 -2.9814 H 1 <0> 0.2167 29 H10 -0.5669 -2.4720 -0.0058 H 1 <0> 0.4022 30 H11 -0.4044 -4.2961 -0.0075 H 1 <0> 0.1309 31 H12 -0.3733 -6.7525 -0.0198 H 1 <0> 0.1436 32 H13 -4.6947 -4.3558 0.0235 H 1 <0> 0.1499 33 H14 -6.1366 -5.5819 0.9022 H 1 <0> 0.0578 34 H15 -6.1440 -5.5716 -0.8777 H 1 <0> 0.0576 35 H16 -6.9572 -6.8840 0.0081 H 1 <0> 0.1042 36 H17 -1.3272 -10.0061 -0.0329 H 1 <0> 0.1043 37 H18 -0.6540 -8.6166 -0.9186 H 1 <0> 0.0582 38 H19 -0.6456 -8.6262 0.8613 H 1 <0> 0.0583 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 3 15 6 28 1 16 7 8 am 17 7 29 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 30 1 24 12 13 ar 25 12 31 1 26 13 14 ar 27 13 18 1 28 14 15 ar 29 14 16 1 30 15 32 1 31 16 17 1 32 17 33 1 33 17 34 1 34 17 35 1 35 18 19 1 36 19 36 1 37 19 37 1 38 19 38 1 @MOLECULE ZINC00100072 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1524 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1226 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.2902 4 C4 -2.1733 -0.0268 -1.2266 C.3 1 <0> -0.1639 5 C5 -2.1223 -0.0589 1.2240 C.1 1 <0> -0.1865 6 C6 -2.6718 0.3197 2.1899 C.1 1 <0> -0.1806 7 N1 -1.4134 -1.9985 0.0048 N.am 1 <0> -0.7212 8 C7 -2.5713 -2.6882 0.0122 C.2 1 <0> 0.5662 9 O1 -3.6324 -2.0947 0.0255 O.2 1 <0> -0.5230 10 C8 -2.5513 -4.1641 0.0041 C.ar 1 <0> -0.1369 11 C9 -1.3330 -4.8476 -0.0054 C.ar 1 <0> -0.0790 12 C10 -1.3159 -6.2254 -0.0125 C.ar 1 <0> -0.1825 13 C11 -2.5076 -6.9375 -0.0107 C.ar 1 <0> 0.1292 14 C12 -3.7269 -6.2618 -0.0018 C.ar 1 <0> 0.0927 15 C13 -3.7509 -4.8807 0.0117 C.ar 1 <0> -0.1132 16 O2 -4.8926 -6.9623 -0.0010 O.3 1 <0> -0.3038 17 C14 -6.1045 -6.2051 0.0084 C.3 1 <0> 0.0231 18 O3 -2.4856 -8.2954 -0.0182 O.3 1 <0> -0.3009 19 C15 -1.2020 -8.9233 -0.0277 C.3 1 <0> 0.0229 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0627 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0631 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0600 23 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0799 24 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0730 25 H6 -1.6631 -0.3783 -2.1234 H 1 <0> 0.0655 26 H7 -3.1959 -0.4041 -1.2189 H 1 <0> 0.0818 27 H8 -2.1881 1.0631 -1.2207 H 1 <0> 0.0725 28 H9 -3.1633 0.6583 3.0537 H 1 <0> 0.2167 29 H10 -0.5669 -2.4720 -0.0058 H 1 <0> 0.4022 30 H11 -0.4044 -4.2961 -0.0075 H 1 <0> 0.1309 31 H12 -0.3733 -6.7525 -0.0198 H 1 <0> 0.1436 32 H13 -4.6947 -4.3558 0.0235 H 1 <0> 0.1499 33 H14 -6.1366 -5.5819 0.9022 H 1 <0> 0.0576 34 H15 -6.1440 -5.5716 -0.8777 H 1 <0> 0.0578 35 H16 -6.9572 -6.8840 0.0081 H 1 <0> 0.1042 36 H17 -1.3272 -10.0061 -0.0329 H 1 <0> 0.1043 37 H18 -0.6540 -8.6166 -0.9186 H 1 <0> 0.0583 38 H19 -0.6456 -8.6262 0.8613 H 1 <0> 0.0582 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 3 15 6 28 1 16 7 8 am 17 7 29 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 30 1 24 12 13 ar 25 12 31 1 26 13 14 ar 27 13 18 1 28 14 15 ar 29 14 16 1 30 15 32 1 31 16 17 1 32 17 33 1 33 17 34 1 34 17 35 1 35 18 19 1 36 19 36 1 37 19 37 1 38 19 38 1 @MOLECULE ZINC00100183 30 30 0 0 0 SMALL USER_CHARGES 3,4-dichloro-N-(1-ethyl-1-methyl-prop-2-ynyl)-benzamide @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1527 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1227 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> 0.2909 4 C4 -2.1702 1.4896 1.2801 C.3 1 <0> -0.1647 5 C5 -0.0229 1.5316 2.4618 C.1 1 <0> -0.1904 6 C6 0.5449 1.1427 3.4129 C.1 1 <0> -0.1759 7 N1 -0.7547 3.4840 1.2773 N.am 1 <0> -0.7187 8 C7 -1.3377 4.1445 2.2973 C.2 1 <0> 0.5633 9 O1 -1.8470 3.5247 3.2106 O.2 1 <0> -0.5123 10 C8 -1.3577 5.6222 2.3054 C.ar 1 <0> -0.1194 11 C9 -0.7684 6.3368 1.2606 C.ar 1 <0> -0.0712 12 C10 -0.7941 7.7154 1.2706 C.ar 1 <0> -0.1039 13 C11 -1.3937 8.3922 2.3198 C.ar 1 <0> -0.0089 14 C12 -1.9759 7.6890 3.3626 C.ar 1 <0> -0.0397 15 C13 -1.9608 6.3088 3.3605 C.ar 1 <0> -0.0390 16 Cl1 -2.7258 8.5455 4.6733 Cl 1 <0> -0.0349 17 Cl2 -1.4166 10.1281 2.3283 Cl 1 <0> -0.0357 18 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0635 19 H2 0.5123 -0.3556 -0.8948 H 1 <0> 0.0633 20 H3 0.5293 -0.3651 0.8851 H 1 <0> 0.0603 21 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0735 22 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0805 23 H6 -2.1554 0.3997 1.2741 H 1 <0> 0.0740 24 H7 -2.6804 1.8411 2.1769 H 1 <0> 0.0819 25 H8 -2.6974 1.8507 0.3970 H 1 <0> 0.0664 26 H9 1.0528 0.7948 4.2635 H 1 <0> 0.2174 27 H10 -0.3482 3.9786 0.5485 H 1 <0> 0.4028 28 H11 -0.2965 5.8105 0.4440 H 1 <0> 0.1426 29 H12 -0.3420 8.2686 0.4607 H 1 <0> 0.1521 30 H13 -2.4143 5.7614 4.1735 H 1 <0> 0.1574 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 23 1 12 4 24 1 13 4 25 1 14 5 6 3 15 6 26 1 16 7 8 am 17 7 27 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 28 1 24 12 13 ar 25 12 29 1 26 13 14 ar 27 13 17 1 28 14 15 ar 29 14 16 1 30 15 30 1 @MOLECULE ZINC00100185 30 30 0 0 0 SMALL USER_CHARGES 3,4-dichloro-N-(1-ethyl-1-methyl-prop-2-ynyl)-benzamide @ATOM 1 C1 4.8767 4.1276 2.4738 C.3 1 <0> -0.1488 2 C2 5.7183 3.8915 1.2181 C.3 1 <0> -0.1334 3 C3 4.8994 4.2585 -0.0211 C.3 1 <0> 0.2936 4 C4 5.6939 3.9057 -1.2802 C.3 1 <0> -0.1628 5 C5 4.6131 5.7023 -0.0101 C.1 1 <0> -0.2007 6 C6 4.3847 6.8538 -0.0013 C.1 1 <0> -0.1624 7 N1 3.6397 3.5107 -0.0131 N.am 1 <0> -0.7150 8 C7 3.6559 2.1630 -0.0209 C.2 1 <0> 0.5673 9 O1 4.7159 1.5680 -0.0347 O.2 1 <0> -0.5189 10 C8 2.3851 1.4087 -0.0128 C.ar 1 <0> -0.1200 11 C9 1.1661 2.0895 0.0021 C.ar 1 <0> -0.0709 12 C10 -0.0167 1.3808 0.0096 C.ar 1 <0> -0.1039 13 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0084 14 C12 1.2086 -0.6860 -0.0137 C.ar 1 <0> -0.0401 15 C13 2.3989 0.0129 -0.0209 C.ar 1 <0> -0.0381 16 Cl1 1.2229 -2.4219 -0.0237 Cl 1 <0> -0.0346 17 Cl2 -1.4913 -0.8891 0.0116 Cl 1 <0> -0.0356 18 H1 5.4601 3.8661 3.3566 H 1 <0> 0.0581 19 H2 4.5891 5.1777 2.5263 H 1 <0> 0.0535 20 H3 3.9814 3.5072 2.4331 H 1 <0> 0.0523 21 H4 6.0059 2.8414 1.1656 H 1 <0> 0.0950 22 H5 6.6136 4.5118 1.2588 H 1 <0> 0.0758 23 H6 5.1105 4.1672 -2.1631 H 1 <0> 0.0606 24 H7 6.6312 4.4621 -1.2862 H 1 <0> 0.0711 25 H8 5.9059 2.8366 -1.2884 H 1 <0> 0.0891 26 H9 4.1804 7.8837 0.0065 H 1 <0> 0.2230 27 H10 2.7939 3.9855 -0.0021 H 1 <0> 0.4021 28 H11 1.1497 3.1693 0.0078 H 1 <0> 0.1418 29 H12 -0.9599 1.9069 0.0170 H 1 <0> 0.1517 30 H13 3.3387 -0.5190 -0.0324 H 1 <0> 0.1584 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 23 1 12 4 24 1 13 4 25 1 14 5 6 3 15 6 26 1 16 7 8 am 17 7 27 1 18 8 9 2 19 8 10 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 28 1 24 12 13 ar 25 12 29 1 26 13 14 ar 27 13 17 1 28 14 15 ar 29 14 16 1 30 15 30 1 @MOLECULE ZINC00100188 27 27 0 0 0 SMALL USER_CHARGES N-[(1S)-1-ethyl-1-methyl-prop-2-ynyl]thiophene-2-carboxamide @ATOM 1 C1 -6.0034 -1.6180 0.0517 C.3 1 <0> -0.1521 2 C2 -4.8289 -0.6376 0.0454 C.3 1 <0> -0.1230 3 C3 -3.5131 -1.4181 0.0288 C.3 1 <0> 0.2916 4 C4 -3.4304 -2.3049 1.2728 C.3 1 <0> -0.1647 5 C5 -3.4567 -2.2591 -1.1780 C.1 1 <0> -0.1892 6 C6 -3.4117 -2.9299 -2.1404 C.1 1 <0> -0.1770 7 N1 -2.3884 -0.4793 0.0227 N.am 1 <0> -0.7195 8 C7 -1.1232 -0.9434 0.0081 C.2 1 <0> 0.6075 9 O1 -0.9150 -2.1425 0.0001 O.2 1 <0> -0.5108 10 C8 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2399 11 C9 1.3623 -0.2702 -0.0124 C.2 1 <0> -0.0700 12 C10 2.2105 0.8090 -0.0147 C.2 1 <0> -0.1772 13 C11 1.6881 2.0634 -0.0030 C.2 1 <0> -0.1793 14 S1 -0.0221 1.7798 0.0118 S.3 1 <0> 0.1366 15 H1 -6.9408 -1.0620 0.0636 H 1 <0> 0.0633 16 H2 -5.9617 -2.2408 -0.8418 H 1 <0> 0.0603 17 H3 -5.9445 -2.2498 0.9380 H 1 <0> 0.0634 18 H4 -4.8706 -0.0147 0.9389 H 1 <0> 0.0807 19 H5 -4.8878 -0.0058 -0.8409 H 1 <0> 0.0738 20 H6 -3.4721 -1.6821 2.1664 H 1 <0> 0.0666 21 H7 -4.2671 -3.0034 1.2774 H 1 <0> 0.0743 22 H8 -2.4930 -2.8609 1.2610 H 1 <0> 0.0820 23 H9 -3.3715 -3.5299 -3.0012 H 1 <0> 0.2176 24 H10 -2.5544 0.4764 0.0291 H 1 <0> 0.4023 25 H11 1.7384 -1.2826 -0.0218 H 1 <0> 0.1483 26 H12 3.2805 0.6629 -0.0261 H 1 <0> 0.1424 27 H13 2.2115 3.0081 -0.0032 H 1 <0> 0.1921 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 20 1 12 4 21 1 13 4 22 1 14 5 6 3 15 6 23 1 16 7 8 am 17 7 24 1 18 8 9 2 19 8 10 1 20 10 14 1 21 10 11 2 22 11 12 1 23 11 25 1 24 12 13 2 25 12 26 1 26 13 14 1 27 13 27 1 @MOLECULE ZINC00100189 27 27 0 0 0 SMALL USER_CHARGES N-[(1R)-1-ethyl-1-methyl-prop-2-ynyl]thiophene-2-carboxamide @ATOM 1 C1 -0.0417 1.4812 -2.4882 C.3 1 <0> -0.1521 2 C2 -0.7579 1.9746 -1.2294 C.3 1 <0> -0.1230 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2916 4 C4 1.4175 1.9974 -0.0007 C.3 1 <0> -0.1647 5 C5 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1892 6 C6 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1770 7 N1 -0.7036 1.9402 1.2154 N.am 1 <0> -0.7195 8 C7 -0.2271 1.6144 2.4333 C.2 1 <0> 0.6075 9 O1 0.7728 0.9276 2.5317 O.2 1 <0> -0.5108 10 C8 -0.9132 2.0871 3.6393 C.2 1 <0> -0.2399 11 C9 -0.5921 1.8681 4.9698 C.2 1 <0> -0.0700 12 C10 -1.4135 2.4344 5.9125 C.2 1 <0> -0.1772 13 C11 -2.4821 3.1688 5.5062 C.2 1 <0> -0.1794 14 S1 -2.3748 3.1008 3.7773 S.3 1 <0> 0.1367 15 H1 -0.5689 1.8423 -3.3713 H 1 <0> 0.0633 16 H2 0.9809 1.8585 -2.4960 H 1 <0> 0.0634 17 H3 -0.0270 0.3913 -2.4942 H 1 <0> 0.0603 18 H4 -1.7805 1.5973 -1.2217 H 1 <0> 0.0738 19 H5 -0.7727 3.0645 -1.2234 H 1 <0> 0.0807 20 H6 1.9277 1.6458 -0.8975 H 1 <0> 0.0743 21 H7 1.4027 3.0872 0.0052 H 1 <0> 0.0666 22 H8 1.9447 1.6363 0.8823 H 1 <0> 0.0820 23 H9 0.0322 -2.2278 -0.0102 H 1 <0> 0.2175 24 H10 -1.5006 2.4876 1.1370 H 1 <0> 0.4023 25 H11 0.2672 1.2779 5.2523 H 1 <0> 0.1483 26 H12 -1.2125 2.2981 6.9649 H 1 <0> 0.1424 27 H13 -3.2176 3.6756 6.1133 H 1 <0> 0.1921 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 20 1 12 4 21 1 13 4 22 1 14 5 6 3 15 6 23 1 16 7 8 am 17 7 24 1 18 8 9 2 19 8 10 1 20 10 14 1 21 10 11 2 22 11 12 1 23 11 25 1 24 12 13 2 25 12 26 1 26 13 14 1 27 13 27 1 @MOLECULE ZINC00100191 33 33 0 0 0 SMALL USER_CHARGES 2-(4-chlorophenyl)-N-(1-ethyl-1-methyl-prop-2-ynyl)-acetamide @ATOM 1 C1 3.7382 1.5202 -0.0255 C.3 1 <0> -0.1529 2 C2 2.4238 0.7372 -0.0171 C.3 1 <0> -0.1220 3 C3 1.2475 1.7155 -0.0006 C.3 1 <0> 0.2896 4 C4 1.3286 2.5894 1.2526 C.3 1 <0> -0.1633 5 C5 1.3026 2.5692 -1.1985 C.1 1 <0> -0.1864 6 C6 1.3464 3.2501 -2.1539 C.1 1 <0> -0.1818 7 N1 -0.0111 0.9658 0.0074 N.am 1 <0> -0.7274 8 C7 -1.1873 1.6238 0.0165 C.2 1 <0> 0.5154 9 O1 -1.2037 2.8365 0.0232 O.2 1 <0> -0.5133 10 C8 -2.4820 0.8526 0.0185 C.3 1 <0> -0.1035 11 C9 -3.6406 1.8162 0.0292 C.ar 1 <0> -0.0637 12 C10 -4.1698 2.2471 1.2314 C.ar 1 <0> -0.0923 13 C11 -5.2288 3.1353 1.2419 C.ar 1 <0> -0.1085 14 C12 -5.7665 3.5843 0.0489 C.ar 1 <0> -0.0331 15 C13 -5.2401 3.1483 -1.1540 C.ar 1 <0> -0.1084 16 C14 -4.1775 2.2645 -1.1632 C.ar 1 <0> -0.0919 17 Cl1 -7.1008 4.6948 0.0612 Cl 1 <0> -0.0703 18 H1 3.7790 2.1523 -0.9125 H 1 <0> 0.0597 19 H2 3.7960 2.1428 0.8674 H 1 <0> 0.0628 20 H3 4.5762 0.8232 -0.0372 H 1 <0> 0.0625 21 H4 2.3830 0.1051 0.8699 H 1 <0> 0.0795 22 H5 2.3661 0.1146 -0.9100 H 1 <0> 0.0725 23 H6 1.2878 1.9573 2.1396 H 1 <0> 0.0648 24 H7 2.2650 3.1472 1.2466 H 1 <0> 0.0714 25 H8 0.4906 3.2864 1.2643 H 1 <0> 0.0811 26 H9 1.3857 3.8591 -3.0084 H 1 <0> 0.2161 27 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.4034 28 H11 -2.5355 0.2301 -0.8747 H 1 <0> 0.1058 29 H12 -2.5271 0.2204 0.9052 H 1 <0> 0.1070 30 H13 -3.7528 1.8931 2.1627 H 1 <0> 0.1301 31 H14 -5.6393 3.4753 2.1812 H 1 <0> 0.1341 32 H15 -5.6593 3.4988 -2.0856 H 1 <0> 0.1338 33 H16 -3.7663 1.9244 -2.1022 H 1 <0> 0.1292 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 23 1 12 4 24 1 13 4 25 1 14 5 6 3 15 6 26 1 16 7 8 am 17 7 27 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 30 1 27 13 14 ar 28 13 31 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 32 1 33 16 33 1 @MOLECULE ZINC00100194 33 33 0 0 0 SMALL USER_CHARGES 2-(4-chlorophenyl)-N-(1-ethyl-1-methyl-prop-2-ynyl)-acetamide @ATOM 1 C1 1.0210 3.5696 -2.4840 C.3 1 <0> -0.1471 2 C2 0.3797 4.1641 -1.2285 C.3 1 <0> -0.1328 3 C3 1.1197 3.6573 0.0110 C.3 1 <0> 0.2927 4 C4 0.4035 4.1507 1.2698 C.3 1 <0> -0.1616 5 C5 2.5006 4.1668 0.0006 C.1 1 <0> -0.1985 6 C6 3.6020 4.5732 -0.0078 C.1 1 <0> -0.1673 7 N1 1.1395 2.1925 0.0030 N.am 1 <0> -0.7235 8 C7 -0.0184 1.5028 0.0103 C.2 1 <0> 0.5197 9 O1 -1.0768 2.0948 0.0185 O.2 1 <0> -0.5198 10 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1038 11 C9 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.0635 12 C10 -2.0465 -0.7766 1.2149 C.ar 1 <0> -0.0922 13 C11 -3.3452 -1.2497 1.2254 C.ar 1 <0> -0.1084 14 C12 -4.0058 -1.4828 0.0323 C.ar 1 <0> -0.0330 15 C13 -3.3680 -1.2368 -1.1705 C.ar 1 <0> -0.1084 16 C14 -2.0714 -0.7584 -1.1797 C.ar 1 <0> -0.0917 17 Cl1 -5.6347 -2.0831 0.0447 Cl 1 <0> -0.0703 18 H1 0.9592 2.4821 -2.4433 H 1 <0> 0.0523 19 H2 0.4938 3.9307 -3.3670 H 1 <0> 0.0566 20 H3 2.0668 3.8725 -2.5360 H 1 <0> 0.0526 21 H4 -0.6661 3.8613 -1.1765 H 1 <0> 0.0943 22 H5 0.4414 5.2516 -1.2692 H 1 <0> 0.0728 23 H6 0.9307 3.7897 2.1529 H 1 <0> 0.0590 24 H7 0.3888 5.2406 1.2758 H 1 <0> 0.0684 25 H8 -0.6191 3.7734 1.2775 H 1 <0> 0.0883 26 H9 4.5871 4.9366 -0.0152 H 1 <0> 0.2222 27 H10 1.9860 1.7190 -0.0077 H 1 <0> 0.4025 28 H11 0.5123 -0.3556 -0.8948 H 1 <0> 0.1064 29 H12 0.5293 -0.3651 0.8851 H 1 <0> 0.1066 30 H13 -1.5291 -0.5988 2.1460 H 1 <0> 0.1299 31 H14 -3.8425 -1.4415 2.1646 H 1 <0> 0.1339 32 H15 -3.8834 -1.4182 -2.1021 H 1 <0> 0.1339 33 H16 -1.5735 -0.5660 -2.1186 H 1 <0> 0.1297 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 23 1 12 4 24 1 13 4 25 1 14 5 6 3 15 6 26 1 16 7 8 am 17 7 27 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 30 1 27 13 14 ar 28 13 31 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 32 1 33 16 33 1 @MOLECULE ZINC00100196 35 35 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-2-(4-nitrophenyl)-acetamide @ATOM 1 C1 1.2432 -6.5199 -4.5321 C.3 1 <0> -0.1532 2 C2 1.2507 -6.0167 -3.0872 C.3 1 <0> -0.1221 3 C3 1.2299 -4.4869 -3.0798 C.3 1 <0> 0.2901 4 C4 2.4649 -3.9565 -3.8109 C.3 1 <0> -0.1639 5 C5 0.0147 -4.0094 -3.7594 C.1 1 <0> -0.1891 6 C6 -0.9546 -3.6285 -4.3014 C.1 1 <0> -0.1786 7 N1 1.2371 -4.0051 -1.6963 N.am 1 <0> -0.7242 8 C7 1.2215 -2.6813 -1.4436 C.2 1 <0> 0.5171 9 O1 1.2017 -1.8889 -2.3616 O.2 1 <0> -0.5144 10 C8 1.2289 -2.1857 -0.0205 C.3 1 <0> -0.1121 11 C9 1.2084 -0.6789 -0.0132 C.ar 1 <0> -0.0148 12 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1036 13 C11 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0513 14 C12 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0442 15 C13 2.3773 1.4107 -0.0145 C.ar 1 <0> -0.0514 16 C14 2.3960 0.0285 -0.0212 C.ar 1 <0> -0.1038 17 N2 1.1509 3.5656 0.0098 N.pl3 1 <0> 0.0272 18 O2 0.0879 4.1601 0.0228 O.2 1 <0> -0.1588 19 O3 2.1973 4.1889 0.0031 O.3 1 <0> -0.1585 20 H1 0.3433 -6.1663 -5.0353 H 1 <0> 0.0599 21 H2 2.1231 -6.1421 -5.0529 H 1 <0> 0.0630 22 H3 1.2580 -7.6098 -4.5373 H 1 <0> 0.0633 23 H4 2.1506 -6.3703 -2.5839 H 1 <0> 0.0800 24 H5 0.3709 -6.3946 -2.5663 H 1 <0> 0.0731 25 H6 3.3648 -4.3101 -3.3076 H 1 <0> 0.0655 26 H7 2.4596 -4.3150 -4.8402 H 1 <0> 0.0727 27 H8 2.4501 -2.8667 -3.8056 H 1 <0> 0.0808 28 H9 -1.8215 -3.2879 -4.7862 H 1 <0> 0.2167 29 H10 1.2530 -4.6388 -0.9621 H 1 <0> 0.4048 30 H11 2.1288 -2.5393 0.4828 H 1 <0> 0.1149 31 H12 0.3491 -2.5635 0.5004 H 1 <0> 0.1137 32 H13 -0.9258 -0.5567 0.0083 H 1 <0> 0.1453 33 H14 -0.9592 1.9054 0.0170 H 1 <0> 0.1547 34 H15 3.3051 1.9634 -0.0205 H 1 <0> 0.1550 35 H16 3.3385 -0.4987 -0.0324 H 1 <0> 0.1462 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 3 15 6 28 1 16 7 8 am 17 7 29 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 32 1 27 13 14 ar 28 13 33 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 34 1 33 16 35 1 34 17 18 2 35 17 19 1 @MOLECULE ZINC00100197 35 35 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-2-(4-nitrophenyl)-acetamide @ATOM 1 C1 1.1335 7.9249 4.5231 C.3 1 <0> -0.1532 2 C2 1.1269 7.4222 3.0781 C.3 1 <0> -0.1221 3 C3 1.1477 5.8924 3.0701 C.3 1 <0> 0.2901 4 C4 -0.0877 5.3618 3.8003 C.3 1 <0> -0.1639 5 C5 2.3625 5.4146 3.7502 C.1 1 <0> -0.1891 6 C6 3.3315 5.0336 4.2927 C.1 1 <0> -0.1786 7 N1 1.1413 5.4111 1.6864 N.am 1 <0> -0.7243 8 C7 1.1570 4.0874 1.4333 C.2 1 <0> 0.5171 9 O1 1.1763 3.2947 2.3509 O.2 1 <0> -0.5143 10 C8 1.1505 3.5924 0.0099 C.3 1 <0> -0.1121 11 C9 1.1709 2.0855 0.0021 C.ar 1 <0> -0.0149 12 C10 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1037 13 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0514 14 C12 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0441 15 C13 2.3960 0.0285 -0.0212 C.ar 1 <0> -0.0513 16 C14 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1036 17 N2 1.2285 -2.1589 -0.0218 N.pl3 1 <0> 0.0272 18 O2 0.1821 -2.7822 -0.0147 O.2 1 <0> -0.1585 19 O3 2.2914 -2.7535 -0.0356 O.3 1 <0> -0.1588 20 H1 0.2534 7.5468 5.0433 H 1 <0> 0.0630 21 H2 2.0331 7.5711 5.0268 H 1 <0> 0.0599 22 H3 1.1187 9.0147 4.5288 H 1 <0> 0.0633 23 H4 2.0070 7.8003 2.5579 H 1 <0> 0.0731 24 H5 0.2273 7.7760 2.5744 H 1 <0> 0.0800 25 H6 -0.0729 4.2719 3.7946 H 1 <0> 0.0808 26 H7 -0.0830 5.7199 4.8298 H 1 <0> 0.0727 27 H8 -0.9873 5.7156 3.2966 H 1 <0> 0.0655 28 H9 4.1981 4.6928 4.7778 H 1 <0> 0.2167 29 H10 1.1259 6.0451 0.9525 H 1 <0> 0.4048 30 H11 2.0306 3.9704 -0.5103 H 1 <0> 0.1137 31 H12 0.2509 3.9462 -0.4937 H 1 <0> 0.1149 32 H13 -0.9592 1.9054 0.0170 H 1 <0> 0.1462 33 H14 -0.9258 -0.5567 0.0079 H 1 <0> 0.1550 34 H15 3.3385 -0.4987 -0.0327 H 1 <0> 0.1547 35 H16 3.3052 1.9634 -0.0188 H 1 <0> 0.1453 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 3 15 6 28 1 16 7 8 am 17 7 29 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 30 1 22 10 31 1 23 11 16 ar 24 11 12 ar 25 12 13 ar 26 12 32 1 27 13 14 ar 28 13 33 1 29 14 15 ar 30 14 17 1 31 15 16 ar 32 15 34 1 33 16 35 1 34 17 18 2 35 17 19 1 @MOLECULE ZINC00100199 36 36 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-3-phenyl-propanamide @ATOM 1 C1 0.0060 1.4544 2.5084 C.3 1 <0> -0.1527 2 C2 -0.7340 1.9612 1.2689 C.3 1 <0> -0.1222 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2881 4 C4 1.4175 1.9974 -0.0007 C.3 1 <0> -0.1632 5 C5 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1855 6 C6 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1830 7 N1 -0.7264 1.9531 -1.1768 N.am 1 <0> -0.7275 8 C7 -0.2733 1.6404 -2.4069 C.2 1 <0> 0.5145 9 O1 0.7210 0.9572 -2.5314 O.2 1 <0> -0.5244 10 C8 -1.0022 2.1396 -3.6278 C.3 1 <0> -0.1343 11 C9 -0.2860 1.6462 -4.8866 C.3 1 <0> -0.0645 12 C10 -1.0149 2.1454 -6.1075 C.ar 1 <0> -0.0845 13 C11 -2.0232 1.3849 -6.6697 C.ar 1 <0> -0.1168 14 C12 -2.6951 1.8451 -7.7867 C.ar 1 <0> -0.1181 15 C13 -2.3518 3.0611 -8.3476 C.ar 1 <0> -0.1238 16 C14 -1.3397 3.8188 -7.7888 C.ar 1 <0> -0.1181 17 C15 -0.6714 3.3611 -6.6687 C.ar 1 <0> -0.1167 18 H1 -0.5042 1.8059 3.4052 H 1 <0> 0.0624 19 H2 0.0208 0.3645 2.5024 H 1 <0> 0.0596 20 H3 1.0286 1.8316 2.5007 H 1 <0> 0.0628 21 H4 -0.7488 3.0511 1.2749 H 1 <0> 0.0792 22 H5 -1.7566 1.5839 1.2767 H 1 <0> 0.0723 23 H6 1.9277 1.6458 -0.8975 H 1 <0> 0.0813 24 H7 1.4027 3.0872 0.0052 H 1 <0> 0.0646 25 H8 1.9447 1.6363 0.8823 H 1 <0> 0.0712 26 H9 0.0322 -2.2278 -0.0102 H 1 <0> 0.2164 27 H10 -1.5217 2.4995 -1.0772 H 1 <0> 0.4034 28 H11 -2.0248 1.7623 -3.6201 H 1 <0> 0.0947 29 H12 -1.0170 3.2295 -3.6218 H 1 <0> 0.0958 30 H13 0.7365 2.0234 -4.8944 H 1 <0> 0.0807 31 H14 -0.2713 0.5563 -4.8926 H 1 <0> 0.0800 32 H15 -2.2886 0.4331 -6.2339 H 1 <0> 0.1212 33 H16 -3.4856 1.2529 -8.2235 H 1 <0> 0.1220 34 H17 -2.8742 3.4188 -9.2225 H 1 <0> 0.1213 35 H18 -1.0713 4.7687 -8.2272 H 1 <0> 0.1221 36 H19 0.1194 3.9532 -6.2321 H 1 <0> 0.1217 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 23 1 12 4 24 1 13 4 25 1 14 5 6 3 15 6 26 1 16 7 8 am 17 7 27 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 32 1 30 14 15 ar 31 14 33 1 32 15 16 ar 33 15 34 1 34 16 17 ar 35 16 35 1 36 17 36 1 @MOLECULE ZINC00100201 36 36 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-3-phenyl-propanamide @ATOM 1 C1 -2.1940 1.5030 -1.2182 C.3 1 <0> -0.1527 2 C2 -0.7587 2.0326 -1.2291 C.3 1 <0> -0.1222 3 C3 -0.0187 1.5258 0.0104 C.3 1 <0> 0.2882 4 C4 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1632 5 C5 -0.7077 2.0005 1.2215 C.1 1 <0> -0.1855 6 C6 -1.2572 2.3791 2.1874 C.1 1 <0> -0.1830 7 N1 1.3557 2.0329 0.0000 N.am 1 <0> -0.7276 8 C7 2.1996 1.7132 1.0011 C.2 1 <0> 0.5144 9 O1 1.8211 1.0057 1.9106 O.2 1 <0> -0.5244 10 C8 3.6134 2.2348 0.9904 C.3 1 <0> -0.1343 11 C9 4.3534 1.7279 2.2300 C.3 1 <0> -0.0645 12 C10 5.7672 2.2496 2.2193 C.ar 1 <0> -0.0845 13 C11 6.7697 1.5167 1.6121 C.ar 1 <0> -0.1167 14 C12 8.0657 1.9974 1.5981 C.ar 1 <0> -0.1181 15 C13 8.3610 3.2063 2.2000 C.ar 1 <0> -0.1238 16 C14 7.3594 3.9365 2.8121 C.ar 1 <0> -0.1180 17 C15 6.0625 3.4583 2.8216 C.ar 1 <0> -0.1168 18 H1 -2.7212 1.8641 -2.1013 H 1 <0> 0.0624 19 H2 -2.1793 0.4131 -1.2242 H 1 <0> 0.0628 20 H3 -2.7042 1.8545 -0.3214 H 1 <0> 0.0597 21 H4 -0.7734 3.1225 -1.2231 H 1 <0> 0.0723 22 H5 -0.2485 1.6811 -2.1259 H 1 <0> 0.0792 23 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0814 24 H7 -1.0205 -0.3814 0.0098 H 1 <0> 0.0712 25 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0646 26 H9 -1.7486 2.7177 3.0513 H 1 <0> 0.2164 27 H10 1.6584 2.5987 -0.7274 H 1 <0> 0.4033 28 H11 4.1236 1.8833 0.0936 H 1 <0> 0.0958 29 H12 3.5986 3.3247 0.9964 H 1 <0> 0.0947 30 H13 3.8432 2.0795 3.1268 H 1 <0> 0.0800 31 H14 4.3681 0.6381 2.2240 H 1 <0> 0.0807 32 H15 6.5398 0.5702 1.1454 H 1 <0> 0.1217 33 H16 8.8482 1.4268 1.1201 H 1 <0> 0.1221 34 H17 9.3742 3.5802 2.1923 H 1 <0> 0.1213 35 H18 7.5902 4.8808 3.2826 H 1 <0> 0.1219 36 H19 5.2801 4.0287 3.2998 H 1 <0> 0.1212 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 21 1 7 2 22 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 23 1 12 4 24 1 13 4 25 1 14 5 6 3 15 6 26 1 16 7 8 am 17 7 27 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 28 1 22 10 29 1 23 11 12 1 24 11 30 1 25 11 31 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 32 1 30 14 15 ar 31 14 33 1 32 15 16 ar 33 15 34 1 34 16 17 ar 35 16 35 1 36 17 36 1 @MOLECULE ZINC00100204 30 30 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-2-(2-thienyl)acetamide @ATOM 1 C1 5.5583 2.8592 -3.0837 C.3 1 <0> -0.1483 2 C2 4.6503 1.8585 -3.8016 C.3 1 <0> -0.1340 3 C3 4.7162 0.5069 -3.0878 C.3 1 <0> 0.2931 4 C4 3.8083 -0.4938 -3.8057 C.3 1 <0> -0.1617 5 C5 6.1021 0.0108 -3.1033 C.1 1 <0> -0.1973 6 C6 7.2073 -0.3848 -3.1157 C.1 1 <0> -0.1674 7 N1 4.2695 0.6644 -1.7015 N.am 1 <0> -0.7227 8 C7 3.0243 1.1096 -1.4413 C.2 1 <0> 0.5191 9 O1 2.2736 1.3799 -2.3547 O.2 1 <0> -0.5163 10 C8 2.5647 1.2717 -0.0152 C.3 1 <0> -0.0568 11 C9 1.1459 1.7795 0.0007 C.2 1 <0> -0.1305 12 C10 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1438 13 C11 -1.2130 1.7610 0.0173 C.2 1 <0> -0.1563 14 C12 -1.1962 3.1163 0.0303 C.2 1 <0> -0.1721 15 S1 0.5548 3.4640 0.0154 S.3 1 <0> 0.0465 16 H1 5.2258 2.9764 -2.0523 H 1 <0> 0.0522 17 H2 6.5844 2.4919 -3.0952 H 1 <0> 0.0535 18 H3 5.5113 3.8221 -3.5922 H 1 <0> 0.0570 19 H4 4.9828 1.7413 -4.8330 H 1 <0> 0.0736 20 H5 3.6242 2.2259 -3.7901 H 1 <0> 0.0951 21 H6 2.7821 -0.1265 -3.7942 H 1 <0> 0.0883 22 H7 4.1407 -0.6110 -4.8371 H 1 <0> 0.0685 23 H8 3.8553 -1.4567 -3.2971 H 1 <0> 0.0592 24 H9 8.1958 -0.7386 -3.1268 H 1 <0> 0.2222 25 H10 4.8698 0.4482 -0.9709 H 1 <0> 0.4029 26 H11 3.2115 1.9845 0.4962 H 1 <0> 0.1098 27 H12 2.6116 0.3087 0.4933 H 1 <0> 0.1171 28 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.1304 29 H14 -2.1503 1.2245 0.0184 H 1 <0> 0.1335 30 H15 -2.0266 3.8068 0.0414 H 1 <0> 0.1855 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 21 1 12 4 22 1 13 4 23 1 14 5 6 3 15 6 24 1 16 7 8 am 17 7 25 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 15 1 24 11 12 2 25 12 13 1 26 12 28 1 27 13 14 2 28 13 29 1 29 14 15 1 30 14 30 1 @MOLECULE ZINC00100205 30 30 0 0 0 SMALL USER_CHARGES N-(1-ethyl-1-methyl-prop-2-ynyl)-2-(2-thienyl)acetamide @ATOM 1 C1 -0.0417 1.4812 -2.4882 C.3 1 <0> -0.1528 2 C2 -0.7579 1.9746 -1.2294 C.3 1 <0> -0.1219 3 C3 -0.0179 1.4678 0.0101 C.3 1 <0> 0.2902 4 C4 1.4175 1.9974 -0.0007 C.3 1 <0> -0.1634 5 C5 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1874 6 C6 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1806 7 N1 -0.7036 1.9402 1.2154 N.am 1 <0> -0.7266 8 C7 -0.2271 1.6144 2.4333 C.2 1 <0> 0.5146 9 O1 0.7694 0.9300 2.5314 O.2 1 <0> -0.5096 10 C8 -0.9325 2.1004 3.6732 C.3 1 <0> -0.0566 11 C9 -0.2036 1.6012 4.8941 C.2 1 <0> -0.1305 12 C10 0.8091 2.1837 5.5813 C.2 1 <0> -0.1440 13 C11 1.3279 1.5369 6.6873 C.2 1 <0> -0.1565 14 C12 0.8157 0.3341 7.0456 C.2 1 <0> -0.1723 15 S1 -0.4447 0.0853 5.8059 S.3 1 <0> 0.0457 16 H1 0.9809 1.8585 -2.4960 H 1 <0> 0.0627 17 H2 -0.0270 0.3913 -2.4942 H 1 <0> 0.0598 18 H3 -0.5689 1.8423 -3.3713 H 1 <0> 0.0625 19 H4 -1.7805 1.5973 -1.2217 H 1 <0> 0.0728 20 H5 -0.7727 3.0645 -1.2234 H 1 <0> 0.0796 21 H6 1.9277 1.6458 -0.8975 H 1 <0> 0.0716 22 H7 1.4027 3.0872 0.0052 H 1 <0> 0.0649 23 H8 1.9447 1.6363 0.8823 H 1 <0> 0.0811 24 H9 0.0322 -2.2278 -0.0102 H 1 <0> 0.2163 25 H10 -1.5006 2.4876 1.1370 H 1 <0> 0.4038 26 H11 -0.9473 3.1903 3.6792 H 1 <0> 0.1174 27 H12 -1.9551 1.7231 3.6809 H 1 <0> 0.1092 28 H13 1.2029 3.1403 5.2711 H 1 <0> 0.1305 29 H14 2.1323 1.9810 7.2547 H 1 <0> 0.1337 30 H15 1.0973 -0.3074 7.8675 H 1 <0> 0.1856 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 19 1 7 2 20 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 21 1 12 4 22 1 13 4 23 1 14 5 6 3 15 6 24 1 16 7 8 am 17 7 25 1 18 8 9 2 19 8 10 1 20 10 11 1 21 10 26 1 22 10 27 1 23 11 15 1 24 11 12 2 25 12 13 1 26 12 28 1 27 13 14 2 28 13 29 1 29 14 15 1 30 14 30 1 @MOLECULE ZINC00100228 24 24 0 0 0 SMALL USER_CHARGES (E)-4-[(3-ethynylphenyl)amino]-4-oxo-but-2-enoic acid @ATOM 1 C1 -3.4450 0.4384 -0.5086 C.1 1 <0> -0.1794 2 C2 -2.4447 1.0342 -0.3575 C.1 1 <0> -0.1436 3 C3 -1.2247 1.7610 -0.1732 C.ar 1 <0> 0.0247 4 C4 -0.0201 1.0758 -0.0050 C.ar 1 <0> -0.1187 5 C5 1.1553 1.7783 0.1668 C.ar 1 <0> -0.0994 6 C6 1.1444 3.1605 0.1783 C.ar 1 <0> -0.1408 7 C7 -0.0505 3.8519 0.0170 C.ar 1 <0> 0.1595 8 C8 -1.2369 3.1548 -0.1563 C.ar 1 <0> -0.0990 9 N1 -0.0564 5.2496 0.0289 N.am 1 <0> -0.6753 10 C9 -1.1135 5.9147 0.5355 C.2 1 <0> 0.5510 11 O1 -2.0183 5.3024 1.0684 O.2 1 <0> -0.5268 12 C10 -1.1726 7.3868 0.4430 C.2 1 <0> -0.2188 13 C11 -2.2260 8.0495 0.9478 C.2 1 <0> -0.0585 14 C12 -2.2851 9.5203 0.8554 C.2 1 <0> 0.4712 15 O2 -1.3811 10.1322 0.3228 O.co2 1 <0> -0.6232 16 H1 -4.3395 -0.0945 -0.6438 H 1 <0> 0.2243 17 H2 -0.0074 -0.0041 -0.0138 H 1 <0> 0.1252 18 H3 2.0868 1.2464 0.2922 H 1 <0> 0.1304 19 H4 2.0674 3.7049 0.3128 H 1 <0> 0.1296 20 H5 -2.1665 3.6901 -0.2818 H 1 <0> 0.1406 21 H6 0.7003 5.7409 -0.3273 H 1 <0> 0.4147 22 H7 -0.3688 7.9308 -0.0305 H 1 <0> 0.1373 23 H8 -3.0299 7.5055 1.4213 H 1 <0> 0.1209 24 O3 -3.3421 10.1854 1.3618 O.co2 1 <0> -0.7460 @BOND 1 1 2 3 2 1 16 1 3 2 3 1 4 3 8 ar 5 3 4 ar 6 4 5 ar 7 4 17 1 8 5 6 ar 9 5 18 1 10 6 7 ar 11 6 19 1 12 7 8 ar 13 7 9 1 14 8 20 1 15 9 10 am 16 9 21 1 17 10 11 2 18 10 12 1 19 12 13 2 20 12 22 1 21 13 14 1 22 13 23 1 23 14 15 2 24 14 24 1