@MOLECULE ZINC52046721 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1841 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1361 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0962 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0578 5 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1029 6 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.0860 7 C6 -3.5879 -2.0862 -1.2242 C.3 1 <0> -0.1128 8 C7 -3.6087 -0.5564 -1.2158 C.3 1 <0> -0.0857 9 C8 -2.1733 -0.0268 -1.2266 C.3 1 <0> -0.1024 10 C9 -4.3248 -0.0630 0.0430 C.3 1 <0> -0.1125 11 C10 -3.5848 -0.5698 1.2825 C.3 1 <0> -0.0857 12 C11 -3.5641 -2.0996 1.2741 C.3 1 <0> -0.1121 13 C12 -2.1494 -0.0402 1.2717 C.3 1 <0> -0.1062 14 N1 0.7106 -0.4894 1.1889 N.pl3 1 <0> -0.6893 15 C13 2.0807 -0.6020 1.1734 C.cat 1 <0> 0.7332 16 N2 2.7493 -0.2770 0.1027 N.pl3 1 <0> -0.7775 17 N3 2.7457 -1.0575 2.2872 N.pl3 1 <0> -0.6911 18 C14 4.2057 -1.1775 2.2707 C.3 1 <0> 0.1232 19 C15 4.6160 -2.5618 1.7273 C.3 1 <0> -0.1456 20 C16 5.8531 -2.9508 2.5741 C.3 1 <0> -0.1256 21 C17 5.4851 -2.4185 3.9814 C.3 1 <0> -0.1288 22 C18 4.7583 -1.0864 3.7039 C.3 1 <0> -0.1302 23 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0614 24 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0937 25 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0799 26 H5 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0662 27 H6 -0.8854 -2.4246 0.8875 H 1 <0> 0.0586 28 H7 -2.8332 -3.6829 0.0093 H 1 <0> 0.0749 29 H8 -3.0777 -2.4378 -2.1210 H 1 <0> 0.0641 30 H9 -4.6105 -2.4635 -1.2165 H 1 <0> 0.0685 31 H10 -4.1359 -0.1953 -2.0988 H 1 <0> 0.0785 32 H11 -2.1881 1.0631 -1.2207 H 1 <0> 0.0738 33 H12 -1.6631 -0.3783 -2.1234 H 1 <0> 0.0689 34 H13 -4.3396 1.0269 0.0490 H 1 <0> 0.0652 35 H14 -5.3474 -0.4403 0.0508 H 1 <0> 0.0687 36 H15 -4.0950 -0.2183 2.1793 H 1 <0> 0.0763 37 H16 -4.5867 -2.4769 1.2819 H 1 <0> 0.0691 38 H17 -3.0369 -2.4607 2.1572 H 1 <0> 0.0607 39 H18 -1.6223 -0.4013 2.1547 H 1 <0> 0.0554 40 H19 -2.1642 1.0497 1.2777 H 1 <0> 0.0749 41 H20 0.2131 -0.7312 1.9857 H 1 <0> 0.4320 42 H21 3.7160 -0.3565 0.0917 H 1 <0> 0.4379 43 H22 2.2482 -1.2993 3.0840 H 1 <0> 0.4326 44 H23 4.6378 -0.3901 1.6531 H 1 <0> 0.0997 45 H24 3.8116 -3.2827 1.8734 H 1 <0> 0.0829 46 H25 4.8818 -2.4940 0.6723 H 1 <0> 0.0786 47 H26 5.9840 -4.0328 2.5924 H 1 <0> 0.0813 48 H27 6.7496 -2.4585 2.1972 H 1 <0> 0.0783 49 H28 4.8211 -3.1163 4.4915 H 1 <0> 0.0739 50 H29 6.3852 -2.2463 4.5715 H 1 <0> 0.0813 51 H30 5.4593 -0.2554 3.7816 H 1 <0> 0.0912 52 H31 3.9402 -0.9529 4.4117 H 1 <0> 0.0809 53 H32 2.2802 0.0443 -0.6831 H 1 <0> 0.4384 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 9 1 9 4 13 1 10 4 5 1 11 5 6 1 12 5 26 1 13 5 27 1 14 6 12 1 15 6 7 1 16 6 28 1 17 7 8 1 18 7 29 1 19 7 30 1 20 8 9 1 21 8 10 1 22 8 31 1 23 9 32 1 24 9 33 1 25 10 11 1 26 10 34 1 27 10 35 1 28 11 12 1 29 11 13 1 30 11 36 1 31 12 37 1 32 12 38 1 33 13 39 1 34 13 40 1 35 14 15 1 36 14 41 1 37 15 16 2 38 15 17 1 39 16 42 1 40 16 53 1 41 17 18 1 42 17 43 1 43 18 22 1 44 18 19 1 45 18 44 1 46 19 20 1 47 19 45 1 48 19 46 1 49 20 21 1 50 20 47 1 51 20 48 1 52 21 22 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 @MOLECULE ZINC17992455 47 50 0 0 0 SMALL USER_CHARGES (5R,7S)-3-[(4-methylsulfanylphenyl)methylamino]adamantan-1-ol @ATOM 1 C1 -0.0225 1.8097 0.0120 C.3 1 <0> -0.1562 2 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.0814 3 C2 0.8484 -0.4107 -1.4889 C.ar 1 <0> -0.0529 4 C3 1.3052 0.5986 -2.3281 C.ar 1 <0> -0.1369 5 C4 1.9732 0.2762 -3.4928 C.ar 1 <0> -0.0690 6 C5 2.1781 -1.0493 -3.8302 C.ar 1 <0> -0.1733 7 C6 1.7195 -2.0564 -3.0006 C.ar 1 <0> -0.0704 8 C7 1.0558 -1.7415 -1.8315 C.ar 1 <0> -0.1005 9 C8 2.9025 -1.3971 -5.1051 C.3 1 <0> 0.0468 10 N1 1.9322 -1.5225 -6.2010 N.4 1 <0> -0.5313 11 C9 2.6039 -1.8618 -7.4626 C.3 1 <0> 0.0707 12 C10 3.6064 -0.7621 -7.8184 C.3 1 <0> -0.1296 13 C11 4.3060 -1.1154 -9.1324 C.3 1 <0> -0.0782 14 H1 5.0267 -0.3247 -9.3882 H 1 <0> 0.0954 15 C12 5.0437 -2.4466 -8.9755 C.3 1 <0> -0.1232 16 C13 4.0412 -3.5463 -8.6197 C.3 1 <0> -0.0765 17 H2 4.5715 -4.5034 -8.5069 H 1 <0> 0.0998 18 C14 3.3416 -3.1930 -7.3057 C.3 1 <0> -0.1309 19 C15 3.0007 -3.6682 -9.7348 C.3 1 <0> -0.1120 20 C16 2.2630 -2.3370 -9.8916 C.3 1 <0> 0.1606 21 C17 3.2655 -1.2372 -10.2475 C.3 1 <0> -0.1494 22 C18 1.5634 -1.9836 -8.5776 C.3 1 <0> -0.1587 23 O1 1.2912 -2.4508 -10.9331 O.3 1 <0> -0.5773 24 H3 -0.5374 2.1644 0.9170 H 1 <0> 0.1208 25 H4 -0.5545 2.1741 -0.8792 H 1 <0> 0.0896 26 H5 1.0095 2.1904 0.0042 H 1 <0> 0.0905 27 H6 1.1419 1.6338 -2.0673 H 1 <0> 0.1345 28 H7 2.3323 1.0600 -4.1432 H 1 <0> 0.1325 29 H8 1.8810 -3.0904 -3.2674 H 1 <0> 0.1357 30 H9 0.6980 -2.5285 -1.1841 H 1 <0> 0.1401 31 H10 3.6253 -0.6032 -5.3444 H 1 <0> 0.1347 32 H11 3.4349 -2.3509 -4.9758 H 1 <0> 0.1358 33 H12 1.2094 -2.3164 -5.9617 H 1 <0> 0.4462 34 H13 3.0761 0.1950 -7.9312 H 1 <0> 0.0866 35 H14 4.3545 -0.6745 -7.0167 H 1 <0> 0.0896 36 H15 5.5467 -2.7006 -9.9202 H 1 <0> 0.0827 37 H16 5.7918 -2.3590 -8.1738 H 1 <0> 0.0749 38 H17 4.0897 -3.1054 -6.5040 H 1 <0> 0.0902 39 H18 2.6209 -3.9837 -7.0499 H 1 <0> 0.0889 40 H19 3.5037 -3.9222 -10.6795 H 1 <0> 0.0861 41 H20 2.2800 -4.4589 -9.4790 H 1 <0> 0.0775 42 H21 2.7352 -0.2801 -10.3603 H 1 <0> 0.0721 43 H22 3.7685 -1.4912 -11.1922 H 1 <0> 0.0868 44 H23 0.8427 -2.7742 -8.3217 H 1 <0> 0.0936 45 H24 1.0331 -1.0265 -8.6904 H 1 <0> 0.0873 46 H25 0.6590 -1.5887 -11.1921 H 1 <0> 0.4132 47 H26 1.3998 -0.5687 -6.3303 H 1 <0> 0.4446 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 28 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 29 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 11 1 21 10 33 1 22 10 47 1 23 11 18 1 24 11 22 1 25 11 12 1 26 12 13 1 27 12 34 1 28 12 35 1 29 13 14 1 30 13 21 1 31 13 15 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 17 1 36 16 18 1 37 16 19 1 38 18 38 1 39 18 39 1 40 19 20 1 41 19 40 1 42 19 41 1 43 20 21 1 44 20 22 1 45 20 23 1 46 21 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 @MOLECULE ZINC52842800 41 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3892 0.0097 C.ar 1 <0> -0.1654 2 C2 1.1621 2.1024 0.0023 C.ar 1 <0> -0.0661 3 C3 2.3770 1.4317 -0.0129 C.ar 1 <0> 0.0064 4 C4 2.4053 0.0269 -0.0207 C.ar 1 <0> 0.0928 5 C5 1.2041 -0.6865 -0.0134 C.ar 1 <0> -0.1602 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2069 7 N1 -1.2023 -0.7163 0.0101 N.pl3 1 <0> -0.8803 8 N2 3.7119 -0.3428 -0.0351 N.2 1 <0> -0.5069 9 C7 4.4670 0.7169 -0.0366 C.2 1 <0> 0.2627 10 N3 3.6987 1.8388 -0.0233 N.pl3 1 <0> -0.4813 11 C8 4.1813 3.2221 -0.0210 C.3 1 <0> 0.1776 12 C9 3.6802 3.9349 1.2366 C.3 1 <0> -0.1169 13 C10 4.1843 5.3795 1.2391 C.3 1 <0> -0.0826 14 C11 5.7142 5.3858 1.2247 C.3 1 <0> -0.1126 15 C12 6.2153 4.6729 -0.0329 C.3 1 <0> -0.0804 16 C13 5.7112 3.2284 -0.0353 C.3 1 <0> -0.1181 17 C14 5.6906 5.3983 -1.2736 C.3 1 <0> -0.1126 18 C15 4.1607 5.3920 -1.2593 C.3 1 <0> -0.0826 19 C16 3.6596 6.1049 -0.0017 C.3 1 <0> -0.1123 20 C17 3.6566 3.9474 -1.2617 C.3 1 <0> -0.1169 21 H1 -0.9611 1.9132 0.0260 H 1 <0> 0.1271 22 H2 1.1408 3.1822 0.0079 H 1 <0> 0.1203 23 H3 1.2147 -1.7665 -0.0196 H 1 <0> 0.1247 24 H4 -2.0473 -0.2401 0.0210 H 1 <0> 0.3978 25 H5 -1.1923 -1.6862 0.0048 H 1 <0> 0.3984 26 H6 5.5469 0.7069 -0.0466 H 1 <0> 0.2069 27 H7 2.5902 3.9304 1.2469 H 1 <0> 0.0714 28 H8 4.0540 3.4182 2.1206 H 1 <0> 0.0700 29 H9 3.8272 5.8874 2.1350 H 1 <0> 0.0784 30 H10 6.0733 6.4150 1.2264 H 1 <0> 0.0693 31 H11 6.0880 4.8691 2.1086 H 1 <0> 0.0655 32 H12 7.3053 4.6774 -0.0431 H 1 <0> 0.0810 33 H13 6.0850 2.7116 0.8486 H 1 <0> 0.0750 34 H14 6.0683 2.7205 -0.9313 H 1 <0> 0.0750 35 H15 6.0498 6.4274 -1.2719 H 1 <0> 0.0693 36 H16 6.0477 4.8904 -2.1696 H 1 <0> 0.0654 37 H17 3.7869 5.9087 -2.1432 H 1 <0> 0.0784 38 H18 2.5696 6.1004 0.0086 H 1 <0> 0.0643 39 H19 4.0187 7.1340 0.0001 H 1 <0> 0.0690 40 H20 4.0137 3.4395 -2.1576 H 1 <0> 0.0699 41 H21 2.5667 3.9429 -1.2515 H 1 <0> 0.0714 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 24 1 14 7 25 1 15 8 9 2 16 9 10 1 17 9 26 1 18 10 11 1 19 11 16 1 20 11 20 1 21 11 12 1 22 12 13 1 23 12 27 1 24 12 28 1 25 13 19 1 26 13 14 1 27 13 29 1 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 1 32 15 17 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 18 1 37 17 35 1 38 17 36 1 39 18 19 1 40 18 20 1 41 18 37 1 42 19 38 1 43 19 39 1 44 20 40 1 45 20 41 1 @MOLECULE ZINC52842800 42 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3892 0.0097 C.ar 1 <0> -0.1365 2 C2 1.1621 2.1024 0.0023 C.ar 1 <0> -0.0390 3 C3 2.3770 1.4317 -0.0129 C.ar 1 <0> 0.0215 4 C4 2.4053 0.0269 -0.0207 C.ar 1 <0> 0.1052 5 C5 1.2041 -0.6865 -0.0134 C.ar 1 <0> -0.1880 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2617 7 N1 -1.2023 -0.7163 0.0101 N.pl3 1 <0> -0.8546 8 N2 3.7119 -0.3428 -0.0351 N.pl3 1 <0> -0.4984 9 C7 4.4670 0.7169 -0.0366 C.cat 1 <0> 0.3496 10 N3 3.6987 1.8388 -0.0233 N.pl3 1 <0> -0.4074 11 C8 4.1813 3.2221 -0.0210 C.3 1 <0> 0.1616 12 C9 3.6802 3.9349 1.2366 C.3 1 <0> -0.1179 13 C10 4.1843 5.3795 1.2391 C.3 1 <0> -0.0818 14 C11 5.7142 5.3858 1.2247 C.3 1 <0> -0.1180 15 C12 6.2153 4.6729 -0.0329 C.3 1 <0> -0.0791 16 C13 5.7112 3.2284 -0.0353 C.3 1 <0> -0.1271 17 C14 5.6906 5.3983 -1.2736 C.3 1 <0> -0.1180 18 C15 4.1607 5.3920 -1.2593 C.3 1 <0> -0.0818 19 C16 3.6596 6.1049 -0.0017 C.3 1 <0> -0.1180 20 C17 3.6566 3.9474 -1.2617 C.3 1 <0> -0.1179 21 H1 -0.9611 1.9132 0.0260 H 1 <0> 0.1532 22 H2 1.1408 3.1822 0.0079 H 1 <0> 0.1490 23 H3 1.2147 -1.7665 -0.0196 H 1 <0> 0.1476 24 H4 -2.0473 -0.2401 0.0210 H 1 <0> 0.4126 25 H5 -1.1923 -1.6862 0.0048 H 1 <0> 0.4104 26 H6 5.5469 0.7069 -0.0466 H 1 <0> 0.2575 27 H7 2.5902 3.9304 1.2469 H 1 <0> 0.0783 28 H8 4.0540 3.4182 2.1206 H 1 <0> 0.0786 29 H9 3.8272 5.8874 2.1350 H 1 <0> 0.0896 30 H10 6.0733 6.4150 1.2264 H 1 <0> 0.0789 31 H11 6.0880 4.8691 2.1086 H 1 <0> 0.0696 32 H12 7.3053 4.6774 -0.0431 H 1 <0> 0.0913 33 H13 6.0850 2.7116 0.8486 H 1 <0> 0.0823 34 H14 6.0683 2.7205 -0.9313 H 1 <0> 0.0823 35 H15 6.0498 6.4274 -1.2719 H 1 <0> 0.0789 36 H16 6.0477 4.8904 -2.1696 H 1 <0> 0.0696 37 H17 3.7869 5.9087 -2.1432 H 1 <0> 0.0896 38 H18 2.5696 6.1004 0.0086 H 1 <0> 0.0688 39 H19 4.0187 7.1340 0.0001 H 1 <0> 0.0786 40 H20 4.0137 3.4395 -2.1576 H 1 <0> 0.0786 41 H21 2.5667 3.9429 -1.2515 H 1 <0> 0.0783 42 H22 4.0334 -1.2579 -0.0425 H 1 <0> 0.4602 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 23 1 12 6 7 1 13 7 24 1 14 7 25 1 15 8 9 2 16 8 42 1 17 9 10 1 18 9 26 1 19 10 11 1 20 11 16 1 21 11 20 1 22 11 12 1 23 12 13 1 24 12 27 1 25 12 28 1 26 13 19 1 27 13 14 1 28 13 29 1 29 14 15 1 30 14 30 1 31 14 31 1 32 15 16 1 33 15 17 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 18 1 38 17 35 1 39 17 36 1 40 18 19 1 41 18 20 1 42 18 37 1 43 19 38 1 44 19 39 1 45 20 40 1 46 20 41 1 @MOLECULE ZINC33817562 41 44 0 0 0 SMALL USER_CHARGES (1S)-1-(1-adamantyl)-2-imidazol-1-yl-ethanol @ATOM 1 C1 1.4949 1.1978 6.5976 C.2 1 <0> -0.0053 2 C2 1.0531 1.9189 5.5496 C.2 1 <0> 0.0134 3 N1 0.0682 1.1822 4.9489 N.pl3 1 <0> -0.4058 4 C3 -0.0618 0.0383 5.6548 C.cat 1 <0> 0.3122 5 N2 0.7986 0.0520 6.6358 N.pl3 1 <0> -0.4985 6 C4 -0.7050 1.5658 3.7651 C.3 1 <0> 0.0925 7 C5 0.0111 1.0724 2.5063 C.3 1 <0> 0.1118 8 H1 1.0652 1.3869 2.4979 H 1 <0> 0.0668 9 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0777 10 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1033 11 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0853 12 C9 -0.7734 3.1225 -1.2231 C.3 1 <0> -0.1132 13 C10 -1.4896 3.6159 0.0357 C.3 1 <0> -0.0857 14 C11 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1089 15 C12 -2.9250 3.0863 0.0466 C.3 1 <0> -0.1130 16 C13 -2.9042 1.5565 0.0381 C.3 1 <0> -0.0877 17 C14 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.1123 18 C15 -2.1642 1.0497 1.2777 C.3 1 <0> -0.1005 19 O1 0.0305 -0.3564 2.4985 O.3 1 <0> -0.6036 20 H2 2.2733 1.4907 7.2865 H 1 <0> 0.2203 21 H3 1.4082 2.8913 5.2418 H 1 <0> 0.2171 22 H4 -0.7603 -0.7573 5.4412 H 1 <0> 0.2542 23 H5 -1.7062 1.1132 3.8186 H 1 <0> 0.1297 24 H6 -0.7993 2.6611 3.7278 H 1 <0> 0.1383 25 H7 1.0193 1.4665 0.0002 H 1 <0> 0.0653 26 H8 0.0022 -0.0141 0.0019 H 1 <0> 0.0658 27 H9 -0.2378 1.2380 -2.1365 H 1 <0> 0.0758 28 H10 0.2586 3.5032 -1.2309 H 1 <0> 0.0636 29 H11 -1.3053 3.4869 -2.1143 H 1 <0> 0.0684 30 H12 -1.5046 4.7158 0.0417 H 1 <0> 0.0756 31 H13 -1.2645 3.4638 2.1802 H 1 <0> 0.0621 32 H14 0.2824 3.4899 1.2674 H 1 <0> 0.0676 33 H15 -3.4398 3.4410 0.9517 H 1 <0> 0.0620 34 H16 -3.4571 3.4507 -0.8445 H 1 <0> 0.0681 35 H17 -3.9362 1.1757 0.0458 H 1 <0> 0.0746 36 H18 -2.7201 1.4275 -2.1119 H 1 <0> 0.0674 37 H19 -2.1732 -0.0368 -1.2268 H 1 <0> 0.0639 38 H20 -2.1493 -0.0502 1.2717 H 1 <0> 0.0738 39 H21 -2.6791 1.4045 2.1827 H 1 <0> 0.0582 40 H22 0.5063 -0.8955 1.6660 H 1 <0> 0.4280 41 H23 1.0057 -0.6916 7.4195 H 1 <0> 0.5043 @BOND 1 1 5 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 22 1 10 5 41 1 11 6 7 1 12 6 23 1 13 6 24 1 14 7 8 1 15 7 9 1 16 7 19 1 17 9 14 1 18 9 18 1 19 9 10 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 17 1 24 11 12 1 25 11 27 1 26 12 13 1 27 12 28 1 28 12 29 1 29 13 14 1 30 13 15 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 16 1 35 15 33 1 36 15 34 1 37 16 17 1 38 16 18 1 39 16 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 18 39 1 44 19 40 1 @MOLECULE ZINC33817562 40 43 0 0 0 SMALL USER_CHARGES (1S)-1-(1-adamantyl)-2-imidazol-1-yl-ethanol @ATOM 1 C1 1.4949 1.1978 6.5976 C.2 1 <0> -0.0283 2 C2 1.0531 1.9189 5.5496 C.2 1 <0> -0.0664 3 N1 0.0682 1.1822 4.9489 N.pl3 1 <0> -0.4538 4 C3 -0.0618 0.0383 5.6548 C.2 1 <0> 0.2009 5 N2 0.7986 0.0520 6.6358 N.2 1 <0> -0.5012 6 C4 -0.7050 1.5658 3.7651 C.3 1 <0> 0.1068 7 C5 0.0111 1.0724 2.5063 C.3 1 <0> 0.1145 8 H1 1.0652 1.3869 2.4979 H 1 <0> 0.0570 9 C6 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0782 10 C7 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1041 11 C8 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0842 12 C9 -0.7734 3.1225 -1.2231 C.3 1 <0> -0.1104 13 C10 -1.4896 3.6159 0.0357 C.3 1 <0> -0.0850 14 C11 -0.7496 3.1091 1.2752 C.3 1 <0> -0.1079 15 C12 -2.9250 3.0863 0.0466 C.3 1 <0> -0.1107 16 C13 -2.9042 1.5565 0.0381 C.3 1 <0> -0.0872 17 C14 -2.1881 1.0631 -1.2207 C.3 1 <0> -0.1096 18 C15 -2.1642 1.0497 1.2777 C.3 1 <0> -0.0999 19 O1 0.0305 -0.3564 2.4985 O.3 1 <0> -0.5895 20 H2 2.2733 1.4907 7.2865 H 1 <0> 0.1676 21 H3 1.4082 2.8913 5.2418 H 1 <0> 0.1705 22 H4 -0.7603 -0.7573 5.4412 H 1 <0> 0.2009 23 H5 -1.7062 1.1132 3.8186 H 1 <0> 0.1032 24 H6 -0.7993 2.6611 3.7278 H 1 <0> 0.1076 25 H7 1.0193 1.4665 0.0002 H 1 <0> 0.0629 26 H8 0.0022 -0.0141 0.0019 H 1 <0> 0.0649 27 H9 -0.2378 1.2380 -2.1365 H 1 <0> 0.0712 28 H10 0.2586 3.5032 -1.2309 H 1 <0> 0.0618 29 H11 -1.3053 3.4869 -2.1143 H 1 <0> 0.0637 30 H12 -1.5046 4.7158 0.0417 H 1 <0> 0.0715 31 H13 -1.2645 3.4638 2.1802 H 1 <0> 0.0644 32 H14 0.2824 3.4899 1.2674 H 1 <0> 0.0646 33 H15 -3.4398 3.4410 0.9517 H 1 <0> 0.0617 34 H16 -3.4571 3.4507 -0.8445 H 1 <0> 0.0632 35 H17 -3.9362 1.1757 0.0458 H 1 <0> 0.0709 36 H18 -2.7201 1.4275 -2.1119 H 1 <0> 0.0627 37 H19 -2.1732 -0.0368 -1.2268 H 1 <0> 0.0625 38 H20 -2.1493 -0.0502 1.2717 H 1 <0> 0.0720 39 H21 -2.6791 1.4045 2.1827 H 1 <0> 0.0607 40 H22 0.5063 -0.8955 1.6660 H 1 <0> 0.4085 @BOND 1 1 5 1 2 1 2 2 3 1 20 1 4 2 3 1 5 2 21 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 22 1 10 6 7 1 11 6 23 1 12 6 24 1 13 7 8 1 14 7 9 1 15 7 19 1 16 9 14 1 17 9 18 1 18 9 10 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 17 1 23 11 12 1 24 11 27 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 14 1 29 13 15 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 16 1 34 15 33 1 35 15 34 1 36 16 17 1 37 16 18 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 @MOLECULE ZINC52837868 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1077 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.2200 3 C3 -0.0522 1.8292 -2.3905 C.ar 1 <0> -0.2873 4 C4 -0.7605 2.2872 -3.4901 C.ar 1 <0> 0.2361 5 N1 -2.0655 2.4765 -3.3839 N.ar 1 <0> -0.5690 6 C5 -2.6945 2.2335 -2.2436 C.ar 1 <0> 0.5705 7 N2 -2.0476 1.7902 -1.1754 N.ar 1 <0> -0.5778 8 N3 -4.0605 2.4429 -2.1676 N.pl3 1 <0> -0.8227 9 C6 -0.0527 2.5666 -4.7909 C.3 1 <0> -0.0040 10 C7 0.7341 3.8734 -4.6729 C.3 1 <0> -0.0957 11 C8 1.4527 4.1571 -5.9935 C.3 1 <0> -0.0841 12 C9 0.4228 4.2816 -7.1180 C.3 1 <0> -0.1093 13 C10 -0.3640 2.9748 -7.2360 C.3 1 <0> -0.0891 14 C11 -1.0826 2.6911 -5.9154 C.3 1 <0> -0.0866 15 C12 0.5978 1.8270 -7.5501 C.3 1 <0> -0.1100 16 C13 1.6277 1.7025 -6.4255 C.3 1 <0> -0.0844 17 C14 2.4145 3.0094 -6.3075 C.3 1 <0> -0.1095 18 C15 0.9091 1.4188 -5.1049 C.3 1 <0> -0.0993 19 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0856 20 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0815 21 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0812 22 H4 1.0139 1.6665 -2.4497 H 1 <0> 0.1419 23 H5 -4.5459 2.7640 -2.9436 H 1 <0> 0.4141 24 H6 -4.5325 2.2687 -1.3383 H 1 <0> 0.4140 25 H7 0.0489 4.6911 -4.4491 H 1 <0> 0.0643 26 H8 1.4679 3.7847 -3.8717 H 1 <0> 0.0658 27 H9 2.0133 5.0881 -5.9094 H 1 <0> 0.0731 28 H10 -0.2624 5.0993 -6.8943 H 1 <0> 0.0622 29 H11 0.9348 4.4837 -8.0589 H 1 <0> 0.0630 30 H12 -1.0977 3.0635 -8.0372 H 1 <0> 0.0715 31 H13 -1.6431 1.7601 -5.9995 H 1 <0> 0.0620 32 H14 -1.7678 3.5088 -5.6917 H 1 <0> 0.0720 33 H15 0.0372 0.8960 -7.6341 H 1 <0> 0.0616 34 H16 1.1097 2.0291 -8.4909 H 1 <0> 0.0631 35 H17 2.3129 0.8848 -6.6492 H 1 <0> 0.0734 36 H18 2.9265 3.2114 -7.2483 H 1 <0> 0.0643 37 H19 3.1482 2.9207 -5.5064 H 1 <0> 0.0631 38 H20 1.6428 1.3301 -4.3037 H 1 <0> 0.0682 39 H21 0.3485 0.4878 -5.1890 H 1 <0> 0.0642 @BOND 1 1 19 1 2 1 20 1 3 1 21 1 4 1 2 1 5 2 7 ar 6 2 3 ar 7 3 22 1 8 3 4 ar 9 4 9 1 10 4 5 ar 11 5 6 ar 12 6 8 1 13 6 7 ar 14 8 23 1 15 8 24 1 16 9 14 1 17 9 18 1 18 9 10 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 17 1 23 11 12 1 24 11 27 1 25 12 13 1 26 12 28 1 27 12 29 1 28 13 14 1 29 13 15 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 16 1 34 15 33 1 35 15 34 1 36 16 17 1 37 16 18 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 @MOLECULE ZINC52837868 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1447 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.2400 3 C3 -0.0522 1.8292 -2.3905 C.ar 1 <0> -0.2332 4 C4 -0.7605 2.2872 -3.4901 C.ar 1 <0> 0.3143 5 N1 -2.0655 2.4765 -3.3839 N.ar 1 <0> -0.5118 6 C5 -2.6945 2.2335 -2.2436 C.ar 1 <0> 0.6286 7 N2 -2.0476 1.7902 -1.1754 N.ar 1 <0> -0.5482 8 N3 -4.0605 2.4429 -2.1676 N.pl3 1 <0> -0.7880 9 C6 -0.0527 2.5666 -4.7909 C.3 1 <0> -0.0217 10 C7 0.7341 3.8734 -4.6729 C.3 1 <0> -0.0972 11 C8 1.4527 4.1571 -5.9935 C.3 1 <0> -0.0835 12 C9 0.4228 4.2816 -7.1180 C.3 1 <0> -0.1142 13 C10 -0.3640 2.9748 -7.2360 C.3 1 <0> -0.0881 14 C11 -1.0826 2.6911 -5.9154 C.3 1 <0> -0.0934 15 C12 0.5978 1.8270 -7.5501 C.3 1 <0> -0.1147 16 C13 1.6277 1.7025 -6.4255 C.3 1 <0> -0.0837 17 C14 2.4145 3.0094 -6.3075 C.3 1 <0> -0.1143 18 C15 0.9091 1.4188 -5.1049 C.3 1 <0> -0.1025 19 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1230 20 H2 1.0099 1.4631 0.0003 H 1 <0> 0.1237 21 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.1022 22 H4 1.0139 1.6665 -2.4497 H 1 <0> 0.1918 23 H5 -4.5459 2.7640 -2.9436 H 1 <0> 0.4474 24 H6 -4.5325 2.2687 -1.3383 H 1 <0> 0.4306 25 H7 0.0489 4.6911 -4.4491 H 1 <0> 0.0712 26 H8 1.4679 3.7847 -3.8717 H 1 <0> 0.0728 27 H9 2.0133 5.0881 -5.9094 H 1 <0> 0.0829 28 H10 -0.2624 5.0993 -6.8943 H 1 <0> 0.0655 29 H11 0.9348 4.4837 -8.0589 H 1 <0> 0.0715 30 H12 -1.0977 3.0635 -8.0372 H 1 <0> 0.0802 31 H13 -1.6431 1.7601 -5.9995 H 1 <0> 0.0685 32 H14 -1.7678 3.5088 -5.6917 H 1 <0> 0.0770 33 H15 0.0372 0.8960 -7.6341 H 1 <0> 0.0651 34 H16 1.1097 2.0291 -8.4909 H 1 <0> 0.0716 35 H17 2.3129 0.8848 -6.6492 H 1 <0> 0.0830 36 H18 2.9265 3.2114 -7.2483 H 1 <0> 0.0728 37 H19 3.1482 2.9207 -5.5064 H 1 <0> 0.0669 38 H20 1.6428 1.3301 -4.3037 H 1 <0> 0.0740 39 H21 0.3485 0.4878 -5.1890 H 1 <0> 0.0716 40 H22 -2.5369 1.6179 -0.3558 H 1 <0> 0.4430 @BOND 1 1 19 1 2 1 20 1 3 1 21 1 4 1 2 1 5 2 7 ar 6 2 3 ar 7 3 22 1 8 3 4 ar 9 4 9 1 10 4 5 ar 11 5 6 ar 12 6 8 1 13 6 7 ar 14 7 40 1 15 8 23 1 16 8 24 1 17 9 14 1 18 9 18 1 19 9 10 1 20 10 11 1 21 10 25 1 22 10 26 1 23 11 17 1 24 11 12 1 25 11 27 1 26 12 13 1 27 12 28 1 28 12 29 1 29 13 14 1 30 13 15 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 16 1 35 15 33 1 36 15 34 1 37 16 17 1 38 16 18 1 39 16 35 1 40 17 36 1 41 17 37 1 42 18 38 1 43 18 39 1 @MOLECULE ZINC48631127 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3837 1.3171 -0.0041 C.ar 1 <0> -0.2793 2 C2 1.2010 2.0575 0.0256 C.ar 1 <0> 0.4568 3 N1 0.0386 1.4126 0.0713 N.ar 1 <0> -0.5653 4 C3 -0.0003 0.0956 0.0884 C.ar 1 <0> 0.3568 5 N2 1.0973 -0.6328 0.0617 N.ar 1 <0> -0.5592 6 C4 2.2946 -0.0627 0.0154 C.ar 1 <0> 0.2518 7 Cl1 3.7311 -1.0368 -0.0204 Cl 1 <0> -0.0163 8 N3 1.2372 3.4424 0.0083 N.pl3 1 <0> -0.7000 9 C5 -0.0091 4.2066 -0.0868 C.3 1 <0> 0.1913 10 C6 -0.8616 3.9488 1.1573 C.3 1 <0> -0.1210 11 C7 -2.1632 4.7469 1.0580 C.3 1 <0> -0.0821 12 C8 -1.8402 6.2393 0.9614 C.3 1 <0> -0.1122 13 C9 -0.9877 6.4971 -0.2827 C.3 1 <0> -0.0794 14 C10 0.3138 5.6990 -0.1834 C.3 1 <0> -0.1162 15 C11 -1.7598 6.0606 -1.5294 C.3 1 <0> -0.1123 16 C12 -2.0827 4.5682 -1.4328 C.3 1 <0> -0.0815 17 C13 -2.9352 4.3104 -0.1887 C.3 1 <0> -0.1078 18 C14 -0.7811 3.7701 -1.3335 C.3 1 <0> -0.1218 19 H1 3.3441 1.8093 -0.0458 H 1 <0> 0.1498 20 H2 -0.9588 -0.4007 0.1256 H 1 <0> 0.2041 21 H3 2.0877 3.9061 0.0591 H 1 <0> 0.4114 22 H4 -1.0917 2.8856 1.2261 H 1 <0> 0.0908 23 H5 -0.3116 4.2598 2.0455 H 1 <0> 0.0563 24 H6 -2.7705 4.5632 1.9443 H 1 <0> 0.0721 25 H7 -2.7675 6.8078 0.8906 H 1 <0> 0.0653 26 H8 -1.2902 6.5502 1.8496 H 1 <0> 0.0619 27 H9 -0.7577 7.5603 -0.3515 H 1 <0> 0.0751 28 H10 0.8639 6.0100 0.7048 H 1 <0> 0.0681 29 H11 0.9212 5.8827 -1.0697 H 1 <0> 0.0682 30 H12 -2.6871 6.6291 -1.6001 H 1 <0> 0.0654 31 H13 -1.1525 6.2443 -2.4157 H 1 <0> 0.0618 32 H14 -2.6328 4.2572 -2.3210 H 1 <0> 0.0721 33 H15 -3.1653 3.2471 -0.1199 H 1 <0> 0.0662 34 H16 -3.8625 4.8789 -0.2595 H 1 <0> 0.0621 35 H17 -0.1738 3.9538 -2.2198 H 1 <0> 0.0562 36 H18 -1.0112 2.7069 -1.2647 H 1 <0> 0.0908 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 4 5 ar 8 4 20 1 9 5 6 ar 10 6 7 1 11 8 9 1 12 8 21 1 13 9 14 1 14 9 18 1 15 9 10 1 16 10 11 1 17 10 22 1 18 10 23 1 19 11 17 1 20 11 12 1 21 11 24 1 22 12 13 1 23 12 25 1 24 12 26 1 25 13 14 1 26 13 15 1 27 13 27 1 28 14 28 1 29 14 29 1 30 15 16 1 31 15 30 1 32 15 31 1 33 16 17 1 34 16 18 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 18 36 1 @MOLECULE ZINC52922237 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3766 0.0096 C.ar 1 <0> -0.0700 2 C2 1.1707 2.0859 0.0021 C.ar 1 <0> -0.1636 3 C3 2.3799 1.4157 -0.0135 C.ar 1 <0> -0.0190 4 C4 2.4059 0.0347 -0.0211 C.ar 1 <0> -0.1833 5 C5 1.2154 -0.6807 -0.0131 C.ar 1 <0> 0.2162 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1980 7 N1 1.2380 -2.0772 -0.0208 N.pl3 1 <0> -0.8803 8 C7 3.6711 2.1928 -0.0226 C.3 1 <0> -0.1050 9 C8 4.1158 2.4448 1.3950 C.2 1 <0> 0.5169 10 O1 3.4499 2.0338 2.3216 O.2 1 <0> -0.5197 11 N2 5.2535 3.1268 1.6333 N.am 1 <0> -0.7299 12 C9 5.6859 3.3718 3.0114 C.3 1 <0> 0.1850 13 C10 4.6121 4.1755 3.7476 C.3 1 <0> -0.1216 14 C11 5.0636 4.4313 5.1869 C.3 1 <0> -0.0828 15 C12 6.3745 5.2202 5.1776 C.3 1 <0> -0.1113 16 C13 7.4483 4.4165 4.4414 C.3 1 <0> -0.0806 17 C14 6.9967 4.1607 3.0021 C.3 1 <0> -0.1148 18 C15 7.6627 3.0796 5.1539 C.3 1 <0> -0.1112 19 C16 6.3518 2.2906 5.1632 C.3 1 <0> -0.0829 20 C17 5.2781 3.0944 5.8993 C.3 1 <0> -0.1093 21 C18 5.9003 2.0349 3.7239 C.3 1 <0> -0.1213 22 H1 -0.9594 1.9032 0.0259 H 1 <0> 0.1208 23 H2 1.1532 3.1658 0.0080 H 1 <0> 0.1152 24 H3 3.3508 -0.4882 -0.0336 H 1 <0> 0.1154 25 H4 -0.9254 -0.5574 0.0082 H 1 <0> 0.1180 26 H5 2.0857 -2.5485 -0.0317 H 1 <0> 0.3971 27 H6 0.4060 -2.5758 -0.0152 H 1 <0> 0.3978 28 H7 4.4360 1.6203 -0.5471 H 1 <0> 0.1005 29 H8 3.5183 3.1453 -0.5302 H 1 <0> 0.1026 30 H9 5.7862 3.4556 0.8922 H 1 <0> 0.3982 31 H10 4.4593 5.1279 3.2400 H 1 <0> 0.0586 32 H11 3.6782 3.6134 3.7542 H 1 <0> 0.0856 33 H12 4.2986 5.0039 5.7113 H 1 <0> 0.0717 34 H13 6.2217 6.1727 4.6700 H 1 <0> 0.0622 35 H14 6.6961 5.4025 6.2030 H 1 <0> 0.0645 36 H15 8.3821 4.9786 4.4348 H 1 <0> 0.0745 37 H16 7.7617 3.5881 2.4777 H 1 <0> 0.0677 38 H17 6.8440 5.1132 2.4946 H 1 <0> 0.0680 39 H18 8.4277 2.5070 4.6294 H 1 <0> 0.0619 40 H19 7.9844 3.2618 6.1793 H 1 <0> 0.0646 41 H20 6.5046 1.3382 5.6707 H 1 <0> 0.0713 42 H21 5.5997 3.2766 6.9247 H 1 <0> 0.0622 43 H22 4.3442 2.5323 5.9059 H 1 <0> 0.0645 44 H23 4.9664 1.4728 3.7305 H 1 <0> 0.0852 45 H24 6.6653 1.4623 3.1994 H 1 <0> 0.0579 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 24 1 10 5 6 ar 11 5 7 1 12 6 25 1 13 7 26 1 14 7 27 1 15 8 9 1 16 8 28 1 17 8 29 1 18 9 10 2 19 9 11 am 20 11 12 1 21 11 30 1 22 12 17 1 23 12 21 1 24 12 13 1 25 13 14 1 26 13 31 1 27 13 32 1 28 14 20 1 29 14 15 1 30 14 33 1 31 15 16 1 32 15 34 1 33 15 35 1 34 16 17 1 35 16 18 1 36 16 36 1 37 17 37 1 38 17 38 1 39 18 19 1 40 18 39 1 41 18 40 1 42 19 20 1 43 19 21 1 44 19 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 @MOLECULE ZINC52903818 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0595 1.3788 -0.5772 C.ar 1 <0> -0.0388 2 C2 1.1979 2.0727 -0.2183 C.ar 1 <0> -0.2091 3 C3 2.4005 1.3992 -0.0515 C.ar 1 <0> 0.2777 4 C4 2.4522 0.0097 -0.2491 C.ar 1 <0> -0.1875 5 C5 1.2903 -0.6793 -0.6120 C.ar 1 <0> 0.0455 6 C6 0.1052 0.0086 -0.7732 C.ar 1 <0> -0.1686 7 Cl1 1.3396 -2.3968 -0.8602 Cl 1 <0> -0.0540 8 C7 3.7207 -0.7166 -0.0760 C.2 1 <0> 0.4081 9 S1 4.1771 -1.2851 1.4730 S.2 1 <0> -0.5318 10 N1 4.5229 -0.9341 -1.1370 N.pl3 1 <0> -0.7531 11 N2 3.5472 2.0965 0.3088 N.pl3 1 <0> -0.7255 12 C8 3.5215 3.5593 0.3850 C.3 1 <0> 0.1855 13 C9 2.5726 3.9951 1.5032 C.3 1 <0> -0.1342 14 C10 2.5457 5.5228 1.5828 C.3 1 <0> -0.0839 15 C11 3.9541 6.0430 1.8774 C.3 1 <0> -0.1119 16 C12 4.9030 5.6071 0.7592 C.3 1 <0> -0.0803 17 C13 4.9299 4.0794 0.6796 C.3 1 <0> -0.1132 18 C14 4.4167 6.1788 -0.5741 C.3 1 <0> -0.1114 19 C15 3.0083 5.6586 -0.8687 C.3 1 <0> -0.0828 20 C16 2.0594 6.0944 0.2495 C.3 1 <0> -0.1121 21 C17 3.0352 4.1309 -0.9483 C.3 1 <0> -0.1346 22 H1 -0.8740 1.9074 -0.7015 H 1 <0> 0.1376 23 H2 1.1530 3.1412 -0.0675 H 1 <0> 0.1557 24 H3 -0.7914 -0.5243 -1.0534 H 1 <0> 0.1380 25 H4 4.3058 -0.5426 -1.9975 H 1 <0> 0.4050 26 H5 5.3174 -1.4821 -1.0400 H 1 <0> 0.4225 27 H6 4.3647 1.6146 0.5098 H 1 <0> 0.4005 28 H7 1.5692 3.6245 1.2933 H 1 <0> 0.0801 29 H8 2.9190 3.5878 2.4531 H 1 <0> 0.0705 30 H9 1.8696 5.8333 2.3795 H 1 <0> 0.0760 31 H10 3.9349 7.1313 1.9341 H 1 <0> 0.0667 32 H11 4.3005 5.6357 2.8273 H 1 <0> 0.0645 33 H12 5.9063 5.9777 0.9691 H 1 <0> 0.0764 34 H13 5.2763 3.6722 1.6294 H 1 <0> 0.0707 35 H14 5.6059 3.7690 -0.1171 H 1 <0> 0.0673 36 H15 4.3976 7.2672 -0.5174 H 1 <0> 0.0669 37 H16 5.0928 5.8683 -1.3707 H 1 <0> 0.0626 38 H17 2.6619 6.0659 -1.8185 H 1 <0> 0.0752 39 H18 1.0560 5.7238 0.0397 H 1 <0> 0.0636 40 H19 2.0403 7.1828 0.3062 H 1 <0> 0.0670 41 H20 3.7113 3.8204 -1.7449 H 1 <0> 0.0659 42 H21 2.0319 3.7603 -1.1582 H 1 <0> 0.0834 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 23 1 6 3 4 ar 7 3 11 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 8 9 2 14 8 10 1 15 10 25 1 16 10 26 1 17 11 12 1 18 11 27 1 19 12 17 1 20 12 21 1 21 12 13 1 22 13 14 1 23 13 28 1 24 13 29 1 25 14 20 1 26 14 15 1 27 14 30 1 28 15 16 1 29 15 31 1 30 15 32 1 31 16 17 1 32 16 18 1 33 16 33 1 34 17 34 1 35 17 35 1 36 18 19 1 37 18 36 1 38 18 37 1 39 19 20 1 40 19 21 1 41 19 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 @MOLECULE ZINC44829317 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1582 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1007 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1039 4 H1 1.7350 -0.0630 1.2804 H 1 <0> 0.1406 5 C4 -0.0298 -0.1295 2.4784 C.2 1 <0> 0.2970 6 S1 0.6479 0.8004 3.5887 S.2 1 <0> -0.4352 7 N1 -1.2914 -0.5721 2.6486 N.pl3 1 <0> -0.7727 8 C5 0.8700 -2.0108 1.1719 C.2 1 <0> 0.5209 9 O1 0.4142 -2.6150 0.2242 O.2 1 <0> -0.5186 10 N2 1.4909 -2.6809 2.1628 N.am 1 <0> -0.7184 11 C6 1.6153 -4.1391 2.0951 C.3 1 <0> 0.1829 12 C7 2.3989 -4.5264 0.8394 C.3 1 <0> -0.1221 13 C8 2.5288 -6.0492 0.7687 C.3 1 <0> -0.0824 14 C9 3.2688 -6.5560 2.0082 C.3 1 <0> -0.1119 15 C10 2.4851 -6.1688 3.2639 C.3 1 <0> -0.0803 16 C11 2.3553 -4.6459 3.3346 C.3 1 <0> -0.1158 17 C12 1.0914 -6.7975 3.2094 C.3 1 <0> -0.1117 18 C13 0.3514 -6.2907 1.9699 C.3 1 <0> -0.0821 19 C14 1.1350 -6.6779 0.7142 C.3 1 <0> -0.1095 20 C15 0.2215 -4.7678 2.0406 C.3 1 <0> -0.1206 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0652 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0649 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0545 24 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0690 25 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0899 26 H7 -1.7025 -1.1362 1.9751 H 1 <0> 0.3998 27 H8 -1.7882 -0.3266 3.4448 H 1 <0> 0.4214 28 H9 1.8555 -2.1978 2.9208 H 1 <0> 0.4033 29 H10 1.8718 -4.1653 -0.0437 H 1 <0> 0.0850 30 H11 3.3919 -4.0784 0.8782 H 1 <0> 0.0614 31 H12 3.0871 -6.3251 -0.1259 H 1 <0> 0.0735 32 H13 3.3613 -7.6409 1.9579 H 1 <0> 0.0659 33 H14 4.2618 -6.1081 2.0471 H 1 <0> 0.0635 34 H15 3.0123 -6.5298 4.1470 H 1 <0> 0.0764 35 H16 3.3482 -4.1980 3.3735 H 1 <0> 0.0705 36 H17 1.7970 -4.3700 4.2292 H 1 <0> 0.0683 37 H18 1.1839 -7.8824 3.1591 H 1 <0> 0.0661 38 H19 0.5331 -6.5216 4.1040 H 1 <0> 0.0621 39 H20 -0.6416 -6.7386 1.9310 H 1 <0> 0.0724 40 H21 0.6078 -6.3169 -0.1689 H 1 <0> 0.0645 41 H22 1.2276 -7.7628 0.6638 H 1 <0> 0.0639 42 H23 -0.3368 -4.4919 2.9352 H 1 <0> 0.0576 43 H24 -0.3057 -4.4067 1.1575 H 1 <0> 0.0836 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 7 26 1 14 7 27 1 15 8 9 2 16 8 10 am 17 10 11 1 18 10 28 1 19 11 16 1 20 11 20 1 21 11 12 1 22 12 13 1 23 12 29 1 24 12 30 1 25 13 19 1 26 13 14 1 27 13 31 1 28 14 15 1 29 14 32 1 30 14 33 1 31 15 16 1 32 15 17 1 33 15 34 1 34 16 35 1 35 16 36 1 36 17 18 1 37 17 37 1 38 17 38 1 39 18 19 1 40 18 20 1 41 18 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 @MOLECULE ZINC44829314 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3773 1.3632 0.5771 C.3 1 <0> -0.1330 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1030 3 H1 0.3486 -0.0720 -1.0292 H 1 <0> 0.1085 4 C3 0.6505 -1.0892 0.8224 C.2 1 <0> 0.2950 5 S1 1.2131 -0.7596 2.2824 S.2 1 <0> -0.4107 6 N1 0.7562 -2.3376 0.3255 N.pl3 1 <0> -0.7803 7 C4 -1.4951 -0.1717 0.0409 C.2 1 <0> 0.5256 8 O1 -2.0321 -0.5952 1.0425 O.2 1 <0> -0.5102 9 N2 -2.2373 0.1491 -1.0374 N.am 1 <0> -0.7214 10 C5 -3.6927 -0.0138 -0.9996 C.3 1 <0> 0.1839 11 C6 -4.2739 0.8519 0.1200 C.3 1 <0> -0.1226 12 C7 -5.7939 0.6818 0.1595 C.3 1 <0> -0.0826 13 C8 -6.3905 1.1141 -1.1815 C.3 1 <0> -0.1118 14 C9 -5.8093 0.2484 -2.3011 C.3 1 <0> -0.0805 15 C10 -4.2893 0.4185 -2.3405 C.3 1 <0> -0.1146 16 C11 -6.1515 -1.2199 -2.0403 C.3 1 <0> -0.1115 17 C12 -5.5549 -1.6522 -0.6994 C.3 1 <0> -0.0823 18 C13 -6.1361 -0.7865 0.4202 C.3 1 <0> -0.1102 19 C14 -4.0349 -1.4821 -0.7389 C.3 1 <0> -0.1212 20 H2 1.4602 1.4844 0.5490 H 1 <0> 0.0783 21 H3 -0.0917 2.1481 -0.0162 H 1 <0> 0.0652 22 H4 0.0307 1.4311 1.6083 H 1 <0> 0.0909 23 H5 0.4149 -2.5376 -0.5602 H 1 <0> 0.3946 24 H6 1.1735 -3.0361 0.8535 H 1 <0> 0.4204 25 H7 -1.8078 0.4879 -1.8385 H 1 <0> 0.3998 26 H8 -3.8489 0.5439 1.0753 H 1 <0> 0.0859 27 H9 -4.0301 1.8980 -0.0658 H 1 <0> 0.0611 28 H10 -6.2080 1.2986 0.9571 H 1 <0> 0.0737 29 H11 -7.4734 0.9929 -1.1534 H 1 <0> 0.0658 30 H12 -6.1467 2.1602 -1.3672 H 1 <0> 0.0631 31 H13 -6.2343 0.5564 -3.2564 H 1 <0> 0.0759 32 H14 -4.0455 1.4646 -2.5263 H 1 <0> 0.0696 33 H15 -3.8752 -0.1982 -3.1382 H 1 <0> 0.0680 34 H16 -7.2344 -1.3411 -2.0122 H 1 <0> 0.0660 35 H17 -5.7374 -1.8367 -2.8380 H 1 <0> 0.0620 36 H18 -5.7987 -2.6982 -0.5136 H 1 <0> 0.0723 37 H19 -5.7111 -1.0945 1.3755 H 1 <0> 0.0650 38 H20 -7.2190 -0.9077 0.4483 H 1 <0> 0.0638 39 H21 -3.6209 -2.0988 -1.5365 H 1 <0> 0.0579 40 H22 -3.6099 -1.7901 0.2164 H 1 <0> 0.0837 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 4 1 7 2 7 1 8 4 5 2 9 4 6 1 10 6 23 1 11 6 24 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 25 1 16 10 15 1 17 10 19 1 18 10 11 1 19 11 12 1 20 11 26 1 21 11 27 1 22 12 18 1 23 12 13 1 24 12 28 1 25 13 14 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 16 1 30 14 31 1 31 15 32 1 32 15 33 1 33 16 17 1 34 16 34 1 35 16 35 1 36 17 18 1 37 17 19 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 @MOLECULE ZINC40164023 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.2912 -3.5470 1.1122 C.ar 1 <0> -0.1110 2 C2 4.7322 -4.5512 0.2701 C.ar 1 <0> -0.0544 3 C3 4.0495 -4.8258 -0.9006 C.ar 1 <0> -0.1380 4 C4 2.9224 -4.0964 -1.2323 C.ar 1 <0> 0.1089 5 C5 2.4769 -3.0864 -0.3866 C.ar 1 <0> 0.0292 6 C6 3.1661 -2.8143 0.7872 C.ar 1 <0> -0.0681 7 N1 1.3365 -2.3451 -0.7188 N.pl3 1 <0> -0.6309 8 C7 0.0933 -2.9335 -0.6648 C.cat 1 <0> 0.7418 9 N2 -0.9571 -2.2758 -1.0686 N.pl3 1 <0> -0.7673 10 N3 -0.0406 -4.2166 -0.1844 N.pl3 1 <0> -0.6248 11 C8 -1.2793 -4.8649 -0.2556 C.ar 1 <0> 0.0855 12 C9 -2.0941 -4.6875 -1.3660 C.ar 1 <0> -0.1306 13 C10 -3.3156 -5.3284 -1.4344 C.ar 1 <0> -0.1181 14 C11 -3.7281 -6.1471 -0.3967 C.ar 1 <0> 0.1229 15 C12 -2.9174 -6.3251 0.7116 C.ar 1 <0> -0.1186 16 C13 -1.6924 -5.6909 0.7813 C.ar 1 <0> -0.0802 17 F1 -4.9236 -6.7728 -0.4654 F 1 <0> -0.1193 18 F2 2.2555 -4.3643 -2.3763 F 1 <0> -0.1255 19 H1 4.8247 -3.3382 2.0278 H 1 <0> 0.1513 20 H2 5.6122 -5.1221 0.5272 H 1 <0> 0.1524 21 H3 4.3970 -5.6103 -1.5566 H 1 <0> 0.1552 22 H4 2.8227 -2.0305 1.4462 H 1 <0> 0.1495 23 H5 1.4226 -1.4169 -0.9869 H 1 <0> 0.4462 24 H6 -1.8431 -2.6474 -0.9346 H 1 <0> 0.4457 25 H7 0.7233 -4.6715 0.2034 H 1 <0> 0.4425 26 H8 -1.7730 -4.0485 -2.1753 H 1 <0> 0.1449 27 H9 -3.9496 -5.1907 -2.2978 H 1 <0> 0.1574 28 H10 -3.2413 -6.9635 1.5203 H 1 <0> 0.1584 29 H11 -1.0583 -5.8335 1.6439 H 1 <0> 0.1509 30 H12 -0.8528 -1.4149 -1.5030 H 1 <0> 0.4441 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 18 1 10 5 6 ar 11 5 7 1 12 6 22 1 13 7 8 1 14 7 23 1 15 8 9 2 16 8 10 1 17 9 24 1 18 9 30 1 19 10 11 1 20 10 25 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 27 1 27 14 15 ar 28 14 17 1 29 15 16 ar 30 15 28 1 31 16 29 1 @MOLECULE ZINC49283082 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0826 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1028 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0868 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1555 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1135 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1004 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0613 8 H1 4.4960 -0.0399 -0.3940 H 1 <0> 0.1723 9 C8 4.0438 -1.1746 1.3559 C.2 1 <0> 0.5193 10 O1 4.1838 -2.3581 1.5813 O.2 1 <0> -0.5242 11 N1 4.1857 -0.2776 2.3518 N.am 1 <0> -0.8178 12 N2 3.6112 -1.8677 -0.9326 N.4 1 <0> -0.4916 13 C9 4.9251 -2.5153 -1.0432 C.3 1 <0> -0.0207 14 C10 4.8210 -3.7240 -1.9755 C.3 1 <0> -0.1105 15 H2 4.4099 -3.4120 -2.9355 H 1 <0> 0.0962 16 C11 6.2123 -4.3353 -2.1845 C.3 1 <0> -0.1109 17 C12 6.1067 -5.4243 -3.2544 C.3 1 <0> -0.0967 18 C13 4.9691 -6.3506 -2.9385 C.2 1 <0> -0.1424 19 C14 4.0141 -6.0706 -2.1108 C.2 1 <0> -0.1678 20 C15 3.9122 -4.7822 -1.3462 C.3 1 <0> -0.0978 21 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1398 22 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1417 23 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1382 24 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1218 25 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1397 26 H8 4.0737 0.6689 2.1716 H 1 <0> 0.4126 27 H9 4.3997 -0.5786 3.2487 H 1 <0> 0.4251 28 H10 2.9429 -2.5245 -0.5584 H 1 <0> 0.4297 29 H11 5.6471 -1.8058 -1.4475 H 1 <0> 0.1332 30 H12 5.2522 -2.8443 -0.0569 H 1 <0> 0.1519 31 H13 6.9060 -3.5625 -2.5156 H 1 <0> 0.0781 32 H14 6.5646 -4.7725 -1.2503 H 1 <0> 0.0788 33 H15 5.9360 -4.9608 -4.2261 H 1 <0> 0.0809 34 H16 7.0368 -5.9917 -3.2854 H 1 <0> 0.0855 35 H17 4.9456 -7.3106 -3.4328 H 1 <0> 0.1120 36 H18 3.2395 -6.8084 -1.9630 H 1 <0> 0.1120 37 H19 4.2172 -4.9528 -0.3138 H 1 <0> 0.0906 38 H20 2.8812 -4.4288 -1.3625 H 1 <0> 0.0664 39 H21 3.3084 -1.5631 -1.8457 H 1 <0> 0.4351 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 9 1 15 7 12 1 16 9 10 2 17 9 11 am 18 11 26 1 19 11 27 1 20 12 13 1 21 12 28 1 22 12 39 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 1 27 14 20 1 28 14 16 1 29 16 17 1 30 16 31 1 31 16 32 1 32 17 18 1 33 17 33 1 34 17 34 1 35 18 19 2 36 18 35 1 37 19 20 1 38 19 36 1 39 20 37 1 40 20 38 1 @MOLECULE ZINC37782235 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1245 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0636 3 C3 0.0057 -0.6888 -1.1991 C.ar 1 <0> -0.1143 4 C4 0.0245 -2.0707 -1.2067 C.ar 1 <0> -0.0780 5 C5 0.0400 -2.7685 -0.0132 C.ar 1 <0> -0.1183 6 C6 0.0373 -2.0840 1.1875 C.ar 1 <0> -0.0833 7 C7 0.0229 -0.7015 1.1951 C.ar 1 <0> -0.1676 8 C8 0.0252 0.0449 2.5043 C.3 1 <0> 0.0415 9 N1 -1.3417 0.4779 2.8235 N.4 1 <0> -0.5070 10 C9 -1.3395 1.2055 4.0997 C.3 1 <0> 0.0053 11 H1 -0.6243 2.0265 4.0486 H 1 <0> 0.1418 12 C10 -0.9424 0.2528 5.2292 C.3 1 <0> -0.1815 13 C11 -2.7380 1.7635 4.3711 C.3 1 <0> 0.0987 14 N2 -3.1669 2.5808 3.2335 N.am 1 <0> -0.6382 15 C12 -2.9131 4.0207 3.1059 C.3 1 <0> 0.0931 16 C13 -3.1385 4.3482 1.6131 C.3 1 <0> -0.1365 17 C14 -4.1117 3.2246 1.1872 C.3 1 <0> -0.1599 18 C15 -3.8384 2.1072 2.1697 C.2 1 <0> 0.5045 19 O1 -4.1781 0.9525 2.0205 O.2 1 <0> -0.5230 20 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0906 21 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0867 22 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0411 23 H5 -0.0064 -0.1437 -2.1314 H 1 <0> 0.1362 24 H6 0.0266 -2.6056 -2.1449 H 1 <0> 0.1372 25 H7 0.0540 -3.8484 -0.0191 H 1 <0> 0.1371 26 H8 0.0491 -2.6290 2.1199 H 1 <0> 0.1329 27 H9 0.3931 -0.6092 3.2948 H 1 <0> 0.1416 28 H10 0.6733 0.9176 2.4238 H 1 <0> 0.1356 29 H11 -1.6823 1.0834 2.0918 H 1 <0> 0.4179 30 H12 -1.6576 -0.5682 5.2803 H 1 <0> 0.0864 31 H13 0.0539 -0.1447 5.0358 H 1 <0> 0.0882 32 H14 -0.9407 0.7927 6.1761 H 1 <0> 0.1111 33 H15 -3.4374 0.9391 4.5104 H 1 <0> 0.1107 34 H16 -2.7158 2.3773 5.2716 H 1 <0> 0.1304 35 H17 -3.6119 4.5832 3.7251 H 1 <0> 0.0884 36 H18 -1.8864 4.2495 3.3914 H 1 <0> 0.0875 37 H19 -3.5990 5.3290 1.4942 H 1 <0> 0.1045 38 H20 -2.2042 4.2873 1.0550 H 1 <0> 0.0863 39 H21 -5.1445 3.5639 1.2671 H 1 <0> 0.1189 40 H22 -3.8944 2.8967 0.1707 H 1 <0> 0.1114 41 H23 -1.9417 -0.3300 2.8981 H 1 <0> 0.4301 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 26 1 15 7 8 1 16 8 9 1 17 8 27 1 18 8 28 1 19 9 10 1 20 9 29 1 21 9 41 1 22 10 11 1 23 10 12 1 24 10 13 1 25 12 30 1 26 12 31 1 27 12 32 1 28 13 14 1 29 13 33 1 30 13 34 1 31 14 18 am 32 14 15 1 33 15 16 1 34 15 35 1 35 15 36 1 36 16 17 1 37 16 37 1 38 16 38 1 39 17 18 1 40 17 39 1 41 17 40 1 42 18 19 2 @MOLECULE ZINC35271989 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1842 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0163 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1443 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1151 5 N1 0.8664 -1.9690 1.1738 N.pl3 1 <0> -0.4052 6 C4 2.0146 -2.6728 1.2608 C.2 1 <0> 0.0791 7 C5 1.7030 -3.9852 1.1533 C.2 1 <0> -0.2586 8 C6 0.3170 -4.0870 0.9952 C.2 1 <0> 0.0941 9 N2 -0.1862 -2.8794 1.0134 N.2 1 <0> -0.3568 10 N3 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5092 11 C7 -2.0500 -0.1262 -1.2343 C.3 1 <0> 0.0447 12 C8 -3.4638 -0.6478 -1.2236 C.ar 1 <0> -0.1964 13 C9 -3.7785 -1.8063 -1.9087 C.ar 1 <0> -0.0599 14 C10 -5.0752 -2.2850 -1.8990 C.ar 1 <0> -0.1213 15 C11 -6.0589 -1.6057 -1.2043 C.ar 1 <0> -0.0544 16 C12 -5.7465 -0.4476 -0.5184 C.ar 1 <0> -0.1463 17 C13 -4.4467 0.0301 -0.5230 C.ar 1 <0> 0.1187 18 F1 -4.1392 1.1598 0.1511 F 1 <0> -0.1335 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1118 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0912 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0884 22 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1441 23 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.1091 24 H7 3.0047 -2.2621 1.3923 H 1 <0> 0.1856 25 H8 2.4013 -4.8086 1.1836 H 1 <0> 0.1610 26 H9 -0.2418 -5.0043 0.8826 H 1 <0> 0.1957 27 H10 -1.3629 -1.5185 0.0898 H 1 <0> 0.4366 28 H11 -2.0643 0.9605 -1.3179 H 1 <0> 0.1404 29 H12 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1413 30 H13 -3.0110 -2.3375 -2.4519 H 1 <0> 0.1427 31 H14 -5.3202 -3.1901 -2.4348 H 1 <0> 0.1453 32 H15 -7.0718 -1.9803 -1.1980 H 1 <0> 0.1480 33 H16 -6.5151 0.0830 0.0239 H 1 <0> 0.1499 34 H17 -1.8730 -0.1212 0.7986 H 1 <0> 0.4223 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 1 13 6 7 2 14 6 24 1 15 7 8 1 16 7 25 1 17 8 9 2 18 8 26 1 19 10 11 1 20 10 27 1 21 10 34 1 22 11 12 1 23 11 28 1 24 11 29 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 30 1 29 14 15 ar 30 14 31 1 31 15 16 ar 32 15 32 1 33 16 17 ar 34 16 33 1 35 17 18 1 @MOLECULE ZINC36992652 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1825 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0286 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1425 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0495 5 C4 0.8700 -2.0108 1.1719 C.2 1 <0> -0.2193 6 C5 1.8628 -2.7587 0.6311 C.2 1 <0> -0.1094 7 C6 1.7684 -4.1367 0.6834 C.2 1 <0> -0.1663 8 C7 0.6859 -4.6995 1.2740 C.2 1 <0> -0.1297 9 S1 -0.2429 -3.2639 1.7872 S.3 1 <0> 0.0184 10 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5081 11 C8 -2.0500 -0.1262 -1.2343 C.3 1 <0> 0.0493 12 C9 -3.4638 -0.6478 -1.2236 C.ar 1 <0> -0.1927 13 C10 -3.7787 -1.8058 -1.9083 C.ar 1 <0> -0.0740 14 C11 -5.0756 -2.2845 -1.8993 C.ar 1 <0> -0.1214 15 C12 -6.0607 -1.6064 -1.2050 C.ar 1 <0> -0.0666 16 C13 -5.7509 -0.4485 -0.5186 C.ar 1 <0> -0.1391 17 C14 -4.4489 0.0312 -0.5217 C.ar 1 <0> 0.1299 18 O1 -4.1404 1.1671 0.1575 O.3 1 <0> -0.5038 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1090 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0847 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0861 22 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1331 23 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.1035 24 H7 2.7146 -2.2849 0.1660 H 1 <0> 0.1421 25 H8 2.5454 -4.7558 0.2598 H 1 <0> 0.1468 26 H9 0.4488 -5.7452 1.4039 H 1 <0> 0.1963 27 H10 -1.3629 -1.5185 0.0898 H 1 <0> 0.4213 28 H11 -2.0643 0.9605 -1.3179 H 1 <0> 0.1389 29 H12 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1372 30 H13 -3.0112 -2.3372 -2.4513 H 1 <0> 0.1371 31 H14 -5.3199 -3.1895 -2.4357 H 1 <0> 0.1402 32 H15 -7.0732 -1.9822 -1.1998 H 1 <0> 0.1415 33 H16 -6.5206 0.0808 0.0235 H 1 <0> 0.1428 34 H17 -4.2331 1.9754 -0.3652 H 1 <0> 0.4046 35 H18 -1.8730 -0.1212 0.7986 H 1 <0> 0.4283 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 2 13 6 7 1 14 6 24 1 15 7 8 2 16 7 25 1 17 8 9 1 18 8 26 1 19 10 11 1 20 10 27 1 21 10 35 1 22 11 12 1 23 11 28 1 24 11 29 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 30 1 29 14 15 ar 30 14 31 1 31 15 16 ar 32 15 32 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 34 1 @MOLECULE ZINC36992652 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1387 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0878 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0472 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0423 5 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> -0.1457 6 C5 -1.4297 -2.8067 1.2434 C.2 1 <0> -0.1591 7 C6 -1.4064 -4.1821 1.1081 C.2 1 <0> -0.1557 8 C7 -1.3681 -4.7197 -0.1357 C.2 1 <0> -0.1755 9 S1 -1.3708 -3.2629 -1.1678 S.3 1 <0> 0.0351 10 N1 0.6897 -0.4778 -1.2066 N.3 1 <0> -0.6741 11 C8 2.1437 -0.5220 -1.0019 C.3 1 <0> 0.1075 12 C9 2.8134 -1.0115 -2.2601 C.ar 1 <0> -0.1154 13 C10 3.2131 -2.3301 -2.3625 C.ar 1 <0> -0.0980 14 C11 3.8279 -2.7797 -3.5161 C.ar 1 <0> -0.1302 15 C12 4.0442 -1.9115 -4.5705 C.ar 1 <0> -0.1013 16 C13 3.6461 -0.5924 -4.4733 C.ar 1 <0> -0.1499 17 C14 3.0240 -0.1400 -3.3185 C.ar 1 <0> 0.1310 18 O1 2.6263 1.1559 -3.2226 O.3 1 <0> -0.4857 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0570 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0659 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0571 22 H5 -1.9701 -0.1109 0.8621 H 1 <0> 0.0962 23 H6 -1.9334 -0.2470 -0.9122 H 1 <0> 0.0905 24 H7 -1.4599 -2.3528 2.2230 H 1 <0> 0.1323 25 H8 -1.4181 -4.8190 1.9802 H 1 <0> 0.1336 26 H9 -1.3458 -5.7594 -0.4269 H 1 <0> 0.1854 27 H10 2.5073 0.4771 -0.7619 H 1 <0> 0.0811 28 H11 2.3745 -1.1999 -0.1801 H 1 <0> 0.0356 29 H12 3.0453 -3.0102 -1.5404 H 1 <0> 0.1220 30 H13 4.1403 -3.8106 -3.5940 H 1 <0> 0.1248 31 H14 4.5250 -2.2650 -5.4707 H 1 <0> 0.1263 32 H15 3.8152 0.0853 -5.2971 H 1 <0> 0.1286 33 H16 3.2992 1.7479 -2.8594 H 1 <0> 0.3853 34 H17 0.3373 -1.3787 -1.4934 H 1 <0> 0.3414 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 2 13 6 7 1 14 6 24 1 15 7 8 2 16 7 25 1 17 8 9 1 18 8 26 1 19 10 11 1 20 10 34 1 21 11 12 1 22 11 27 1 23 11 28 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 29 1 28 14 15 ar 29 14 30 1 30 15 16 ar 31 15 31 1 32 16 17 ar 33 16 32 1 34 17 18 1 35 18 33 1 @MOLECULE ZINC37494330 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3780 0.0096 C.ar 1 <0> -0.1267 2 C2 1.1706 2.0866 0.0021 C.ar 1 <0> -0.0611 3 C3 2.3773 1.4137 -0.0131 C.ar 1 <0> -0.1519 4 C4 2.3974 0.0291 -0.0207 C.ar 1 <0> 0.1223 5 C5 1.2080 -0.6793 -0.0132 C.ar 1 <0> -0.1718 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0623 7 C7 1.2281 -2.1862 -0.0220 C.3 1 <0> 0.1531 8 N1 1.4877 -2.6790 1.3330 N.pl3 1 <0> -0.6761 9 C8 1.5517 -4.0315 1.5721 C.cat 1 <0> 0.6524 10 N2 1.3990 -4.9771 0.6478 N.pl3 1 <0> -0.5521 11 H1 1.2262 -4.8263 -0.2947 H 1 <0> 0.4569 12 C9 1.5282 -6.1997 1.2528 C.ar 1 <0> 0.0710 13 C10 1.4658 -7.5124 0.7945 C.ar 1 <0> -0.0821 14 C11 1.6426 -8.5554 1.6777 C.ar 1 <0> -0.0779 15 C12 1.8819 -8.3065 3.0212 C.ar 1 <0> -0.0775 16 C13 1.9467 -7.0128 3.4915 C.ar 1 <0> -0.0826 17 C14 1.7709 -5.9477 2.6130 C.ar 1 <0> 0.0727 18 N3 1.7812 -4.5856 2.7605 N.pl3 1 <0> -0.5539 19 F1 3.5766 -0.6299 -0.0360 F 1 <0> -0.1326 20 H2 -0.9594 1.9048 0.0260 H 1 <0> 0.1414 21 H3 1.1547 3.1665 0.0077 H 1 <0> 0.1443 22 H4 3.3046 1.9675 -0.0193 H 1 <0> 0.1460 23 H5 -0.9259 -0.5565 0.0083 H 1 <0> 0.1396 24 H6 0.2640 -2.5604 -0.3662 H 1 <0> 0.1030 25 H7 2.0136 -2.5351 -0.6922 H 1 <0> 0.0988 26 H8 1.6144 -2.0512 2.0615 H 1 <0> 0.4385 27 H9 1.2791 -7.7131 -0.2502 H 1 <0> 0.1504 28 H10 1.5941 -9.5737 1.3214 H 1 <0> 0.1547 29 H11 2.0180 -9.1325 3.7035 H 1 <0> 0.1546 30 H12 2.1337 -6.8260 4.5387 H 1 <0> 0.1504 31 H13 1.9285 -4.1062 3.5908 H 1 <0> 0.4582 @BOND 1 1 6 ar 2 1 2 ar 3 1 20 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 22 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 1 14 7 24 1 15 7 25 1 16 8 9 1 17 8 26 1 18 9 18 2 19 9 10 1 20 10 11 1 21 10 12 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 30 1 32 17 18 1 33 18 31 1 @MOLECULE ZINC02508428 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.1298 2 C2 1.1686 2.0923 0.0021 C.ar 1 <0> -0.1134 3 C3 2.3774 1.4268 -0.0129 C.ar 1 <0> -0.1147 4 C4 2.4025 0.0330 -0.0206 C.ar 1 <0> 0.0167 5 C5 1.2049 -0.6804 -0.0130 C.ar 1 <0> -0.1274 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1140 7 C7 3.6981 -0.6879 -0.0373 C.2 1 <0> -0.2774 8 C8 4.7760 -0.4479 -0.9119 C.2 1 <0> 0.1064 9 N1 5.7389 -1.2804 -0.6190 N.2 1 <0> -0.3006 10 N2 5.3329 -2.0899 0.4482 N.pl3 1 <0> -0.3503 11 C9 4.0750 -1.7176 0.8076 C.2 1 <0> 0.3876 12 N3 3.3120 -2.2681 1.8279 N.pl3 1 <0> -0.8461 13 C10 6.0924 -3.1046 1.0460 C.ar 1 <0> 0.1606 14 C11 5.9855 -3.3419 2.4099 C.ar 1 <0> -0.1501 15 C12 6.7351 -4.3430 2.9960 C.ar 1 <0> -0.0927 16 C13 7.5917 -5.1083 2.2261 C.ar 1 <0> -0.1247 17 C14 7.7003 -4.8743 0.8676 C.ar 1 <0> -0.0947 18 C15 6.9491 -3.8785 0.2746 C.ar 1 <0> -0.1118 19 H1 -0.9603 1.9042 0.0260 H 1 <0> 0.1199 20 H2 1.1479 3.1721 0.0077 H 1 <0> 0.1218 21 H3 3.3022 1.9846 -0.0191 H 1 <0> 0.1222 22 H4 1.2183 -1.7603 -0.0193 H 1 <0> 0.1169 23 H5 -0.9264 -0.5557 0.0079 H 1 <0> 0.1207 24 H6 4.8018 0.2981 -1.6924 H 1 <0> 0.1901 25 H7 2.4200 -1.9298 2.0032 H 1 <0> 0.4185 26 H8 3.6708 -2.9912 2.3658 H 1 <0> 0.4032 27 H9 5.3172 -2.7440 3.0118 H 1 <0> 0.1284 28 H10 6.6524 -4.5280 4.0568 H 1 <0> 0.1339 29 H11 8.1773 -5.8900 2.6868 H 1 <0> 0.1309 30 H12 8.3702 -5.4737 0.2689 H 1 <0> 0.1340 31 H13 7.0311 -3.6992 -0.7872 H 1 <0> 0.1355 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 11 2 14 7 8 1 15 8 9 2 16 8 24 1 17 9 10 1 18 10 11 1 19 10 13 1 20 11 12 1 21 12 25 1 22 12 26 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 27 1 27 15 16 ar 28 15 28 1 29 16 17 ar 30 16 29 1 31 17 18 ar 32 17 30 1 33 18 31 1 @MOLECULE ZINC02508428 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3791 0.0096 C.ar 1 <0> -0.1009 2 C2 1.1686 2.0923 0.0021 C.ar 1 <0> -0.1094 3 C3 2.3774 1.4268 -0.0129 C.ar 1 <0> -0.0988 4 C4 2.4025 0.0330 -0.0206 C.ar 1 <0> -0.0358 5 C5 1.2049 -0.6804 -0.0130 C.ar 1 <0> -0.1133 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1093 7 C7 3.6981 -0.6879 -0.0373 C.2 1 <0> -0.2138 8 C8 4.7760 -0.4479 -0.9119 C.2 1 <0> 0.2297 9 N1 5.7389 -1.2804 -0.6190 N.pl3 1 <0> -0.3896 10 N2 5.3329 -2.0899 0.4482 N.pl3 1 <0> -0.3095 11 C9 4.0750 -1.7176 0.8076 C.2 1 <0> 0.4901 12 N3 3.3120 -2.2681 1.8279 N.pl3 1 <0> -0.7926 13 C10 6.0924 -3.1046 1.0460 C.ar 1 <0> 0.0802 14 C11 5.5126 -4.3349 1.3252 C.ar 1 <0> -0.1118 15 C12 6.2639 -5.3332 1.9139 C.ar 1 <0> -0.0871 16 C13 7.5922 -5.1081 2.2257 C.ar 1 <0> -0.0831 17 C14 8.1725 -3.8838 1.9489 C.ar 1 <0> -0.0892 18 C15 7.4279 -2.8836 1.3551 C.ar 1 <0> -0.1047 19 H1 -0.9603 1.9042 0.0260 H 1 <0> 0.1315 20 H2 1.1479 3.1721 0.0077 H 1 <0> 0.1328 21 H3 3.3022 1.9846 -0.0191 H 1 <0> 0.1279 22 H4 1.2183 -1.7603 -0.0193 H 1 <0> 0.1225 23 H5 -0.9264 -0.5557 0.0079 H 1 <0> 0.1321 24 H6 4.8018 0.2981 -1.6924 H 1 <0> 0.2407 25 H7 2.4200 -1.9298 2.0032 H 1 <0> 0.4426 26 H8 3.6708 -2.9912 2.3658 H 1 <0> 0.4223 27 H9 4.4750 -4.5110 1.0825 H 1 <0> 0.1387 28 H10 5.8135 -6.2904 2.1313 H 1 <0> 0.1507 29 H11 8.1775 -5.8900 2.6867 H 1 <0> 0.1474 30 H12 9.2101 -3.7111 2.1936 H 1 <0> 0.1489 31 H13 7.8829 -1.9291 1.1351 H 1 <0> 0.1372 32 H14 6.5968 -1.3301 -1.0689 H 1 <0> 0.4737 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 11 2 14 7 8 1 15 8 9 2 16 8 24 1 17 9 10 1 18 9 32 1 19 10 11 1 20 10 13 1 21 11 12 1 22 12 25 1 23 12 26 1 24 13 18 ar 25 13 14 ar 26 14 15 ar 27 14 27 1 28 15 16 ar 29 15 28 1 30 16 17 ar 31 16 29 1 32 17 18 ar 33 17 30 1 34 18 31 1 @MOLECULE ZINC71781886 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0811 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1115 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0729 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1674 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0937 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1135 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.3042 8 H1 4.4706 -0.1106 -0.5430 H 1 <0> 0.1623 9 N1 3.5587 -2.0069 -0.7029 N.pl3 1 <0> -0.6096 10 C8 3.8472 -2.9388 0.1375 C.cat 1 <0> 0.5120 11 C9 3.8048 -4.4104 -0.1846 C.3 1 <0> 0.0037 12 C10 2.4313 -4.9515 0.1185 C.2 1 <0> -0.2346 13 C11 1.3499 -5.0392 -0.6940 C.2 1 <0> -0.0970 14 C12 0.1790 -5.5787 -0.1955 C.2 1 <0> -0.1759 15 C13 0.1467 -6.0041 1.0910 C.2 1 <0> -0.1246 16 S1 1.8088 -5.6507 1.6386 S.3 1 <0> 0.0829 17 N2 4.1961 -2.4318 1.3553 N.pl3 1 <0> -0.5014 18 O1 4.1285 -1.0133 1.3023 O.3 1 <0> -0.0998 19 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1377 20 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1400 21 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1367 22 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1163 23 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1348 24 H7 4.0282 -4.5576 -1.2413 H 1 <0> 0.1554 25 H8 4.5440 -4.9361 0.4197 H 1 <0> 0.1481 26 H9 1.4023 -4.6924 -1.7154 H 1 <0> 0.1404 27 H10 -0.6972 -5.6597 -0.8217 H 1 <0> 0.1478 28 H11 -0.6711 -6.4460 1.6410 H 1 <0> 0.1982 29 H12 4.4500 -2.9548 2.1318 H 1 <0> 0.4888 30 H13 3.2853 -2.1416 -1.6237 H 1 <0> 0.4738 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 2 17 9 30 1 18 10 17 1 19 10 11 1 20 11 12 1 21 11 25 1 22 11 24 1 23 12 16 1 24 12 13 2 25 13 14 1 26 13 26 1 27 14 15 2 28 14 27 1 29 15 16 1 30 15 28 1 31 17 18 1 32 17 29 1 @MOLECULE ZINC19899568 32 33 0 0 0 SMALL USER_CHARGES 2-[(benzylamino)methyl]-4-chloro-phenol @ATOM 1 C1 5.3014 2.6128 -4.9295 C.ar 1 <0> -0.0846 2 C2 4.8719 1.3826 -5.3908 C.ar 1 <0> -0.1147 3 C3 3.5864 0.9530 -5.1191 C.ar 1 <0> -0.0945 4 C4 2.7303 1.7539 -4.3866 C.ar 1 <0> -0.1625 5 C5 3.1580 2.9866 -3.9302 C.ar 1 <0> -0.0939 6 C6 4.4452 3.4139 -4.1974 C.ar 1 <0> -0.1151 7 C7 1.3287 1.2857 -4.0908 C.3 1 <0> 0.0513 8 N1 1.3184 0.5398 -2.8253 N.4 1 <0> -0.5357 9 C8 -0.0348 0.0669 -2.5040 C.3 1 <0> 0.0615 10 C9 -0.0058 -0.6920 -1.2023 C.ar 1 <0> -0.1935 11 C10 0.0183 -2.0735 -1.2079 C.ar 1 <0> -0.0447 12 C11 0.0386 -2.7707 -0.0132 C.ar 1 <0> -0.0773 13 C12 0.0412 -2.0861 1.1895 C.ar 1 <0> -0.0367 14 C13 0.0230 -0.7050 1.1992 C.ar 1 <0> -0.1956 15 C14 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1877 16 O1 -0.0164 1.3550 0.0095 O.3 1 <0> -0.5183 17 Cl1 0.0616 -4.5065 -0.0227 Cl 1 <0> -0.0431 18 H1 6.3059 2.9483 -5.1415 H 1 <0> 0.1352 19 H2 5.5407 0.7568 -5.9631 H 1 <0> 0.1354 20 H3 3.2507 -0.0082 -5.4795 H 1 <0> 0.1309 21 H4 2.4878 3.6142 -3.3616 H 1 <0> 0.1307 22 H5 4.7807 4.3753 -3.8373 H 1 <0> 0.1352 23 H6 0.6610 2.1560 -4.0089 H 1 <0> 0.1344 24 H7 0.9810 0.6322 -4.9044 H 1 <0> 0.1345 25 H8 1.9860 -0.3306 -2.9073 H 1 <0> 0.4460 26 H9 -0.7119 0.9288 -2.4110 H 1 <0> 0.1378 27 H10 -0.3921 -0.5951 -3.3065 H 1 <0> 0.1346 28 H11 0.0167 -2.6094 -2.1456 H 1 <0> 0.1486 29 H12 0.0571 -2.6321 2.1212 H 1 <0> 0.1477 30 H13 0.0246 -0.1712 2.1380 H 1 <0> 0.1486 31 H14 -0.0101 1.8999 0.9650 H 1 <0> 0.4608 32 H15 1.6661 1.1933 -2.0116 H 1 <0> 0.4493 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 21 1 12 6 22 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 25 1 18 8 32 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 11 28 1 26 12 13 ar 27 12 17 1 28 13 14 ar 29 13 29 1 30 14 15 ar 31 14 30 1 32 15 16 1 33 16 31 1 @MOLECULE ZINC36993534 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1833 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0283 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1429 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0584 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> -0.0631 6 C5 -1.3689 -2.9135 0.8982 C.2 1 <0> -0.2010 7 C6 -1.3695 -4.2054 0.3239 C.2 1 <0> -0.2108 8 C7 -1.4167 -4.0389 -1.0100 C.2 1 <0> -0.0094 9 O1 -1.4506 -2.7222 -1.2724 O.3 1 <0> -0.1661 10 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5082 11 C8 2.1220 -0.0825 1.1220 C.3 1 <0> 0.0504 12 C9 2.8508 -0.5817 2.3429 C.ar 1 <0> -0.1936 13 C10 3.0946 0.2733 3.4005 C.ar 1 <0> -0.0739 14 C11 3.7636 -0.1839 4.5205 C.ar 1 <0> -0.1222 15 C12 4.1901 -1.4977 4.5858 C.ar 1 <0> -0.0664 16 C13 3.9485 -2.3566 3.5314 C.ar 1 <0> -0.1395 17 C14 3.2726 -1.9016 2.4083 C.ar 1 <0> 0.1302 18 O2 3.0287 -2.7462 1.3719 O.3 1 <0> -0.5032 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0861 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1101 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0857 22 H5 -1.9156 -0.2570 0.9504 H 1 <0> 0.1172 23 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1310 24 H7 -1.3364 -2.6773 1.9516 H 1 <0> 0.1504 25 H8 -1.3376 -5.1456 0.8545 H 1 <0> 0.1579 26 H9 -1.4294 -4.8300 -1.7452 H 1 <0> 0.2131 27 H10 0.2896 -0.0986 2.0201 H 1 <0> 0.4236 28 H11 2.5788 -0.5061 0.2276 H 1 <0> 0.1344 29 H12 2.1837 1.0050 1.0814 H 1 <0> 0.1408 30 H13 2.7626 1.2999 3.3519 H 1 <0> 0.1383 31 H14 3.9539 0.4863 5.3458 H 1 <0> 0.1405 32 H15 4.7129 -1.8524 5.4617 H 1 <0> 0.1414 33 H16 4.2818 -3.3826 3.5828 H 1 <0> 0.1424 34 H17 3.7285 -2.7626 0.7049 H 1 <0> 0.4045 35 H18 0.6554 -1.4974 1.2298 H 1 <0> 0.4301 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 2 13 6 7 1 14 6 24 1 15 7 8 2 16 7 25 1 17 8 9 1 18 8 26 1 19 10 11 1 20 10 27 1 21 10 35 1 22 11 12 1 23 11 28 1 24 11 29 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 30 1 29 14 15 ar 30 14 31 1 31 15 16 ar 32 15 32 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 34 1 @MOLECULE ZINC36993534 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1845 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0869 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0808 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0262 5 C4 -1.4159 -2.0348 -0.1192 C.2 1 <0> -0.0064 6 C5 -1.3689 -2.9135 0.8982 C.2 1 <0> -0.1751 7 C6 -1.3695 -4.2054 0.3239 C.2 1 <0> -0.2083 8 C7 -1.4167 -4.0389 -1.0100 C.2 1 <0> -0.0537 9 O1 -1.4506 -2.7222 -1.2724 O.3 1 <0> -0.1838 10 N1 0.7126 -0.4907 1.1921 N.3 1 <0> -0.6671 11 C8 2.1624 -0.5325 0.9593 C.3 1 <0> 0.1103 12 C9 2.8560 -1.0355 2.1991 C.ar 1 <0> -0.1154 13 C10 3.4483 -0.1419 3.0706 C.ar 1 <0> -0.0994 14 C11 4.0851 -0.6026 4.2078 C.ar 1 <0> -0.1318 15 C12 4.1307 -1.9584 4.4764 C.ar 1 <0> -0.1016 16 C13 3.5397 -2.8558 3.6085 C.ar 1 <0> -0.1507 17 C14 2.8953 -2.3955 2.4691 C.ar 1 <0> 0.1332 18 O2 2.3082 -3.2760 1.6165 O.3 1 <0> -0.4816 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0572 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0655 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0608 22 H5 -1.9156 -0.2570 0.9504 H 1 <0> 0.0916 23 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0817 24 H7 -1.3364 -2.6773 1.9516 H 1 <0> 0.1414 25 H8 -1.3376 -5.1456 0.8545 H 1 <0> 0.1415 26 H9 -1.4294 -4.8300 -1.7452 H 1 <0> 0.1962 27 H10 2.3774 -1.2015 0.1260 H 1 <0> 0.0775 28 H11 2.5215 0.4691 0.7231 H 1 <0> 0.0365 29 H12 3.4141 0.9174 2.8631 H 1 <0> 0.1225 30 H13 4.5482 0.0974 4.8875 H 1 <0> 0.1242 31 H14 4.6291 -2.3159 5.3653 H 1 <0> 0.1255 32 H15 3.5755 -3.9145 3.8187 H 1 <0> 0.1275 33 H16 2.8948 -3.5985 0.9187 H 1 <0> 0.3839 34 H17 0.4922 0.0720 2.0001 H 1 <0> 0.3407 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 2 13 6 7 1 14 6 24 1 15 7 8 2 16 7 25 1 17 8 9 1 18 8 26 1 19 10 11 1 20 10 34 1 21 11 12 1 22 11 27 1 23 11 28 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 29 1 28 14 15 ar 29 14 30 1 30 15 16 ar 31 15 31 1 32 16 17 ar 33 16 32 1 34 17 18 1 35 18 33 1 @MOLECULE ZINC67949463 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1455 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1024 3 C3 0.0061 -0.6964 -1.1714 C.ar 1 <0> -0.2312 4 C4 0.0257 -2.0983 -1.1553 C.ar 1 <0> 0.5025 5 N1 0.0401 -2.7743 -0.0248 N.ar 1 <0> -0.5293 6 C5 0.0370 -2.1488 1.1578 C.ar 1 <0> 0.1663 7 C6 0.0234 -0.7335 1.2082 C.ar 1 <0> -0.1196 8 C7 0.0259 -0.0840 2.4523 C.ar 1 <0> -0.0525 9 C8 0.0468 -0.8215 3.5972 C.ar 1 <0> -0.1155 10 C9 0.0663 -2.2135 3.5500 C.ar 1 <0> -0.0332 11 C10 0.0520 -2.8756 2.3606 C.ar 1 <0> -0.1489 12 N2 0.0296 -2.7894 -2.3577 N.pl3 1 <0> -0.6835 13 C11 0.0133 -2.0545 -3.6250 C.3 1 <0> 0.1092 14 C12 0.0216 -3.0465 -4.7898 C.3 1 <0> 0.0628 15 H1 -0.8483 -3.7010 -4.7347 H 1 <0> 0.0872 16 C13 0.0398 -2.2888 -6.1413 C.3 1 <0> -0.1475 17 C14 0.6809 -3.3565 -7.0692 C.3 1 <0> -0.1568 18 C15 1.6698 -4.0653 -6.1188 C.3 1 <0> 0.0500 19 O1 1.2307 -3.8219 -4.7758 O.3 1 <0> -0.3837 20 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1095 21 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0974 22 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0955 23 H5 -0.0061 -0.1663 -2.1123 H 1 <0> 0.1772 24 H6 0.0116 0.9948 2.5016 H 1 <0> 0.1554 25 H7 0.0487 -0.3205 4.5540 H 1 <0> 0.1498 26 H8 0.0834 -2.7764 4.4716 H 1 <0> 0.1523 27 H9 0.0666 -3.9554 2.3412 H 1 <0> 0.1512 28 H10 0.0432 -3.7593 -2.3596 H 1 <0> 0.4245 29 H11 -0.8856 -1.4402 -3.6772 H 1 <0> 0.1050 30 H12 0.8942 -1.4154 -3.6857 H 1 <0> 0.0986 31 H13 -0.9706 -2.0414 -6.4666 H 1 <0> 0.0945 32 H14 0.6614 -1.3953 -6.0824 H 1 <0> 0.0877 33 H15 -0.0720 -4.0540 -7.4361 H 1 <0> 0.0834 34 H16 1.2096 -2.8839 -7.8970 H 1 <0> 0.0925 35 H17 1.6701 -5.1370 -6.3177 H 1 <0> 0.0771 36 H18 2.6723 -3.6615 -6.2601 H 1 <0> 0.0775 37 H19 0.0529 -3.7439 -0.0502 H 1 <0> 0.4376 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 5 ar 10 4 12 1 11 5 6 ar 12 5 37 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 8 9 ar 17 8 24 1 18 9 10 ar 19 9 25 1 20 10 11 ar 21 10 26 1 22 11 27 1 23 12 13 1 24 12 28 1 25 13 14 1 26 13 29 1 27 13 30 1 28 14 15 1 29 14 19 1 30 14 16 1 31 16 17 1 32 16 31 1 33 16 32 1 34 17 18 1 35 17 33 1 36 17 34 1 37 18 19 1 38 18 35 1 39 18 36 1 @MOLECULE ZINC71406860 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1260 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0808 3 C3 0.0057 -0.6877 -1.2000 C.ar 1 <0> -0.0713 4 C4 0.0240 -2.0688 -1.2103 C.ar 1 <0> -0.1323 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.1171 6 C6 0.0359 -2.0821 1.1912 C.ar 1 <0> -0.1853 7 C7 0.0229 -0.7005 1.1961 C.ar 1 <0> -0.0762 8 C8 0.0523 -2.8407 2.4932 C.3 1 <0> 0.0501 9 N1 -1.2768 -3.4146 2.7423 N.4 1 <0> -0.5058 10 C9 -1.2608 -4.1541 4.0115 C.3 1 <0> 0.0152 11 H1 -0.4638 -4.8973 3.9890 H 1 <0> 0.1478 12 C10 -1.0175 -3.1802 5.1662 C.3 1 <0> -0.1789 13 C11 -2.6062 -4.8550 4.2104 C.3 1 <0> 0.0590 14 H2 -2.6051 -5.3956 5.1569 H 1 <0> 0.1283 15 C12 -2.8623 -5.8368 3.0468 C.3 1 <0> -0.1651 16 C13 -4.3828 -5.6529 2.7891 C.3 1 <0> -0.1578 17 C14 -4.5545 -4.1458 3.1051 C.3 1 <0> 0.0362 18 O1 -3.6633 -3.8884 4.2042 O.3 1 <0> -0.3709 19 O2 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.5070 20 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0818 21 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0767 22 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0738 23 H6 -0.0061 -0.1413 -2.1315 H 1 <0> 0.1409 24 H7 0.0261 -2.6023 -2.1493 H 1 <0> 0.1427 25 H8 0.0245 -0.1642 2.1335 H 1 <0> 0.1383 26 H9 0.7894 -3.6418 2.4377 H 1 <0> 0.1353 27 H10 0.3133 -2.1625 3.3056 H 1 <0> 0.1400 28 H11 -1.9591 -2.6730 2.7937 H 1 <0> 0.4273 29 H12 -1.8146 -2.4370 5.1887 H 1 <0> 0.0893 30 H13 -1.0057 -3.7289 6.1079 H 1 <0> 0.1068 31 H14 -0.0591 -2.6808 5.0245 H 1 <0> 0.0809 32 H15 -2.2830 -5.5556 2.1674 H 1 <0> 0.0707 33 H16 -2.6408 -6.8608 3.3474 H 1 <0> 0.1084 34 H17 -4.6339 -5.8677 1.7503 H 1 <0> 0.0974 35 H18 -4.9735 -6.2667 3.4690 H 1 <0> 0.0949 36 H19 -4.2742 -3.5437 2.2408 H 1 <0> 0.0627 37 H20 -5.5836 -3.9352 3.3962 H 1 <0> 0.1061 38 H21 0.9450 -4.5109 -0.0273 H 1 <0> 0.4045 39 H22 -1.5184 -4.0424 1.9903 H 1 <0> 0.4251 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 23 1 9 4 5 ar 10 4 24 1 11 5 6 ar 12 5 19 1 13 6 7 ar 14 6 8 1 15 7 25 1 16 8 9 1 17 8 26 1 18 8 27 1 19 9 10 1 20 9 28 1 21 9 39 1 22 10 11 1 23 10 12 1 24 10 13 1 25 12 29 1 26 12 30 1 27 12 31 1 28 13 14 1 29 13 18 1 30 13 15 1 31 15 16 1 32 15 32 1 33 15 33 1 34 16 17 1 35 16 34 1 36 16 35 1 37 17 18 1 38 17 36 1 39 17 37 1 40 19 38 1 @MOLECULE ZINC23281054 44 45 0 0 0 SMALL USER_CHARGES (1R)-2-[cyclohexylmethyl(methyl)amino]-1-phenyl-ethanol @ATOM 1 C1 -0.0479 1.0413 0.0591 C.3 1 <0> -0.0506 2 N1 -0.4944 1.5778 1.3517 N.4 1 <0> -0.4026 3 C2 0.4635 1.2510 2.4165 C.3 1 <0> -0.0094 4 C3 0.4832 -0.2628 2.6379 C.3 1 <0> -0.1122 5 C4 -0.8789 -0.7189 3.1648 C.3 1 <0> -0.1265 6 C5 -0.8592 -2.2326 3.3862 C.3 1 <0> -0.1210 7 C6 0.2260 -2.5849 4.4056 C.3 1 <0> -0.1272 8 C7 1.5881 -2.1288 3.8786 C.3 1 <0> -0.1231 9 C8 1.5684 -0.6150 3.6572 C.3 1 <0> -0.1123 10 C9 -0.7177 3.0274 1.2712 C.3 1 <0> 0.0068 11 C10 -1.5468 3.4833 2.4736 C.3 1 <0> 0.1449 12 H1 -1.1085 3.1417 3.4229 H 1 <0> 0.0808 13 C11 -1.6673 4.9854 2.4602 C.ar 1 <0> -0.1504 14 C12 -2.6562 5.5928 1.7092 C.ar 1 <0> -0.0945 15 C13 -2.7695 6.9705 1.7004 C.ar 1 <0> -0.1172 16 C14 -1.8879 7.7412 2.4350 C.ar 1 <0> -0.0987 17 C15 -0.8960 7.1340 3.1822 C.ar 1 <0> -0.1165 18 C16 -0.7854 5.7561 3.1945 C.ar 1 <0> -0.1056 19 O1 -2.8495 2.9002 2.4025 O.3 1 <0> -0.6057 20 H2 -0.7818 1.2999 -0.7184 H 1 <0> 0.1249 21 H3 0.0432 -0.0528 0.1280 H 1 <0> 0.1254 22 H4 0.9292 1.4751 -0.2001 H 1 <0> 0.1202 23 H5 1.4675 1.5918 2.1237 H 1 <0> 0.1287 24 H6 0.1626 1.7538 3.3474 H 1 <0> 0.1280 25 H7 0.6964 -0.7700 1.6854 H 1 <0> 0.0947 26 H8 -1.0921 -0.2117 4.1173 H 1 <0> 0.0787 27 H9 -1.6591 -0.4656 2.4319 H 1 <0> 0.0571 28 H10 -1.8385 -2.5605 3.7650 H 1 <0> 0.0736 29 H11 -0.6460 -2.7398 2.4337 H 1 <0> 0.0672 30 H12 0.0128 -2.0777 5.3581 H 1 <0> 0.0665 31 H13 0.2401 -3.6732 4.5648 H 1 <0> 0.0717 32 H14 2.3683 -2.3821 4.6115 H 1 <0> 0.0743 33 H15 1.8013 -2.6360 2.9261 H 1 <0> 0.0668 34 H16 2.5476 -0.2870 3.2783 H 1 <0> 0.0734 35 H17 1.3553 -0.1078 4.6098 H 1 <0> 0.0737 36 H18 0.2511 3.5484 1.2751 H 1 <0> 0.1394 37 H19 -1.2576 3.2642 0.3425 H 1 <0> 0.1394 38 H20 -3.3425 4.9908 1.1321 H 1 <0> 0.1302 39 H21 -3.5447 7.4448 1.1169 H 1 <0> 0.1303 40 H22 -1.9743 8.8177 2.4255 H 1 <0> 0.1306 41 H23 -0.2072 7.7361 3.7562 H 1 <0> 0.1303 42 H24 -0.0102 5.2818 3.7779 H 1 <0> 0.1235 43 H25 -3.5914 3.1143 3.1859 H 1 <0> 0.4441 44 H26 -1.4538 1.1015 1.6021 H 1 <0> 0.4484 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 10 1 7 2 44 1 8 3 4 1 9 3 23 1 10 3 24 1 11 4 9 1 12 4 5 1 13 4 25 1 14 5 6 1 15 5 26 1 16 5 27 1 17 6 7 1 18 6 28 1 19 6 29 1 20 7 8 1 21 7 30 1 22 7 31 1 23 8 9 1 24 8 32 1 25 8 33 1 26 9 34 1 27 9 35 1 28 10 11 1 29 10 36 1 30 10 37 1 31 11 12 1 32 11 13 1 33 11 19 1 34 13 18 ar 35 13 14 ar 36 14 15 ar 37 14 38 1 38 15 16 ar 39 15 39 1 40 16 17 ar 41 16 40 1 42 17 18 ar 43 17 41 1 44 18 42 1 45 19 43 1 @MOLECULE ZINC71781887 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0812 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1109 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0732 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1666 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.0957 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1133 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.3046 8 H1 4.4811 -0.1156 0.4578 H 1 <0> 0.1603 9 N1 3.5725 -2.0135 0.6178 N.pl3 1 <0> -0.6094 10 C8 3.8433 -2.9369 -0.2378 C.cat 1 <0> 0.5120 11 C9 3.8074 -4.4116 0.0705 C.3 1 <0> 0.0041 12 C10 5.1631 -4.8565 0.5557 C.2 1 <0> -0.2345 13 C11 5.6446 -4.8996 1.8220 C.2 1 <0> -0.0959 14 C12 6.9342 -5.3499 2.0339 C.2 1 <0> -0.1762 15 C13 7.6792 -5.7350 0.9690 C.2 1 <0> -0.1242 16 S1 6.5488 -5.4709 -0.3874 S.3 1 <0> 0.0818 17 N2 4.1667 -2.4177 -1.4575 N.pl3 1 <0> -0.5014 18 O1 4.1003 -0.9999 -1.3889 O.3 1 <0> -0.0996 19 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1381 20 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1400 21 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1364 22 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1164 23 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1364 24 H7 3.0638 -4.6031 0.8441 H 1 <0> 0.1546 25 H8 3.5446 -4.9650 -0.8310 H 1 <0> 0.1477 26 H9 5.0300 -4.5865 2.6531 H 1 <0> 0.1405 27 H10 7.3422 -5.3938 3.0328 H 1 <0> 0.1480 28 H11 8.6923 -6.1085 0.9471 H 1 <0> 0.1984 29 H12 4.4045 -2.9330 -2.2441 H 1 <0> 0.4888 30 H13 3.3190 -2.1574 1.5429 H 1 <0> 0.4739 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 18 1 15 7 9 1 16 9 10 2 17 9 30 1 18 10 17 1 19 10 11 1 20 11 12 1 21 11 25 1 22 11 24 1 23 12 16 1 24 12 13 2 25 13 14 1 26 13 26 1 27 14 15 2 28 14 27 1 29 15 16 1 30 15 28 1 31 17 18 1 32 17 29 1 @MOLECULE ZINC71408018 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1262 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0813 3 C3 0.0057 -0.6877 -1.2000 C.ar 1 <0> -0.0705 4 C4 0.0240 -2.0688 -1.2103 C.ar 1 <0> -0.1327 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.1187 6 C6 0.0359 -2.0821 1.1912 C.ar 1 <0> -0.1873 7 C7 0.0229 -0.7005 1.1961 C.ar 1 <0> -0.0765 8 C8 0.0523 -2.8407 2.4932 C.3 1 <0> 0.0550 9 N1 -1.2768 -3.4146 2.7423 N.4 1 <0> -0.5076 10 C9 -1.2608 -4.1541 4.0115 C.3 1 <0> -0.0064 11 C10 -2.6451 -4.7518 4.2710 C.3 1 <0> -0.0961 12 C11 -2.6287 -5.5104 5.5730 C.ar 1 <0> -0.1630 13 C12 -2.2957 -6.8563 5.5973 C.ar 1 <0> -0.0635 14 C13 -2.2938 -7.5137 6.8178 C.ar 1 <0> -0.1662 15 C14 -2.6216 -6.8107 7.9619 C.ar 1 <0> 0.1165 16 N2 -2.9337 -5.5310 7.9011 N.ar 1 <0> -0.4784 17 C15 -2.9398 -4.8723 6.7585 C.ar 1 <0> 0.1125 18 O1 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.5063 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0817 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0768 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0737 22 H4 -0.0061 -0.1413 -2.1315 H 1 <0> 0.1408 23 H5 0.0261 -2.6023 -2.1493 H 1 <0> 0.1427 24 H6 0.0245 -0.1642 2.1335 H 1 <0> 0.1382 25 H7 0.7894 -3.6418 2.4377 H 1 <0> 0.1351 26 H8 0.3133 -2.1625 3.3056 H 1 <0> 0.1381 27 H9 -1.9591 -2.6730 2.7937 H 1 <0> 0.4277 28 H10 -0.5238 -4.9552 3.9560 H 1 <0> 0.1328 29 H11 -0.9998 -3.4759 4.8239 H 1 <0> 0.1340 30 H12 -3.3822 -3.9507 4.3265 H 1 <0> 0.0998 31 H13 -2.9061 -5.4300 3.4586 H 1 <0> 0.0984 32 H14 -2.0442 -7.3801 4.6869 H 1 <0> 0.1377 33 H15 -2.0398 -8.5619 6.8740 H 1 <0> 0.1441 34 H16 -2.6225 -7.3155 8.9167 H 1 <0> 0.1645 35 H17 -3.1955 -3.8230 6.7487 H 1 <0> 0.1562 36 H18 0.9450 -4.5109 -0.0273 H 1 <0> 0.4047 37 H19 -1.5184 -4.0424 1.9903 H 1 <0> 0.4322 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 8 25 1 18 8 26 1 19 9 10 1 20 9 27 1 21 9 37 1 22 10 11 1 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 32 1 32 14 15 ar 33 14 33 1 34 15 16 ar 35 15 34 1 36 16 17 ar 37 17 35 1 38 18 36 1 @MOLECULE ZINC71408018 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1152 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0963 3 C3 0.0057 -0.6877 -1.2000 C.ar 1 <0> -0.1019 4 C4 0.0240 -2.0688 -1.2103 C.ar 1 <0> -0.1453 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.1260 6 C6 0.0359 -2.0821 1.1912 C.ar 1 <0> -0.1132 7 C7 0.0229 -0.7005 1.1961 C.ar 1 <0> -0.0997 8 C8 0.0523 -2.8407 2.4932 C.3 1 <0> 0.1090 9 N1 -1.2768 -3.4146 2.7423 N.3 1 <0> -0.6773 10 C9 -1.2986 -4.1631 4.0062 C.3 1 <0> 0.0659 11 C10 -2.6959 -4.7444 4.2306 C.3 1 <0> -0.0743 12 C11 -2.7183 -5.5123 5.5271 C.ar 1 <0> -0.1331 13 C12 -2.4033 -6.8626 5.5489 C.ar 1 <0> -0.0713 14 C13 -2.4371 -7.5284 6.7643 C.ar 1 <0> -0.1698 15 C14 -2.7811 -6.8292 7.9060 C.ar 1 <0> 0.0931 16 N2 -3.0751 -5.5452 7.8476 N.ar 1 <0> -0.4839 17 C15 -3.0474 -4.8784 6.7100 C.ar 1 <0> 0.1003 18 O1 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.4853 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0709 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0676 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0664 22 H4 -0.0061 -0.1413 -2.1315 H 1 <0> 0.1261 23 H5 0.0261 -2.6023 -2.1493 H 1 <0> 0.1289 24 H6 0.0245 -0.1642 2.1335 H 1 <0> 0.1233 25 H7 0.7894 -3.6418 2.4377 H 1 <0> 0.0795 26 H8 0.3133 -2.1625 3.3056 H 1 <0> 0.0375 27 H9 -0.5709 -4.9733 3.9611 H 1 <0> 0.0738 28 H10 -1.0469 -3.4940 4.8291 H 1 <0> 0.0309 29 H11 -3.4236 -3.9342 4.2756 H 1 <0> 0.0752 30 H12 -2.9476 -5.4135 3.4077 H 1 <0> 0.0858 31 H13 -2.1384 -7.3832 4.6405 H 1 <0> 0.1353 32 H14 -2.1979 -8.5802 6.8185 H 1 <0> 0.1359 33 H15 -2.8097 -7.3406 8.8568 H 1 <0> 0.1558 34 H16 -3.2892 -3.8259 6.7022 H 1 <0> 0.1527 35 H17 0.9450 -4.5109 -0.0273 H 1 <0> 0.3848 36 H18 -1.9873 -2.6982 2.7341 H 1 <0> 0.3418 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 8 25 1 18 8 26 1 19 9 10 1 20 9 36 1 21 10 11 1 22 10 27 1 23 10 28 1 24 11 12 1 25 11 29 1 26 11 30 1 27 12 17 ar 28 12 13 ar 29 13 14 ar 30 13 31 1 31 14 15 ar 32 14 32 1 33 15 16 ar 34 15 33 1 35 16 17 ar 36 17 34 1 37 18 35 1 @MOLECULE ZINC04011198 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6852 -0.3361 1.3272 C.3 1 <0> -0.1472 2 C2 0.0547 -0.1333 -0.0520 C.3 1 <0> -0.0666 3 H1 0.0628 0.9274 -0.3028 H 1 <0> 0.1007 4 C3 -1.3882 -0.6419 -0.0329 C.3 1 <0> -0.0052 5 N1 -2.0240 -0.3600 -1.3268 N.4 1 <0> -0.3815 6 C4 -2.1382 1.0921 -1.5081 C.3 1 <0> -0.0162 7 C5 -2.7256 1.3930 -2.8887 C.3 1 <0> -0.1421 8 C6 -4.1123 0.7526 -2.9980 C.3 1 <0> -0.1308 9 C7 -3.9918 -0.7510 -2.7337 C.3 1 <0> -0.1331 10 H2 -3.3656 -1.2064 -3.5009 H 1 <0> 0.1213 11 C8 -3.3575 -0.9724 -1.3588 C.3 1 <0> 0.0102 12 C9 -5.3615 -1.3787 -2.7640 C.2 1 <0> 0.5289 13 O1 -5.7881 -1.9510 -1.7834 O.2 1 <0> -0.5318 14 N2 -6.1124 -1.3042 -3.8807 N.am 1 <0> -0.8421 15 C10 0.8436 -0.8993 -1.0825 C.ar 1 <0> -0.1296 16 C11 0.9697 -2.2718 -0.9766 C.ar 1 <0> -0.1149 17 C12 1.6934 -2.9744 -1.9218 C.ar 1 <0> -0.1099 18 C13 2.2906 -2.3045 -2.9733 C.ar 1 <0> -0.1041 19 C14 2.1638 -0.9321 -3.0797 C.ar 1 <0> -0.1108 20 C15 1.4365 -0.2301 -2.1368 C.ar 1 <0> -0.1172 21 H3 1.7384 -0.0576 1.2898 H 1 <0> 0.0787 22 H4 0.1701 0.2880 2.0575 H 1 <0> 0.0720 23 H5 0.5963 -1.3831 1.6170 H 1 <0> 0.0693 24 H6 -1.3922 -1.7169 0.1474 H 1 <0> 0.1330 25 H7 -1.9404 -0.1383 0.7606 H 1 <0> 0.1368 26 H8 -2.7912 1.5036 -0.7384 H 1 <0> 0.1324 27 H9 -1.1509 1.5468 -1.4268 H 1 <0> 0.1335 28 H10 -2.8113 2.4715 -3.0206 H 1 <0> 0.1192 29 H11 -2.0731 0.9821 -3.6592 H 1 <0> 0.0911 30 H12 -4.7795 1.1999 -2.2611 H 1 <0> 0.0910 31 H13 -4.5113 0.9158 -3.9992 H 1 <0> 0.1001 32 H14 -3.2704 -2.0419 -1.1673 H 1 <0> 0.1386 33 H15 -3.9845 -0.5169 -0.5923 H 1 <0> 0.1393 34 H16 -5.7711 -0.8465 -4.6649 H 1 <0> 0.4063 35 H17 -6.9940 -1.7082 -3.9002 H 1 <0> 0.4153 36 H18 0.5031 -2.7951 -0.1551 H 1 <0> 0.1261 37 H19 1.7925 -4.0466 -1.8387 H 1 <0> 0.1308 38 H20 2.8566 -2.8534 -3.7114 H 1 <0> 0.1308 39 H21 2.6306 -0.4087 -3.9010 H 1 <0> 0.1308 40 H22 1.3343 0.8417 -2.2220 H 1 <0> 0.1255 41 H23 -1.4597 -0.7461 -2.0688 H 1 <0> 0.4217 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 11 1 12 5 6 1 13 5 41 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 8 31 1 23 9 10 1 24 9 11 1 25 9 12 1 26 11 32 1 27 11 33 1 28 12 13 2 29 12 14 am 30 14 34 1 31 14 35 1 32 15 20 ar 33 15 16 ar 34 16 17 ar 35 16 36 1 36 17 18 ar 37 17 37 1 38 18 19 ar 39 18 38 1 40 19 20 ar 41 19 39 1 42 20 40 1 @MOLECULE ZINC16851978 39 40 0 0 0 SMALL USER_CHARGES (2R)-2-[(3R)-3-methyl-3H-inden-1-yl]-2-propylamino-acetamide @ATOM 1 C1 -4.2175 -0.9400 2.7655 C.3 1 <0> -0.1553 2 C2 -3.8946 -0.4768 1.3435 C.3 1 <0> -0.1494 3 C3 -2.7431 0.5299 1.3842 C.3 1 <0> -0.0090 4 C4 -1.3296 1.9443 0.0189 C.3 1 <0> 0.0722 5 H1 -1.3916 2.5653 0.9126 H 1 <0> 0.1712 6 C5 -1.4270 2.8162 -1.2064 C.2 1 <0> -0.1683 7 C6 -1.4769 4.1366 -1.1826 C.2 1 <0> -0.0498 8 C7 -1.5680 4.6330 -2.6067 C.3 1 <0> -0.0468 9 H2 -2.4919 5.1935 -2.7494 H 1 <0> 0.1223 10 C8 -1.5719 3.3921 -3.4659 C.ar 1 <0> -0.0806 11 C9 -1.4855 2.3083 -2.5895 C.ar 1 <0> -0.0947 12 C10 -1.4691 1.0118 -3.1091 C.ar 1 <0> -0.1110 13 C11 -1.5380 0.8167 -4.4730 C.ar 1 <0> -0.1067 14 C12 -1.6238 1.8985 -5.3307 C.ar 1 <0> -0.0957 15 C13 -1.6401 3.1875 -4.8240 C.ar 1 <0> -0.0883 16 C14 -0.3603 5.5087 -2.9468 C.3 1 <0> -0.1355 17 C15 -0.0144 1.2086 0.0087 C.2 1 <0> 0.5204 18 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5262 19 N1 1.1435 1.8983 0.0013 N.am 1 <0> -0.8179 20 H3 -3.3376 -1.4119 3.2026 H 1 <0> 0.0678 21 H4 -4.5073 -0.0808 3.3705 H 1 <0> 0.0670 22 H5 -5.0378 -1.6571 2.7365 H 1 <0> 0.0785 23 H6 -4.7745 -0.0048 0.9065 H 1 <0> 0.0871 24 H7 -3.6048 -1.3359 0.7385 H 1 <0> 0.0881 25 H8 -1.8632 0.0580 1.8212 H 1 <0> 0.1335 26 H9 -3.0329 1.3891 1.9892 H 1 <0> 0.1326 27 H10 -1.4548 4.7547 -0.2973 H 1 <0> 0.1639 28 H11 -1.4023 0.1634 -2.4441 H 1 <0> 0.1124 29 H12 -1.5253 -0.1863 -4.8733 H 1 <0> 0.1339 30 H13 -1.6777 1.7379 -6.3973 H 1 <0> 0.1366 31 H14 -1.7071 4.0311 -5.4949 H 1 <0> 0.1328 32 H15 -0.4078 5.8017 -3.9956 H 1 <0> 0.0729 33 H16 -0.3699 6.4002 -2.3197 H 1 <0> 0.0722 34 H17 0.5570 4.9481 -2.7673 H 1 <0> 0.0621 35 H18 1.9900 1.4248 -0.0093 H 1 <0> 0.4245 36 H19 1.1304 2.8682 0.0067 H 1 <0> 0.4123 37 N2 -2.4382 0.9712 0.0101 N.4 1 <0> -0.5044 38 H20 -3.2718 1.4111 -0.3971 H 1 <0> 0.4392 39 H21 -2.1699 0.1573 -0.5554 H 1 <0> 0.4359 @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 25 1 9 3 26 1 10 3 37 1 11 4 5 1 12 4 6 1 13 4 17 1 14 4 37 1 15 6 11 1 16 6 7 2 17 7 8 1 18 7 27 1 19 8 9 1 20 8 10 1 21 8 16 1 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 12 13 ar 26 12 28 1 27 13 14 ar 28 13 29 1 29 14 15 ar 30 14 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 35 17 18 2 36 17 19 am 37 19 35 1 38 19 36 1 39 37 38 1 40 37 39 1 @MOLECULE ZINC35137872 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3775 0.0096 C.ar 1 <0> -0.0872 2 C2 1.1709 2.0856 0.0021 C.ar 1 <0> -0.1257 3 C3 2.3781 1.4125 -0.0130 C.ar 1 <0> -0.0532 4 C4 2.3993 0.0305 -0.0211 C.ar 1 <0> -0.1526 5 C5 1.2109 -0.6795 -0.0135 C.ar 1 <0> 0.1004 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1578 7 F1 1.2304 -2.0304 -0.0218 F 1 <0> -0.1394 8 C7 3.6716 2.1857 -0.0212 C.3 1 <0> -0.0800 9 C8 4.1230 2.4397 1.4184 C.3 1 <0> 0.0633 10 N1 5.3839 3.1934 1.4104 N.3 1 <0> -0.6852 11 C9 5.8488 3.4562 2.7789 C.3 1 <0> 0.0978 12 C10 7.1415 4.2294 2.7305 C.ar 1 <0> -0.0690 13 C11 8.3485 3.5555 2.6913 C.ar 1 <0> -0.1237 14 C12 9.5360 4.2619 2.6468 C.ar 1 <0> -0.1027 15 C13 9.5196 5.6434 2.6420 C.ar 1 <0> -0.1444 16 C14 8.3103 6.3217 2.6813 C.ar 1 <0> 0.1041 17 C15 7.1195 5.6104 2.7197 C.ar 1 <0> -0.1225 18 O1 8.2915 7.6805 2.6765 O.3 1 <0> -0.4999 19 H1 -0.9592 1.9045 0.0259 H 1 <0> 0.1342 20 H2 1.1553 3.1655 0.0076 H 1 <0> 0.1310 21 H3 3.3426 -0.4952 -0.0336 H 1 <0> 0.1336 22 H4 -0.9257 -0.5570 0.0082 H 1 <0> 0.1354 23 H5 4.4351 1.6110 -0.5454 H 1 <0> 0.0749 24 H6 3.5219 3.1388 -0.5286 H 1 <0> 0.0877 25 H7 3.3595 3.0144 1.9426 H 1 <0> 0.0772 26 H8 4.2727 1.4866 1.9258 H 1 <0> 0.0340 27 H9 6.0901 2.7111 0.8750 H 1 <0> 0.3434 28 H10 5.0973 4.0380 3.3126 H 1 <0> 0.0834 29 H11 6.0104 2.5102 3.2957 H 1 <0> 0.0430 30 H12 8.3634 2.4756 2.6957 H 1 <0> 0.1222 31 H13 10.4773 3.7333 2.6163 H 1 <0> 0.1276 32 H14 10.4477 6.1948 2.6080 H 1 <0> 0.1284 33 H15 6.1765 6.1361 2.7455 H 1 <0> 0.1296 34 H16 8.2555 8.0703 1.7923 H 1 <0> 0.3919 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 7 1 12 6 22 1 13 8 9 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 28 1 23 11 29 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 30 1 28 14 15 ar 29 14 31 1 30 15 16 ar 31 15 32 1 32 16 17 ar 33 16 18 1 34 17 33 1 35 18 34 1 @MOLECULE ZINC35137872 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3775 0.0096 C.ar 1 <0> -0.0823 2 C2 1.1709 2.0856 0.0021 C.ar 1 <0> -0.1211 3 C3 2.3781 1.4125 -0.0130 C.ar 1 <0> -0.0792 4 C4 2.3993 0.0305 -0.0211 C.ar 1 <0> -0.1473 5 C5 1.2109 -0.6795 -0.0135 C.ar 1 <0> 0.1084 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1399 7 F1 1.2304 -2.0304 -0.0218 F 1 <0> -0.1308 8 C7 3.6716 2.1857 -0.0212 C.3 1 <0> -0.1015 9 C8 4.1230 2.4397 1.4184 C.3 1 <0> -0.0079 10 N1 5.3839 3.1934 1.4104 N.4 1 <0> -0.5088 11 C9 5.8174 3.4373 2.7927 C.3 1 <0> 0.0471 12 C10 7.1109 4.2105 2.7845 C.ar 1 <0> -0.1505 13 C11 8.3184 3.5368 2.7637 C.ar 1 <0> -0.1034 14 C12 9.5067 4.2432 2.7561 C.ar 1 <0> -0.0952 15 C13 9.4906 5.6247 2.7698 C.ar 1 <0> -0.1117 16 C14 8.2807 6.3028 2.7907 C.ar 1 <0> 0.1175 17 C15 7.0893 5.5915 2.7921 C.ar 1 <0> -0.1236 18 O1 8.2622 7.6616 2.8041 O.3 1 <0> -0.4924 19 H1 -0.9592 1.9045 0.0259 H 1 <0> 0.1413 20 H2 1.1553 3.1655 0.0076 H 1 <0> 0.1328 21 H3 3.3426 -0.4952 -0.0336 H 1 <0> 0.1381 22 H4 -0.9257 -0.5570 0.0082 H 1 <0> 0.1437 23 H5 4.4351 1.6110 -0.5454 H 1 <0> 0.0990 24 H6 3.5219 3.1388 -0.5286 H 1 <0> 0.1005 25 H7 3.3595 3.0144 1.9426 H 1 <0> 0.1359 26 H8 4.2727 1.4866 1.9258 H 1 <0> 0.1354 27 H9 6.0907 2.6614 0.9252 H 1 <0> 0.4284 28 H10 5.0539 4.0120 3.3169 H 1 <0> 0.1396 29 H11 5.9670 2.4842 3.3000 H 1 <0> 0.1408 30 H12 8.3331 2.4569 2.7537 H 1 <0> 0.1355 31 H13 10.4484 3.7147 2.7398 H 1 <0> 0.1419 32 H14 10.4192 6.1761 2.7646 H 1 <0> 0.1427 33 H15 6.1460 6.1172 2.8035 H 1 <0> 0.1382 34 H16 8.2464 8.0634 1.9247 H 1 <0> 0.4011 35 H17 5.2454 4.0756 0.9408 H 1 <0> 0.4279 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 8 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 7 1 12 6 22 1 13 8 9 1 14 8 23 1 15 8 24 1 16 9 10 1 17 9 25 1 18 9 26 1 19 10 11 1 20 10 27 1 21 10 35 1 22 11 12 1 23 11 28 1 24 11 29 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 30 1 29 14 15 ar 30 14 31 1 31 15 16 ar 32 15 32 1 33 16 17 ar 34 16 18 1 35 17 33 1 36 18 34 1 @MOLECULE ZINC32936474 33 35 0 0 0 SMALL USER_CHARGES N-[2-(benzimidazol-1-yl)ethyl]aniline @ATOM 1 C1 -4.7115 -2.9584 -5.0012 C.ar 1 <0> -0.1782 2 C2 -5.1901 -3.4666 -3.8075 C.ar 1 <0> -0.0726 3 C3 -4.5681 -3.1417 -2.6181 C.ar 1 <0> -0.1945 4 C4 -3.4605 -2.3034 -2.6216 C.ar 1 <0> 0.2182 5 C5 -2.9855 -1.7904 -3.8220 C.ar 1 <0> -0.2001 6 C6 -3.6090 -2.1236 -5.0084 C.ar 1 <0> -0.0720 7 N1 -2.8293 -1.9724 -1.4204 N.pl3 1 <0> -0.7592 8 C7 -1.6613 -1.0882 -1.4261 C.3 1 <0> 0.1139 9 C8 -1.1660 -0.8883 0.0077 C.3 1 <0> 0.1029 10 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4922 11 C9 1.3062 -0.3910 -0.0125 C.2 1 <0> 0.2624 12 N3 2.0825 0.6531 -0.0143 N.2 1 <0> -0.4925 13 C10 1.3288 1.7825 -0.0011 C.ar 1 <0> 0.0442 14 C11 -0.0166 1.3764 0.0096 C.ar 1 <0> 0.0471 15 C12 -1.0254 2.3294 0.0294 C.ar 1 <0> -0.1120 16 C13 -0.6993 3.6692 0.0302 C.ar 1 <0> -0.0988 17 C14 0.6290 4.0696 0.0193 C.ar 1 <0> -0.1273 18 C15 1.6353 3.1454 0.0040 C.ar 1 <0> -0.0627 19 H1 -5.1995 -3.2143 -5.9300 H 1 <0> 0.1186 20 H2 -6.0511 -4.1186 -3.8055 H 1 <0> 0.1213 21 H3 -4.9426 -3.5387 -1.6861 H 1 <0> 0.1196 22 H4 -2.1272 -1.1349 -3.8278 H 1 <0> 0.1162 23 H5 -3.2378 -1.7284 -5.9424 H 1 <0> 0.1202 24 H6 -3.2092 -2.3756 -0.4701 H 1 <0> 0.4201 25 H7 -0.8616 -1.5411 -2.0305 H 1 <0> 0.0655 26 H8 -1.9401 -0.1152 -1.8568 H 1 <0> 0.0644 27 H9 -1.9658 -0.4354 0.6121 H 1 <0> 0.0967 28 H10 -0.8872 -1.8613 0.4384 H 1 <0> 0.1045 29 H11 1.6474 -1.4156 -0.0216 H 1 <0> 0.2140 30 H12 -2.0610 2.0231 0.0427 H 1 <0> 0.1205 31 H13 -1.4832 4.4120 0.0426 H 1 <0> 0.1308 32 H14 0.8700 5.1223 0.0231 H 1 <0> 0.1308 33 H15 2.6660 3.4681 -0.0037 H 1 <0> 0.1301 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 14 1 22 10 11 1 23 11 12 2 24 11 29 1 25 12 13 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 15 16 ar 30 15 30 1 31 16 17 ar 32 16 31 1 33 17 18 ar 34 17 32 1 35 18 33 1 @MOLECULE ZINC32936474 34 36 0 0 0 SMALL USER_CHARGES N-[2-(benzimidazol-1-yl)ethyl]aniline @ATOM 1 C1 -4.7115 -2.9584 -5.0012 C.ar 1 <0> -0.1672 2 C2 -5.1901 -3.4666 -3.8075 C.ar 1 <0> -0.0704 3 C3 -4.5681 -3.1417 -2.6181 C.ar 1 <0> -0.1865 4 C4 -3.4605 -2.3034 -2.6216 C.ar 1 <0> 0.2087 5 C5 -2.9855 -1.7904 -3.8220 C.ar 1 <0> -0.1989 6 C6 -3.6090 -2.1236 -5.0084 C.ar 1 <0> -0.0733 7 N1 -2.8293 -1.9724 -1.4204 N.pl3 1 <0> -0.7631 8 C7 -1.6613 -1.0882 -1.4261 C.3 1 <0> 0.1147 9 C8 -1.1660 -0.8883 0.0077 C.3 1 <0> 0.0862 10 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4333 11 C9 1.3062 -0.3910 -0.0125 C.cat 1 <0> 0.3627 12 N3 2.0825 0.6531 -0.0143 N.pl3 1 <0> -0.5030 13 C10 1.3288 1.7825 -0.0011 C.ar 1 <0> 0.0551 14 C11 -0.0166 1.3764 0.0096 C.ar 1 <0> 0.0755 15 C12 -1.0254 2.3294 0.0294 C.ar 1 <0> -0.0906 16 C13 -0.6993 3.6692 0.0302 C.ar 1 <0> -0.0645 17 C14 0.6290 4.0696 0.0193 C.ar 1 <0> -0.0797 18 C15 1.6353 3.1454 0.0040 C.ar 1 <0> -0.0763 19 H1 -5.1995 -3.2143 -5.9300 H 1 <0> 0.1232 20 H2 -6.0511 -4.1186 -3.8055 H 1 <0> 0.1261 21 H3 -4.9426 -3.5387 -1.6861 H 1 <0> 0.1223 22 H4 -2.1272 -1.1349 -3.8278 H 1 <0> 0.1128 23 H5 -3.2378 -1.7284 -5.9424 H 1 <0> 0.1228 24 H6 -3.2092 -2.3756 -0.4701 H 1 <0> 0.4243 25 H7 -0.8616 -1.5411 -2.0305 H 1 <0> 0.0687 26 H8 -1.9401 -0.1152 -1.8568 H 1 <0> 0.0691 27 H9 -1.9658 -0.4354 0.6121 H 1 <0> 0.1252 28 H10 -0.8872 -1.8613 0.4384 H 1 <0> 0.1291 29 H11 1.6474 -1.4156 -0.0216 H 1 <0> 0.2640 30 H12 -2.0610 2.0231 0.0427 H 1 <0> 0.1495 31 H13 -1.4832 4.4120 0.0426 H 1 <0> 0.1565 32 H14 0.8700 5.1223 0.0231 H 1 <0> 0.1564 33 H15 2.6660 3.4681 -0.0037 H 1 <0> 0.1524 34 H16 3.1751 0.5261 -0.0254 H 1 <0> 0.5017 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 20 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 22 1 12 6 23 1 13 7 8 1 14 7 24 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 14 1 22 10 11 1 23 11 12 2 24 11 29 1 25 12 13 1 26 12 34 1 27 13 18 ar 28 13 14 ar 29 14 15 ar 30 15 16 ar 31 15 30 1 32 16 17 ar 33 16 31 1 34 17 18 ar 35 17 32 1 36 18 33 1 @MOLECULE ZINC34912499 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1111 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.0816 3 C3 0.0058 -0.7026 -1.2187 C.2 1 <0> -0.1284 4 C4 0.0236 -2.0503 -1.2322 C.2 1 <0> 0.0495 5 N1 0.0382 -2.7588 -0.0607 N.pl3 1 <0> -0.3896 6 C5 0.0354 -2.1028 1.1491 C.2 1 <0> 0.2140 7 C6 0.0225 -0.6919 1.1742 C.2 1 <0> -0.0697 8 N2 0.0512 -3.0042 2.1171 N.2 1 <0> -0.4464 9 C7 0.0642 -4.2364 1.5761 C.2 1 <0> 0.0101 10 C8 0.0563 -4.1002 0.2037 C.2 1 <0> 0.2653 11 N3 0.0647 -5.1327 -0.7344 N.pl3 1 <0> -0.8514 12 C9 0.0837 -5.5153 2.3239 C.ar 1 <0> 0.0413 13 C10 -0.5914 -6.6289 1.8239 C.ar 1 <0> -0.1359 14 C11 -0.5701 -7.8179 2.5235 C.ar 1 <0> -0.0830 15 C12 0.1188 -7.9082 3.7197 C.ar 1 <0> -0.1579 16 C13 0.7913 -6.8062 4.2226 C.ar 1 <0> 0.1054 17 C14 0.7817 -5.6117 3.5268 C.ar 1 <0> -0.1314 18 F1 1.4615 -6.9005 5.3918 F 1 <0> -0.1374 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0757 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0710 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0721 22 H4 -0.0059 -0.1562 -2.1502 H 1 <0> 0.1504 23 H5 0.0259 -2.5760 -2.1756 H 1 <0> 0.1577 24 H6 0.0243 -0.1635 2.1162 H 1 <0> 0.1513 25 H7 0.0574 -4.9268 -1.6823 H 1 <0> 0.3989 26 H8 0.0777 -6.0564 -0.4388 H 1 <0> 0.4190 27 H9 -1.1305 -6.5603 0.8905 H 1 <0> 0.1281 28 H10 -1.0928 -8.6801 2.1364 H 1 <0> 0.1365 29 H11 0.1322 -8.8410 4.2637 H 1 <0> 0.1367 30 H12 1.3096 -4.7540 3.9166 H 1 <0> 0.1407 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 2 6 2 3 1 7 3 4 2 8 3 22 1 9 4 5 1 10 4 23 1 11 5 10 1 12 5 6 1 13 6 7 1 14 6 8 2 15 7 24 1 16 8 9 1 17 9 10 2 18 9 12 1 19 10 11 1 20 11 25 1 21 11 26 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 27 1 26 14 15 ar 27 14 28 1 28 15 16 ar 29 15 29 1 30 16 17 ar 31 16 18 1 32 17 30 1 @MOLECULE ZINC34912499 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1346 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0188 3 C3 0.0058 -0.7026 -1.2187 C.2 1 <0> -0.1119 4 C4 0.0236 -2.0503 -1.2322 C.2 1 <0> 0.0813 5 N1 0.0382 -2.7588 -0.0607 N.pl3 1 <0> -0.3591 6 C5 0.0354 -2.1028 1.1491 C.cat 1 <0> 0.3236 7 C6 0.0225 -0.6919 1.1742 C.2 1 <0> -0.1369 8 N2 0.0512 -3.0042 2.1171 N.pl3 1 <0> -0.4765 9 C7 0.0642 -4.2364 1.5761 C.2 1 <0> 0.0336 10 C8 0.0563 -4.1002 0.2037 C.2 1 <0> 0.3313 11 N3 0.0647 -5.1327 -0.7344 N.pl3 1 <0> -0.8231 12 C9 0.0837 -5.5153 2.3239 C.ar 1 <0> -0.0181 13 C10 0.9526 -6.5371 1.9406 C.ar 1 <0> -0.1104 14 C11 0.9676 -7.7261 2.6403 C.ar 1 <0> -0.0750 15 C12 0.1228 -7.9076 3.7205 C.ar 1 <0> -0.1281 16 C13 -0.7432 -6.8974 4.1066 C.ar 1 <0> 0.1170 17 C14 -0.7621 -5.6997 3.4166 C.ar 1 <0> -0.1366 18 F1 -1.5664 -7.0811 5.1619 F 1 <0> -0.1254 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1005 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0917 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0897 22 H4 -0.0059 -0.1562 -2.1502 H 1 <0> 0.1819 23 H5 0.0259 -2.5760 -2.1756 H 1 <0> 0.1939 24 H6 0.0243 -0.1635 2.1162 H 1 <0> 0.1795 25 H7 0.0578 -4.9267 -1.6823 H 1 <0> 0.4189 26 H8 0.0773 -6.0564 -0.4388 H 1 <0> 0.4346 27 H9 1.6125 -6.3977 1.0971 H 1 <0> 0.1373 28 H10 1.6403 -8.5173 2.3436 H 1 <0> 0.1496 29 H11 0.1381 -8.8403 4.2647 H 1 <0> 0.1499 30 H12 -1.4340 -4.9106 3.7203 H 1 <0> 0.1403 31 H13 0.0535 -2.8081 3.0670 H 1 <0> 0.4625 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 2 6 2 3 1 7 3 4 2 8 3 22 1 9 4 5 1 10 4 23 1 11 5 10 1 12 5 6 1 13 6 7 1 14 6 8 2 15 7 24 1 16 8 9 1 17 8 31 1 18 9 10 2 19 9 12 1 20 10 11 1 21 11 25 1 22 11 26 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 27 1 27 14 15 ar 28 14 28 1 29 15 16 ar 30 15 29 1 31 16 17 ar 32 16 18 1 33 17 30 1