Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_pg1dtbclekustgk3m13vbucru7, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Warning: Cannot modify header information - headers already sent by (output started at /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php:109) in /domains/zinc12/htdocs/search/results.php on line 741
Warning: Cannot modify header information - headers already sent by (output started at /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php:109) in /domains/zinc12/htdocs/search/results.php on line 743
@MOLECULE
ZINC64512573
25 27 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0168 1.3894 0.0097 C.ar 1 <0> -0.0782
2 C2 1.1689 2.0938 0.0021 C.ar 1 <0> -0.1421
3 C3 2.3804 1.4162 -0.0131 C.ar 1 <0> 0.1195
4 C4 2.4023 0.0282 -0.0207 C.ar 1 <0> -0.1425
5 C5 1.2198 -0.6816 -0.0137 C.ar 1 <0> -0.0810
6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0573
7 C7 -1.2721 -0.7650 0.0106 C.2 1 <0> -0.1441
8 C8 -2.1415 -0.6907 1.1213 C.2 1 <0> 0.2069
9 N1 -3.2653 -1.3645 1.1237 N.2 1 <0> -0.4518
10 C9 -3.6120 -2.1323 0.0810 C.2 1 <0> 0.2886
11 C10 -4.7217 -2.9306 -0.1662 C.2 1 <0> -0.2417
12 C11 -4.5571 -3.5033 -1.4188 C.2 1 <0> 0.1280
13 N2 -3.4177 -3.0937 -1.9300 N.2 1 <0> -0.2986
14 N3 -2.7969 -2.2324 -1.0181 N.pl3 1 <0> -0.3055
15 C12 -1.6210 -1.5412 -1.0581 C.2 1 <0> 0.1820
16 Br1 -6.1910 -3.1902 0.9955 Br 1 <0> 0.0061
17 O1 3.5471 2.1129 -0.0209 O.3 1 <0> -0.4988
18 H1 -0.9590 1.9171 0.0260 H 1 <0> 0.1325
19 H2 1.1549 3.1737 0.0077 H 1 <0> 0.1355
20 H3 3.3463 -0.4963 -0.0326 H 1 <0> 0.1349
21 H4 1.2375 -1.7615 -0.0204 H 1 <0> 0.1305
22 H5 -1.8792 -0.0774 1.9707 H 1 <0> 0.1871
23 H6 -5.2527 -4.1774 -1.8965 H 1 <0> 0.2086
24 H7 -0.9738 -1.6100 -1.9201 H 1 <0> 0.1858
25 H8 3.8933 2.3101 0.8602 H 1 <0> 0.3957
@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 17 1
8 4 5 ar
9 4 20 1
10 5 6 ar
11 5 21 1
12 6 7 1
13 7 15 2
14 7 8 1
15 8 9 2
16 8 22 1
17 9 10 1
18 10 14 1
19 10 11 2
20 11 12 1
21 11 16 1
22 12 13 2
23 12 23 1
24 13 14 1
25 14 15 1
26 15 24 1
27 17 25 1
@MOLECULE
ZINC03814434
62 69 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.1295 1.5952 -0.2973 C.3 1 <0> -0.1687
2 C2 -0.0862 0.0696 -0.1900 C.3 1 <0> 0.3342
3 C3 0.5692 -0.4501 -1.4637 C.3 1 <0> 0.0405
4 H1 1.4796 0.1159 -1.6612 H 1 <0> 0.1372
5 C4 0.9167 -1.9328 -1.2889 C.3 1 <0> -0.0061
6 H2 1.3963 -2.3075 -2.1932 H 1 <0> 0.1555
7 C5 1.8785 -2.0596 -0.1021 C.3 1 <0> -0.1827
8 C6 1.2061 -1.5198 1.1541 C.3 1 <0> 0.2999
9 H3 1.9797 -1.4243 1.9161 H 1 <0> 0.1550
10 O1 0.6555 -0.2442 0.9666 O.3 1 <0> -0.3234
11 N1 0.2189 -2.4746 1.6600 N.pl3 1 <0> -0.5366
12 C7 0.4705 -3.5508 2.4739 C.ar 1 <0> 0.1469
13 C8 1.6649 -4.0152 3.0240 C.ar 1 <0> -0.1522
14 C9 1.5948 -5.1456 3.8201 C.ar 1 <0> -0.0582
15 C10 0.4006 -5.7997 4.0696 C.ar 1 <0> -0.1457
16 C11 -0.7984 -5.3597 3.5358 C.ar 1 <0> -0.0280
17 C12 -0.7487 -4.2198 2.7307 C.ar 1 <0> -0.1131
18 C13 -1.7893 -3.4830 2.0197 C.ar 1 <0> 0.0276
19 C14 -1.1442 -2.4197 1.3841 C.ar 1 <0> 0.0376
20 C15 -1.8806 -1.5095 0.6175 C.ar 1 <0> 0.0894
21 N2 -1.4718 -0.3951 -0.1095 N.pl3 1 <0> -0.5183
22 C16 -2.5611 0.1913 -0.7090 C.ar 1 <0> 0.1618
23 C17 -2.6521 1.3277 -1.5118 C.ar 1 <0> -0.1305
24 C18 -3.9109 1.6745 -1.9733 C.ar 1 <0> -0.0737
25 C19 -5.0393 0.9368 -1.6616 C.ar 1 <0> -0.1358
26 C20 -4.9745 -0.1955 -0.8662 C.ar 1 <0> -0.0503
27 C21 -3.7147 -0.5596 -0.3919 C.ar 1 <0> -0.1042
28 C22 -3.2693 -1.6660 0.4845 C.ar 1 <0> -0.0360
29 C23 -3.9084 -2.7313 1.1102 C.ar 1 <0> -0.0288
30 C24 -3.1873 -3.6421 1.8754 C.ar 1 <0> -0.1255
31 C25 -4.1221 -4.6480 2.4030 C.2 1 <0> 0.5632
32 O2 -3.8062 -5.5851 3.1110 O.2 1 <0> -0.5106
33 N3 -5.3744 -4.3851 1.9926 N.am 1 <0> -0.7162
34 C26 -5.3495 -3.1771 1.1601 C.3 1 <0> 0.1358
35 N4 -0.3067 -2.7008 -1.0216 N.4 1 <0> -0.5252
36 C27 0.0145 -4.1336 -0.9773 C.3 1 <0> -0.0497
37 O3 -0.3340 -0.2979 -2.5607 O.3 1 <0> -0.3614
38 C28 0.3101 -0.0933 -3.8198 C.3 1 <0> 0.0162
39 H4 0.8261 2.0094 0.0240 H 1 <0> 0.0984
40 H5 -0.3202 1.8814 -1.3317 H 1 <0> 0.1036
41 H6 -0.9255 1.9818 0.3392 H 1 <0> 0.0921
42 H7 2.1370 -3.1081 0.0458 H 1 <0> 0.1233
43 H8 2.7835 -1.4869 -0.3048 H 1 <0> 0.1455
44 H9 2.6036 -3.5149 2.8368 H 1 <0> 0.1365
45 H10 2.5026 -5.5304 4.2610 H 1 <0> 0.1359
46 H11 0.4045 -6.6780 4.6980 H 1 <0> 0.1352
47 H12 -1.7278 -5.8736 3.7323 H 1 <0> 0.1600
48 H13 -1.7792 1.9122 -1.7624 H 1 <0> 0.1440
49 H14 -4.0153 2.5500 -2.5970 H 1 <0> 0.1336
50 H15 -5.9967 1.2527 -2.0488 H 1 <0> 0.1332
51 H16 -5.8575 -0.7687 -0.6249 H 1 <0> 0.1415
52 H17 -6.1628 -4.9065 2.2103 H 1 <0> 0.4348
53 H18 -5.9671 -2.3994 1.6094 H 1 <0> 0.1115
54 H19 -5.7060 -3.4063 0.1559 H 1 <0> 0.1103
55 H20 -0.6958 -2.4158 -0.1353 H 1 <0> 0.4186
56 H21 0.4349 -4.4415 -1.9347 H 1 <0> 0.1256
57 H22 0.7403 -4.3189 -0.1854 H 1 <0> 0.1191
58 H23 -0.8932 -4.7035 -0.7789 H 1 <0> 0.1256
59 H24 0.9168 0.8112 -3.7748 H 1 <0> 0.0633
60 H25 0.9482 -0.9479 -4.0446 H 1 <0> 0.0514
61 H26 -0.4433 0.0130 -4.6003 H 1 <0> 0.1100
62 H27 -0.9785 -2.5293 -1.7546 H 1 <0> 0.4274
@BOND
1 1 2 1
2 1 39 1
3 1 40 1
4 1 41 1
5 2 10 1
6 2 21 1
7 2 3 1
8 3 4 1
9 3 5 1
10 3 37 1
11 5 6 1
12 5 7 1
13 5 35 1
14 7 8 1
15 7 42 1
16 7 43 1
17 8 9 1
18 8 10 1
19 8 11 1
20 11 19 1
21 11 12 1
22 12 17 ar
23 12 13 ar
24 13 14 ar
25 13 44 1
26 14 15 ar
27 14 45 1
28 15 16 ar
29 15 46 1
30 16 17 ar
31 16 47 1
32 17 18 1
33 18 30 ar
34 18 19 ar
35 19 20 ar
36 20 28 ar
37 20 21 1
38 21 22 1
39 22 27 ar
40 22 23 ar
41 23 24 ar
42 23 48 1
43 24 25 ar
44 24 49 1
45 25 26 ar
46 25 50 1
47 26 27 ar
48 26 51 1
49 27 28 1
50 28 29 ar
51 29 34 1
52 29 30 ar
53 30 31 1
54 31 32 2
55 31 33 am
56 33 34 1
57 33 52 1
58 34 53 1
59 34 54 1
60 35 36 1
61 35 55 1
62 35 62 1
63 36 56 1
64 36 57 1
65 36 58 1
66 37 38 1
67 38 59 1
68 38 60 1
69 38 61 1
@MOLECULE
ZINC03938688
39 41 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 -0.0095 1.3826 0.0704 C.ar 1 <0> -0.0343
2 C2 0.5587 1.0580 -1.1482 C.ar 1 <0> -0.1609
3 C3 1.7655 0.3862 -1.1955 C.ar 1 <0> 0.1753
4 C4 2.4129 0.0342 -0.0053 C.ar 1 <0> -0.1954
5 C5 1.8304 0.3669 1.2233 C.ar 1 <0> 0.1741
6 C6 0.6231 1.0388 1.2514 C.ar 1 <0> -0.1610
7 F1 2.4463 0.0317 2.3781 F 1 <0> -0.1212
8 C7 3.6999 -0.6827 -0.0456 C.2 1 <0> 0.6210
9 O1 4.7383 -0.0615 -0.1600 O.2 1 <0> -0.4669
10 N1 3.7255 -2.0272 0.0446 N.am 1 <0> -0.3962
11 C8 4.8314 -2.8210 0.1249 C.2 1 <0> 0.5948
12 N2 4.4249 -4.0694 0.1979 N.2 1 <0> -0.5873
13 C9 3.0869 -4.1118 0.1675 C.2 1 <0> 0.5191
14 N3 2.6183 -2.8904 0.0808 N.2 1 <0> -0.3480
15 N4 2.3148 -5.2702 0.2247 N.pl3 1 <0> -0.6226
16 C10 2.9267 -6.5079 0.4407 C.ar 1 <0> 0.2365
17 C11 4.1432 -6.5760 1.1080 C.ar 1 <0> -0.1584
18 C12 4.7450 -7.8008 1.3202 C.ar 1 <0> 0.0098
19 C13 4.1379 -8.9586 0.8692 C.ar 1 <0> -0.7033
20 C14 2.9269 -8.8944 0.2046 C.ar 1 <0> 0.0112
21 C15 2.3170 -7.6734 -0.0063 C.ar 1 <0> -0.1777
22 S1 4.9094 -10.5191 1.1415 S.o2 1 <0> 2.7034
23 O2 4.4084 -11.3993 0.1448 O.2 1 <0> -0.9656
24 O3 6.2977 -10.2630 1.3036 O.2 1 <0> -0.9650
25 N5 4.3605 -11.0895 2.5960 N.pl3 1 <0> -1.2510
26 N6 6.1422 -2.3912 0.1281 N.pl3 1 <0> -0.7911
27 F2 2.3185 0.0697 -2.3868 F 1 <0> -0.1201
28 H1 -0.9506 1.9116 0.0998 H 1 <0> 0.1546
29 H2 0.0576 1.3300 -2.0654 H 1 <0> 0.1549
30 H3 0.1721 1.2963 2.1984 H 1 <0> 0.1546
31 H4 1.3525 -5.2176 0.1147 H 1 <0> 0.4325
32 H5 4.6180 -5.6722 1.4601 H 1 <0> 0.1556
33 H6 5.6909 -7.8544 1.8385 H 1 <0> 0.1456
34 H7 2.4556 -9.8005 -0.1466 H 1 <0> 0.1475
35 H8 1.3691 -7.6243 -0.5215 H 1 <0> 0.1387
36 H9 3.7284 -10.5673 3.1145 H 1 <0> 0.4165
37 H10 4.6709 -11.9458 2.9296 H 1 <0> 0.4206
38 H11 6.3422 -1.4439 0.0694 H 1 <0> 0.4292
39 H12 6.8640 -3.0364 0.1890 H 1 <0> 0.4303
@BOND
1 1 6 ar
2 1 2 ar
3 1 28 1
4 2 3 ar
5 2 29 1
6 3 4 ar
7 3 27 1
8 4 5 ar
9 4 8 1
10 5 6 ar
11 5 7 1
12 6 30 1
13 8 9 2
14 8 10 am
15 10 14 1
16 10 11 1
17 11 12 2
18 11 26 1
19 12 13 1
20 13 14 2
21 13 15 1
22 15 16 1
23 15 31 1
24 16 21 ar
25 16 17 ar
26 17 18 ar
27 17 32 1
28 18 19 ar
29 18 33 1
30 19 20 ar
31 19 22 1
32 20 21 ar
33 20 34 1
34 21 35 1
35 22 23 2
36 22 24 2
37 22 25 1
38 25 36 1
39 25 37 1
40 26 38 1
41 26 39 1
@MOLECULE
ZINC13819807
54 58 0 0 0
SMALL
USER_CHARGES
6-[4-(2-morpholinoethoxy)phenyl]-3-phenyl-pyrazolo[1,5-a]pyrimidine
@ATOM
1 C1 0.3307 4.3068 0.5196 C.ar 1 <0> -0.1227
2 C2 1.5006 3.5785 0.3981 C.ar 1 <0> -0.1187
3 C3 1.4543 2.2020 0.3155 C.ar 1 <0> -0.1112
4 C4 0.2246 1.5449 0.3544 C.ar 1 <0> 0.0038
5 C5 -0.9518 2.2850 0.4713 C.ar 1 <0> -0.0969
6 C6 -0.8921 3.6608 0.5592 C.ar 1 <0> -0.1182
7 C7 0.1678 0.0673 0.2657 C.2 1 <0> -0.1921
8 C8 0.8024 -0.7316 -0.6914 C.2 1 <0> 0.1083
9 N1 0.5215 -1.9889 -0.4476 N.2 1 <0> -0.3072
10 N2 -0.3074 -2.0664 0.6772 N.pl3 1 <0> -0.3055
11 C9 -0.5264 -0.7909 1.1282 C.2 1 <0> 0.2645
12 N3 -1.2955 -0.5641 2.1984 N.2 1 <0> -0.4483
13 C10 -1.8538 -1.5549 2.8517 C.2 1 <0> 0.1893
14 C11 -1.6517 -2.8858 2.4266 C.2 1 <0> -0.1310
15 C12 -0.8705 -3.1236 1.3305 C.2 1 <0> 0.1611
16 C13 -2.2791 -4.0126 3.1609 C.ar 1 <0> -0.0771
17 C14 -2.0789 -5.3232 2.7317 C.ar 1 <0> -0.0685
18 C15 -2.6594 -6.3687 3.4190 C.ar 1 <0> -0.2051
19 C16 -3.4505 -6.1158 4.5312 C.ar 1 <0> 0.1438
20 C17 -3.6564 -4.8109 4.9577 C.ar 1 <0> -0.1438
21 C18 -3.0742 -3.7617 4.2776 C.ar 1 <0> -0.0627
22 O1 -4.0251 -7.1475 5.2036 O.3 1 <0> -0.2940
23 C19 -3.7715 -8.4646 4.7104 C.3 1 <0> 0.0627
24 C20 -4.4959 -9.4864 5.5890 C.3 1 <0> 0.0523
25 N4 -5.9474 -9.2986 5.4635 N.3 1 <0> -0.5304
26 C21 -6.6579 -9.9128 6.5946 C.3 1 <0> 0.0173
27 C22 -8.1584 -9.6426 6.4550 C.3 1 <0> 0.0610
28 O2 -8.6125 -10.1427 5.1945 O.3 1 <0> -0.3845
29 C23 -7.9422 -9.5654 4.0708 C.3 1 <0> 0.0619
30 C24 -6.4395 -9.8348 4.1861 C.3 1 <0> 0.0130
31 H1 0.3720 5.3841 0.5843 H 1 <0> 0.1207
32 H2 2.4522 4.0884 0.3681 H 1 <0> 0.1225
33 H3 2.3683 1.6344 0.2214 H 1 <0> 0.1211
34 H4 -1.9072 1.7821 0.4974 H 1 <0> 0.1185
35 H5 -1.8020 4.2347 0.6546 H 1 <0> 0.1219
36 H6 1.4224 -0.3716 -1.4991 H 1 <0> 0.2022
37 H7 -2.4686 -1.3523 3.7162 H 1 <0> 0.1832
38 H8 -0.7018 -4.1333 0.9864 H 1 <0> 0.1806
39 H9 -1.4669 -5.5204 1.8640 H 1 <0> 0.1262
40 H10 -2.5010 -7.3850 3.0894 H 1 <0> 0.1313
41 H11 -4.2727 -4.6171 5.8232 H 1 <0> 0.1379
42 H12 -3.2347 -2.7467 4.6098 H 1 <0> 0.1359
43 H13 -4.1373 -8.5456 3.6762 H 1 <0> 0.0651
44 H14 -2.6897 -8.6628 4.7333 H 1 <0> 0.0700
45 H15 -4.2284 -10.5032 5.2655 H 1 <0> 0.0630
46 H16 -4.1973 -9.3450 6.6382 H 1 <0> 0.0902
47 H17 -6.4772 -10.9979 6.5954 H 1 <0> 0.0440
48 H18 -6.2914 -9.4793 7.5368 H 1 <0> 0.0898
49 H19 -8.6992 -10.1481 7.2686 H 1 <0> 0.1008
50 H20 -8.3426 -8.5595 6.5098 H 1 <0> 0.0622
51 H21 -8.3272 -10.0149 3.1436 H 1 <0> 0.1000
52 H22 -8.1220 -8.4803 4.0544 H 1 <0> 0.0617
53 H23 -5.9121 -9.3439 3.3549 H 1 <0> 0.0854
54 H24 -6.2553 -10.9186 4.1481 H 1 <0> 0.0450
@BOND
1 1 6 ar
2 1 2 ar
3 1 31 1
4 2 3 ar
5 2 32 1
6 3 4 ar
7 3 33 1
8 4 5 ar
9 4 7 1
10 5 6 ar
11 5 34 1
12 6 35 1
13 7 11 2
14 7 8 1
15 8 9 2
16 8 36 1
17 9 10 1
18 10 15 1
19 10 11 1
20 11 12 1
21 12 13 2
22 13 14 1
23 13 37 1
24 14 15 2
25 14 16 1
26 15 38 1
27 16 21 ar
28 16 17 ar
29 17 18 ar
30 17 39 1
31 18 19 ar
32 18 40 1
33 19 20 ar
34 19 22 1
35 20 21 ar
36 20 41 1
37 21 42 1
38 22 23 1
39 23 24 1
40 23 43 1
41 23 44 1
42 24 25 1
43 24 45 1
44 24 46 1
45 25 30 1
46 25 26 1
47 26 27 1
48 26 47 1
49 26 48 1
50 27 28 1
51 27 49 1
52 27 50 1
53 28 29 1
54 29 30 1
55 29 51 1
56 29 52 1
57 30 53 1
58 30 54 1
@MOLECULE
ZINC13829435
56 60 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.0439 1.0576 0.0477 C.ar 1 <0> -0.0548
2 C2 1.1881 1.8266 0.0060 C.ar 1 <0> -0.1369
3 C3 2.4358 1.2185 0.0265 C.ar 1 <0> 0.1234
4 C4 2.5359 -0.1647 0.0896 C.ar 1 <0> -0.1995
5 C5 1.3952 -0.9388 0.1320 C.ar 1 <0> -0.0580
6 C6 0.1412 -0.3312 0.1110 C.ar 1 <0> -0.0592
7 C7 -1.0881 -1.1614 0.1566 C.2 1 <0> -0.1585
8 C8 -1.9646 -1.0805 1.2597 C.2 1 <0> 0.1980
9 N1 -3.0493 -1.8176 1.2926 N.2 1 <0> -0.4493
10 C9 -3.3451 -2.6531 0.2919 C.2 1 <0> 0.2732
11 C10 -4.4158 -3.5333 0.0816 C.2 1 <0> -0.1957
12 C11 -4.2010 -4.1587 -1.1524 C.2 1 <0> 0.1200
13 N2 -3.0857 -3.7040 -1.6687 N.2 1 <0> -0.3012
14 N3 -2.5231 -2.7639 -0.7981 N.pl3 1 <0> -0.3101
15 C12 -1.3888 -2.0101 -0.8722 C.2 1 <0> 0.1869
16 C13 -5.5586 -3.7596 0.9936 C.ar 1 <0> 0.0464
17 C14 -5.3530 -4.0194 2.3539 C.ar 1 <0> -0.1527
18 C15 -6.4462 -4.2244 3.1677 C.ar 1 <0> 0.1023
19 N4 -7.6722 -4.1787 2.6803 N.ar 1 <0> -0.4876
20 C16 -7.9103 -3.9369 1.4045 C.ar 1 <0> 0.1030
21 C17 -6.8758 -3.7142 0.5214 C.ar 1 <0> -0.1653
22 O1 3.5614 1.9786 -0.0156 O.3 1 <0> -0.3268
23 C18 4.8121 1.2877 0.0088 C.3 1 <0> 0.0248
24 C19 5.9562 2.3021 -0.0452 C.3 1 <0> -0.0012
25 N5 5.9224 3.1430 1.1588 N.4 1 <0> -0.3842
26 C20 6.9194 4.2131 1.0347 C.3 1 <0> -0.0070
27 C21 6.8328 5.1395 2.2495 C.3 1 <0> -0.1467
28 C22 7.1050 4.3311 3.5214 C.3 1 <0> -0.1393
29 C23 6.1060 3.1732 3.6021 C.3 1 <0> -0.1454
30 C24 6.2195 2.3197 2.3372 C.3 1 <0> -0.0130
31 H1 -0.9266 1.5314 0.0358 H 1 <0> 0.1407
32 H2 1.1133 2.9028 -0.0431 H 1 <0> 0.1389
33 H3 3.5080 -0.6350 0.1051 H 1 <0> 0.1321
34 H4 1.4737 -2.0148 0.1807 H 1 <0> 0.1339
35 H5 -1.7420 -0.4114 2.0777 H 1 <0> 0.1828
36 H6 -4.8483 -4.8956 -1.6046 H 1 <0> 0.2069
37 H7 -0.7356 -2.0858 -1.7289 H 1 <0> 0.1821
38 H8 -4.3527 -4.0590 2.7593 H 1 <0> 0.1304
39 H9 -6.2979 -4.4255 4.2184 H 1 <0> 0.1563
40 H10 -8.9296 -3.9091 1.0488 H 1 <0> 0.1580
41 H11 -7.0781 -3.5120 -0.5201 H 1 <0> 0.1350
42 H12 4.8870 0.7041 0.9263 H 1 <0> 0.0878
43 H13 4.8761 0.6217 -0.8517 H 1 <0> 0.1106
44 H14 6.9084 1.7737 -0.0928 H 1 <0> 0.1496
45 H15 5.8443 2.9293 -0.9297 H 1 <0> 0.1430
46 H16 7.9164 3.7758 0.9820 H 1 <0> 0.1293
47 H17 6.7263 4.7855 0.1274 H 1 <0> 0.1312
48 H18 7.5751 5.9323 2.1563 H 1 <0> 0.1133
49 H19 5.8362 5.5775 2.3030 H 1 <0> 0.0881
50 H20 8.1202 3.9352 3.4914 H 1 <0> 0.0821
51 H21 6.9890 4.9742 4.3938 H 1 <0> 0.0950
52 H22 6.3287 2.5606 4.4758 H 1 <0> 0.1125
53 H23 5.0943 3.5705 3.6837 H 1 <0> 0.0881
54 H24 5.5097 1.4943 2.3915 H 1 <0> 0.1271
55 H25 7.2315 1.9228 2.2568 H 1 <0> 0.1303
56 H26 5.0048 3.5508 1.2574 H 1 <0> 0.4293
@BOND
1 1 6 ar
2 1 2 ar
3 1 31 1
4 2 3 ar
5 2 32 1
6 3 4 ar
7 3 22 1
8 4 5 ar
9 4 33 1
10 5 6 ar
11 5 34 1
12 6 7 1
13 7 15 2
14 7 8 1
15 8 9 2
16 8 35 1
17 9 10 1
18 10 14 1
19 10 11 2
20 11 12 1
21 11 16 1
22 12 13 2
23 12 36 1
24 13 14 1
25 14 15 1
26 15 37 1
27 16 21 ar
28 16 17 ar
29 17 18 ar
30 17 38 1
31 18 19 ar
32 18 39 1
33 19 20 ar
34 20 21 ar
35 20 40 1
36 21 41 1
37 22 23 1
38 23 24 1
39 23 42 1
40 23 43 1
41 24 25 1
42 24 44 1
43 24 45 1
44 25 30 1
45 25 26 1
46 25 56 1
47 26 27 1
48 26 46 1
49 26 47 1
50 27 28 1
51 27 48 1
52 27 49 1
53 28 29 1
54 28 50 1
55 28 51 1
56 29 30 1
57 29 52 1
58 29 53 1
59 30 54 1
60 30 55 1
@MOLECULE
ZINC03816310
51 55 0 0 0
SMALL
USER_CHARGES
4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-3H-benzoimidazol-2-yl]-1H-quinolin-2-one
@ATOM
1 C1 -4.4670 0.8494 3.0633 C.3 1 <0> -0.0407
2 C2 -3.3790 0.9463 0.9019 C.3 1 <0> 0.0019
3 C3 -3.5151 1.4789 -0.5264 C.3 1 <0> 0.0203
4 N1 -3.5799 2.9467 -0.4951 N.pl3 1 <0> -0.4822
5 C4 -4.7239 3.4034 0.3063 C.3 1 <0> 0.0231
6 C5 -4.5878 2.8708 1.7347 C.3 1 <0> 0.0021
7 C6 -3.6324 3.4738 -1.7895 C.ar 1 <0> 0.0898
8 C7 -3.6187 2.6172 -2.8884 C.ar 1 <0> -0.1658
9 C8 -3.6694 3.1157 -4.1588 C.ar 1 <0> -0.0428
10 C9 -3.7362 4.4973 -4.3655 C.ar 1 <0> 0.0571
11 C10 -3.7506 5.3641 -3.2589 C.ar 1 <0> 0.0655
12 C11 -3.7036 4.8454 -1.9734 C.ar 1 <0> -0.1134
13 N2 -3.8198 6.6467 -3.7722 N.pl3 1 <0> -0.5851
14 H1 -3.8464 7.4962 -3.2453 H 1 <0> 0.4436
15 C12 -3.8451 6.5353 -5.1390 C.2 1 <0> 0.4046
16 N3 -3.7957 5.2687 -5.4809 N.2 1 <0> -0.5294
17 C13 -3.9164 7.6652 -6.0804 C.2 1 <0> -0.3025
18 C14 -4.0559 7.4305 -7.4504 C.2 1 <0> 0.3760
19 C15 -4.1228 8.5898 -8.3476 C.ar 1 <0> -0.1878
20 C16 -4.0447 9.8830 -7.7997 C.ar 1 <0> 0.2450
21 C17 -4.1078 10.9864 -8.6429 C.ar 1 <0> -0.1734
22 C18 -4.2458 10.8081 -10.0035 C.ar 1 <0> -0.0185
23 C19 -4.3231 9.5350 -10.5468 C.ar 1 <0> -0.1801
24 C20 -4.2628 8.4239 -9.7304 C.ar 1 <0> 0.1680
25 F1 -4.3388 7.1843 -10.2623 F 1 <0> -0.1206
26 N4 -3.9076 10.0470 -6.4354 N.am 1 <0> -0.6368
27 H2 -3.8498 10.9715 -6.0585 H 1 <0> 0.4300
28 C21 -3.8500 8.9949 -5.6023 C.2 1 <0> 0.5826
29 O1 -3.7334 9.1908 -4.4050 O.2 1 <0> -0.5600
30 N5 -4.1288 6.1500 -7.9440 N.pl3 1 <0> -0.8025
31 H3 -3.5472 1.1734 3.5502 H 1 <0> 0.1241
32 H4 -5.3249 1.2032 3.6351 H 1 <0> 0.1225
33 H5 -4.4877 -0.2393 3.0134 H 1 <0> 0.1228
34 H6 -3.3598 -0.1434 0.8835 H 1 <0> 0.1376
35 H7 -2.4541 1.3189 1.3424 H 1 <0> 0.1399
36 H8 -2.6529 1.1655 -1.1151 H 1 <0> 0.1307
37 H9 -4.4260 1.0841 -0.9765 H 1 <0> 0.0717
38 H10 -4.7431 4.4931 0.3248 H 1 <0> 0.1261
39 H11 -5.6486 3.0309 -0.1345 H 1 <0> 0.0691
40 H12 -3.6769 3.2656 2.1847 H 1 <0> 0.1400
41 H13 -5.4498 3.1846 2.3235 H 1 <0> 0.1367
42 H14 -3.5672 1.5496 -2.7341 H 1 <0> 0.1314
43 H15 -3.6582 2.4431 -5.0037 H 1 <0> 0.1346
44 H16 -3.7183 5.5073 -1.1202 H 1 <0> 0.1268
45 H17 -4.0491 11.9836 -8.2323 H 1 <0> 0.1496
46 H18 -4.2944 11.6697 -10.6529 H 1 <0> 0.1516
47 H19 -4.4307 9.4121 -11.6144 H 1 <0> 0.1515
48 H20 -4.3218 5.4103 -7.3468 H 1 <0> 0.4285
49 H21 -3.9874 5.9859 -8.8895 H 1 <0> 0.4092
50 N6 -4.5458 1.3938 1.6909 N.4 1 <0> -0.3998
51 H22 -5.4033 1.0486 1.2438 H 1 <0> 0.4274
@BOND
1 1 31 1
2 1 32 1
3 1 33 1
4 1 50 1
5 2 3 1
6 2 34 1
7 2 35 1
8 2 50 1
9 3 4 1
10 3 36 1
11 3 37 1
12 4 5 1
13 4 7 1
14 5 6 1
15 5 38 1
16 5 39 1
17 6 40 1
18 6 41 1
19 6 50 1
20 7 12 ar
21 7 8 ar
22 8 9 ar
23 8 42 1
24 9 10 ar
25 9 43 1
26 10 16 1
27 10 11 ar
28 11 12 ar
29 11 13 1
30 12 44 1
31 13 14 1
32 13 15 1
33 15 16 2
34 15 17 1
35 17 28 1
36 17 18 2
37 18 19 1
38 18 30 1
39 19 24 ar
40 19 20 ar
41 20 21 ar
42 20 26 1
43 21 22 ar
44 21 45 1
45 22 23 ar
46 22 46 1
47 23 24 ar
48 23 47 1
49 24 25 1
50 26 27 1
51 26 28 am
52 28 29 2
53 30 48 1
54 30 49 1
55 50 51 1
@MOLECULE
ZINC03964325
57 59 0 0 0
SMALL
USER_CHARGES
@ATOM
1 C1 0.1489 2.0884 0.1150 C.3 1 <0> -0.1876
2 C2 0.1348 0.5603 0.1888 C.3 1 <0> -0.0191
3 N1 -1.2520 0.0881 0.2979 N.4 1 <0> -0.3822
4 C3 -1.9779 0.4111 -0.9377 C.3 1 <0> -0.0142
5 C4 -3.4549 0.0484 -0.7712 C.3 1 <0> -0.1895
6 C5 -1.2593 -1.3663 0.5041 C.3 1 <0> -0.0265
7 C6 -0.6131 -1.6936 1.8518 C.3 1 <0> 0.0952
8 N2 -0.6203 -3.1440 2.0575 N.am 1 <0> -0.7289
9 C7 -0.0988 -3.6675 3.1846 C.2 1 <0> 0.6111
10 O1 0.3779 -2.9358 4.0309 O.2 1 <0> -0.5184
11 C8 -0.1061 -5.1270 3.3915 C.2 1 <0> -0.2420
12 C9 0.9071 -6.0320 3.0089 C.2 1 <0> -0.0577
13 C10 0.4868 -7.2892 3.3960 C.2 1 <0> -0.0075
14 N3 -0.7476 -7.1595 3.9982 N.pl3 1 <0> -0.4910
15 H1 -1.2731 -7.8879 4.3645 H 1 <0> 0.4270
16 C11 -1.1044 -5.8642 4.0022 C.2 1 <0> 0.1158
17 C12 -2.3825 -5.3072 4.5743 C.3 1 <0> -0.0999
18 C13 1.1957 -8.4957 3.2079 C.2 1 <0> 0.0729
19 C14 0.5100 -9.6674 2.9570 C.2 1 <0> -0.1889
20 C15 1.0648 -11.0377 2.8871 C.ar 1 <0> -0.0736
21 C16 2.3472 -11.5557 3.0375 C.ar 1 <0> -0.1000
22 C17 2.5553 -12.9162 2.9116 C.ar 1 <0> 0.0861
23 C18 1.4888 -13.7593 2.6366 C.ar 1 <0> -0.1139
24 C19 0.2139 -13.2531 2.4856 C.ar 1 <0> -0.1021
25 C20 -0.0144 -11.8871 2.6092 C.ar 1 <0> 0.1282
26 N4 -1.1765 -11.1301 2.5069 N.am 1 <0> -0.6466
27 C21 -0.9294 -9.8245 2.7079 C.2 1 <0> 0.5595
28 O2 -1.7538 -8.9280 2.6842 O.2 1 <0> -0.5156
29 F1 3.7984 -13.4252 3.0561 F 1 <0> -0.1318
30 C22 2.1990 -5.6919 2.3116 C.3 1 <0> -0.0931
31 H2 1.1793 2.4435 0.1331 H 1 <0> 0.1076
32 H3 -0.3308 2.4121 -0.8087 H 1 <0> 0.0811
33 H4 -0.3916 2.4984 0.9682 H 1 <0> 0.0809
34 H5 0.5888 0.1488 -0.7126 H 1 <0> 0.1317
35 H6 0.6996 0.2334 1.0619 H 1 <0> 0.1337
36 H7 -1.8867 1.4775 -1.1444 H 1 <0> 0.1351
37 H8 -1.5554 -0.1571 -1.7664 H 1 <0> 0.1307
38 H9 -3.5537 -1.0316 -0.6617 H 1 <0> 0.0802
39 H10 -3.8523 0.5414 0.1160 H 1 <0> 0.0808
40 H11 -4.0109 0.3769 -1.6492 H 1 <0> 0.1074
41 H12 -2.2871 -1.7292 0.4963 H 1 <0> 0.1397
42 H13 -0.6973 -1.8494 -0.2952 H 1 <0> 0.1376
43 H14 0.4147 -1.3306 1.8596 H 1 <0> 0.0893
44 H15 -1.1751 -1.2105 2.6511 H 1 <0> 0.0890
45 H16 -1.0005 -3.7277 1.3824 H 1 <0> 0.4099
46 H17 -3.1529 -5.3000 3.8032 H 1 <0> 0.0840
47 H18 -2.7087 -5.9289 5.4080 H 1 <0> 0.0782
48 H19 -2.2103 -4.2898 4.9254 H 1 <0> 0.0840
49 H20 2.2744 -8.5020 3.2604 H 1 <0> 0.1589
50 H21 3.1765 -10.8977 3.2512 H 1 <0> 0.1436
51 H22 1.6578 -14.8215 2.5394 H 1 <0> 0.1485
52 H23 -0.6084 -13.9196 2.2712 H 1 <0> 0.1415
53 H24 -2.0541 -11.4980 2.3189 H 1 <0> 0.4217
54 H25 2.9686 -5.4822 3.0545 H 1 <0> 0.0785
55 H26 2.5107 -6.5337 1.6932 H 1 <0> 0.0726
56 H27 2.0522 -4.8138 1.6827 H 1 <0> 0.0634
57 H28 -1.7009 0.5410 1.0799 H 1 <0> 0.4247
@BOND
1 1 2 1
2 1 31 1
3 1 32 1
4 1 33 1
5 2 3 1
6 2 34 1
7 2 35 1
8 3 4 1
9 3 6 1
10 3 57 1
11 4 5 1
12 4 36 1
13 4 37 1
14 5 38 1
15 5 39 1
16 5 40 1
17 6 7 1
18 6 41 1
19 6 42 1
20 7 8 1
21 7 43 1
22 7 44 1
23 8 9 am
24 8 45 1
25 9 10 2
26 9 11 1
27 11 16 2
28 11 12 1
29 12 13 2
30 12 30 1
31 13 14 1
32 13 18 1
33 14 15 1
34 14 16 1
35 16 17 1
36 17 46 1
37 17 47 1
38 17 48 1
39 18 19 2
40 18 49 1
41 19 27 1
42 19 20 1
43 20 25 ar
44 20 21 ar
45 21 22 ar
46 21 50 1
47 22 23 ar
48 22 29 1
49 23 24 ar
50 23 51 1
51 24 25 ar
52 24 52 1
53 25 26 1
54 26 27 am
55 26 53 1
56 27 28 2
57 30 54 1
58 30 55 1
59 30 56 1
@MOLECULE
ZINC03820040
62 66 0 0 0
SMALL
USER_CHARGES
N-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-2H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
@ATOM
1 C1 1.8035 -7.6837 0.5070 C.3 1 <0> -0.0779
2 C2 2.3685 -6.3674 0.0389 C.2 1 <0> 0.0949
3 C3 1.9325 -5.1020 0.4407 C.2 1 <0> -0.2905
4 C4 2.6904 -4.1743 -0.2066 C.2 1 <0> 0.3252
5 N1 3.5799 -4.8447 -0.9836 N.pl3 1 <0> -0.4853
6 H1 4.2729 -4.4328 -1.5753 H 1 <0> 0.4473
7 N2 3.3537 -6.2159 -0.8085 N.2 1 <0> -0.2711
8 N3 2.5778 -2.7905 -0.0888 N.pl3 1 <0> -0.6296
9 C5 1.3376 -2.2123 0.1391 C.ar 1 <0> 0.4706
10 C6 0.1755 -2.9717 0.0343 C.ar 1 <0> -0.2983
11 C7 -1.0466 -2.3490 0.2714 C.ar 1 <0> 0.3791
12 N4 -1.0643 -1.0564 0.5886 N.ar 1 <0> -0.5664
13 C8 0.0620 -0.3646 0.6795 C.ar 1 <0> 0.3511
14 N5 1.2425 -0.9231 0.4557 N.ar 1 <0> -0.5606
15 S1 -0.0125 1.3444 1.1018 S.3 1 <0> 0.1303
16 C9 1.7078 1.7032 1.2298 C.ar 1 <0> -0.1638
17 C10 2.3806 1.4637 2.4214 C.ar 1 <0> -0.0284
18 C11 3.7293 1.7409 2.5200 C.ar 1 <0> -0.1315
19 C12 4.4114 2.2681 1.4313 C.ar 1 <0> 0.1902
20 C13 3.7379 2.5125 0.2417 C.ar 1 <0> -0.1573
21 C14 2.3903 2.2311 0.1410 C.ar 1 <0> -0.0288
22 N6 5.7793 2.5539 1.5333 N.am 1 <0> -0.6744
23 C15 6.5739 1.7808 2.2997 C.2 1 <0> 0.5466
24 O1 6.1269 0.7811 2.8213 O.2 1 <0> -0.5140
25 C16 8.0178 2.1584 2.5086 C.3 1 <0> -0.2022
26 C17 9.0818 1.2604 1.8742 C.3 1 <0> -0.1494
27 C18 8.8679 1.2402 3.3890 C.3 1 <0> -0.1425
28 N7 -2.2296 -3.0657 0.1789 N.pl3 1 <0> -0.4710
29 C19 -2.3617 -3.6957 -1.1422 C.3 1 <0> 0.0277
30 C20 -3.6379 -4.5399 -1.1765 C.3 1 <0> 0.0040
31 C21 -4.6643 -3.0537 0.4349 C.3 1 <0> -0.0004
32 C22 -3.3881 -2.2095 0.4692 C.3 1 <0> 0.0347
33 C23 -6.0501 -4.4431 -0.9842 C.3 1 <0> -0.0407
34 H2 2.3381 -8.0122 1.3982 H 1 <0> 0.0831
35 H3 0.7460 -7.5623 0.7417 H 1 <0> 0.0784
36 H4 1.9177 -8.4287 -0.2805 H 1 <0> 0.0774
37 H5 1.1347 -4.8964 1.1389 H 1 <0> 0.1550
38 H6 3.3667 -2.2314 -0.1662 H 1 <0> 0.4241
39 H7 0.2211 -4.0192 -0.2246 H 1 <0> 0.1631
40 H8 1.8494 1.0573 3.2693 H 1 <0> 0.1319
41 H9 4.2533 1.5509 3.4451 H 1 <0> 0.1405
42 H10 4.2686 2.9225 -0.6049 H 1 <0> 0.1339
43 H11 1.8666 2.4209 -0.7843 H 1 <0> 0.1341
44 H12 6.1543 3.3081 1.0523 H 1 <0> 0.4168
45 H13 8.2224 3.2282 2.5520 H 1 <0> 0.1306
46 H14 8.7374 0.3965 1.3057 H 1 <0> 0.0995
47 H15 9.9866 1.7393 1.5000 H 1 <0> 0.1100
48 H16 9.6320 1.7059 4.0114 H 1 <0> 0.1092
49 H17 8.3827 0.3633 3.8175 H 1 <0> 0.1093
50 H18 -2.4158 -2.9234 -1.9095 H 1 <0> 0.0737
51 H19 -1.4982 -4.3342 -1.3286 H 1 <0> 0.1318
52 H20 -3.5722 -5.3290 -0.4274 H 1 <0> 0.1439
53 H21 -3.7533 -4.9852 -2.1646 H 1 <0> 0.1412
54 H22 -4.6102 -3.8259 1.2022 H 1 <0> 0.1407
55 H23 -5.5278 -2.4152 0.6217 H 1 <0> 0.1407
56 H24 -3.2729 -1.7645 1.4575 H 1 <0> 0.1357
57 H25 -3.4537 -1.4201 -0.2796 H 1 <0> 0.0793
58 H26 -6.8948 -3.7714 -0.8313 H 1 <0> 0.1238
59 H27 -6.1225 -4.8989 -1.9717 H 1 <0> 0.1230
60 H28 -6.0632 -5.2226 -0.2224 H 1 <0> 0.1251
61 N8 -4.7966 -3.6630 -0.9051 N.4 1 <0> -0.4014
62 H29 -4.8229 -2.9169 -1.6099 H 1 <0> 0.4281
@BOND
1 1 2 1
2 1 34 1
3 1 35 1
4 1 36 1
5 2 7 2
6 2 3 1
7 3 4 2
8 3 37 1
9 4 5 1
10 4 8 1
11 5 6 1
12 5 7 1
13 8 9 1
14 8 38 1
15 9 14 ar
16 9 10 ar
17 10 11 ar
18 10 39 1
19 11 12 ar
20 11 28 1
21 12 13 ar
22 13 14 ar
23 13 15 1
24 15 16 1
25 16 21 ar
26 16 17 ar
27 17 18 ar
28 17 40 1
29 18 19 ar
30 18 41 1
31 19 20 ar
32 19 22 1
33 20 21 ar
34 20 42 1
35 21 43 1
36 22 23 am
37 22 44 1
38 23 24 2
39 23 25 1
40 25 27 1
41 25 26 1
42 25 45 1
43 26 27 1
44 26 46 1
45 26 47 1
46 27 48 1
47 27 49 1
48 28 32 1
49 28 29 1
50 29 30 1
51 29 50 1
52 29 51 1
53 30 52 1
54 30 53 1
55 30 61 1
56 31 32 1
57 31 54 1
58 31 55 1
59 31 61 1
60 32 56 1
61 32 57 1
62 33 58 1
63 33 59 1
64 33 60 1
65 33 61 1
66 61 62 1
@MOLECULE
ZINC18825339
59 62 0 0 0
SMALL
USER_CHARGES
5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-N-[(2R)-2-hydroxy-3-morpholino-propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
@ATOM
1 C1 3.5607 0.7280 0.3667 C.3 1 <0> -0.0956
2 C2 2.0758 0.7165 0.1102 C.2 1 <0> -0.0564
3 C3 1.2591 1.8188 -0.0477 C.2 1 <0> -0.0308
4 N1 -0.0271 1.3691 -0.2640 N.pl3 1 <0> -0.5068
5 H1 -0.8436 2.0903 -0.4163 H 1 <0> 0.4494
6 C4 -0.0354 0.0257 -0.2455 C.2 1 <0> 0.1277
7 C5 1.2525 -0.4230 -0.0155 C.2 1 <0> -0.2308
8 C6 1.6847 -1.8291 0.0810 C.2 1 <0> 0.5980
9 O1 2.0430 -2.4250 -0.9167 O.2 1 <0> -0.5421
10 N2 1.6827 -2.4542 1.2750 N.am 1 <0> -0.7266
11 C7 2.1121 -3.8516 1.3710 C.3 1 <0> 0.1299
12 C8 2.0150 -4.3162 2.8255 C.3 1 <0> 0.1144
13 H2 2.5334 -3.6206 3.5018 H 1 <0> 0.0568
14 C9 2.5799 -5.7329 2.9471 C.3 1 <0> 0.0228
15 N3 2.4867 -6.1790 4.3436 N.3 1 <0> -0.5349
16 C10 3.3671 -5.3829 5.2109 C.3 1 <0> 0.0083
17 C11 3.1945 -5.8402 6.6618 C.3 1 <0> 0.0618
18 O2 3.4694 -7.2408 6.7508 O.3 1 <0> -0.3843
19 C12 2.6296 -8.0463 5.9193 C.3 1 <0> 0.0614
20 C13 2.7965 -7.6114 4.4609 C.3 1 <0> 0.0172
21 O3 0.6463 -4.3123 3.2364 O.3 1 <0> -0.5882
22 C14 -1.2476 -0.8477 -0.4426 C.3 1 <0> -0.0994
23 C15 1.6686 3.1691 0.0027 C.2 1 <0> 0.0908
24 C16 0.8216 4.1284 0.5209 C.2 1 <0> -0.2125
25 C17 1.0162 5.5955 0.5210 C.ar 1 <0> -0.0684
26 C18 2.0202 6.4240 0.0297 C.ar 1 <0> -0.1043
27 C19 1.9118 7.7937 0.1786 C.ar 1 <0> 0.0808
28 C20 0.8031 8.3379 0.8097 C.ar 1 <0> -0.1198
29 C21 -0.2000 7.5233 1.2941 C.ar 1 <0> -0.1061
30 C22 -0.1080 6.1430 1.1533 C.ar 1 <0> 0.1250
31 N4 -0.9593 5.1144 1.5420 N.am 1 <0> -0.6604
32 C23 -0.4649 3.9133 1.1971 C.2 1 <0> 0.5647
33 O4 -0.9909 2.8351 1.4086 O.2 1 <0> -0.5132
34 F1 2.8866 8.6030 -0.2904 F 1 <0> -0.1355
35 H3 3.9167 1.7678 0.4131 H 1 <0> 0.0672
36 H4 4.0776 0.1994 -0.4478 H 1 <0> 0.0746
37 H5 3.7717 0.2252 1.3221 H 1 <0> 0.0710
38 H6 1.3586 -1.9152 2.1775 H 1 <0> 0.4262
39 H7 1.4633 -4.4786 0.7417 H 1 <0> 0.0750
40 H8 3.1531 -3.9398 1.0266 H 1 <0> 0.0785
41 H9 2.0023 -6.4143 2.3052 H 1 <0> 0.0900
42 H10 3.6334 -5.7360 2.6307 H 1 <0> 0.0465
43 H11 4.4130 -5.5254 4.9015 H 1 <0> 0.0459
44 H12 3.1012 -4.3189 5.1257 H 1 <0> 0.0881
45 H13 3.8925 -5.2859 7.3064 H 1 <0> 0.1001
46 H14 2.1618 -5.6458 6.9871 H 1 <0> 0.0615
47 H15 2.9156 -9.1033 6.0238 H 1 <0> 0.1009
48 H16 1.5805 -7.9185 6.2243 H 1 <0> 0.0621
49 H17 2.1104 -8.1883 3.8234 H 1 <0> 0.0898
50 H18 3.8332 -7.7899 4.1393 H 1 <0> 0.0455
51 H19 0.3780 -4.6185 4.2583 H 1 <0> 0.4136
52 H20 -0.9523 -1.9052 -0.3757 H 1 <0> 0.0845
53 H21 -1.6843 -0.6508 -1.4328 H 1 <0> 0.0777
54 H22 -1.9909 -0.6245 0.3369 H 1 <0> 0.0809
55 H23 2.6624 3.4568 -0.3709 H 1 <0> 0.1579
56 H24 2.8828 5.9984 -0.4614 H 1 <0> 0.1409
57 H25 0.7239 9.4091 0.9228 H 1 <0> 0.1443
58 H26 -1.0583 7.9589 1.7840 H 1 <0> 0.1386
59 H27 -1.9003 5.3463 2.0623 H 1 <0> 0.4455
@BOND
1 1 2 1
2 1 35 1
3 1 36 1
4 1 37 1
5 2 7 1
6 2 3 2
7 3 4 1
8 3 23 1
9 4 5 1
10 4 6 1
11 6 7 2
12 6 22 1
13 7 8 1
14 8 9 2
15 8 10 am
16 10 11 1
17 10 38 1
18 11 12 1
19 11 39 1
20 11 40 1
21 12 13 1
22 12 14 1
23 12 21 1
24 14 15 1
25 14 41 1
26 14 42 1
27 15 20 1
28 15 16 1
29 16 17 1
30 16 43 1
31 16 44 1
32 17 18 1
33 17 45 1
34 17 46 1
35 18 19 1
36 19 20 1
37 19 47 1
38 19 48 1
39 20 49 1
40 20 50 1
41 21 51 1
42 22 52 1
43 22 53 1
44 22 54 1
45 23 24 2
46 23 55 1
47 24 32 1
48 24 25 1
49 25 30 ar
50 25 26 ar
51 26 27 ar
52 26 56 1
53 27 28 ar
54 27 34 1
55 28 29 ar
56 28 57 1
57 29 30 ar
58 29 58 1
59 30 31 1
60 31 32 am
61 31 59 1
62 32 33 2
@MOLECULE
ZINC18825344
59 62 0 0 0
SMALL
USER_CHARGES
5-[(Z)-(5-fluoro-2-oxo-indolin-3-ylidene)methyl]-N-[(2S)-2-hydroxy-3-morpholino-propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
@ATOM
1 C1 4.7056 0.6287 1.0117 C.3 1 <0> -0.0968
2 C2 3.2464 0.8378 0.6983 C.2 1 <0> -0.0523
3 C3 2.5980 2.0501 0.5678 C.2 1 <0> -0.0327
4 N1 1.2732 1.7961 0.2789 N.pl3 1 <0> -0.5060
5 H1 0.5720 2.6311 0.1339 H 1 <0> 0.4496
6 C4 1.0783 0.4679 0.2258 C.2 1 <0> 0.1246
7 C5 2.2801 -0.1676 0.4808 C.2 1 <0> -0.2308
8 C6 2.5088 -1.6234 0.5191 C.2 1 <0> 0.5976
9 O1 2.8262 -2.2159 -0.4944 O.2 1 <0> -0.5428
10 N2 2.3662 -2.2977 1.6773 N.am 1 <0> -0.7254
11 C7 2.5935 -3.7444 1.7154 C.3 1 <0> 0.1298
12 C8 2.3672 -4.2590 3.1384 C.3 1 <0> 0.1172
13 H2 1.3599 -4.0040 3.4994 H 1 <0> 0.0560
14 C9 2.6045 -5.7699 3.1781 C.3 1 <0> 0.0219
15 N3 2.3382 -6.2720 4.5327 N.3 1 <0> -0.5356
16 C10 2.9762 -7.5793 4.7450 C.3 1 <0> 0.0168
17 C11 2.7241 -8.0365 6.1842 C.3 1 <0> 0.0612
18 O2 1.3152 -8.0759 6.4267 O.3 1 <0> -0.3844
19 C12 0.6618 -6.8191 6.2299 C.3 1 <0> 0.0617
20 C13 0.8930 -6.3496 4.7911 C.3 1 <0> 0.0111
21 O3 3.2765 -3.6103 4.0297 O.3 1 <0> -0.5892
22 C14 -0.2328 -0.2165 -0.0637 C.3 1 <0> -0.0987
23 C15 3.1876 3.3256 0.7056 C.2 1 <0> 0.0935
24 C16 2.4515 4.3746 1.2192 C.2 1 <0> -0.2157
25 C17 2.8515 5.7966 1.3077 C.ar 1 <0> -0.0669
26 C18 3.9943 6.4912 0.9234 C.ar 1 <0> -0.1048
27 C19 4.0710 7.8545 1.1363 C.ar 1 <0> 0.0814
28 C20 3.0098 8.5263 1.7247 C.ar 1 <0> -0.1204
29 C21 1.8704 7.8457 2.1029 C.ar 1 <0> -0.1055
30 C22 1.7753 6.4739 1.8965 C.ar 1 <0> 0.1237
31 N4 0.7622 5.5637 2.1775 N.am 1 <0> -0.6596
32 C23 1.1039 4.3195 1.8021 C.2 1 <0> 0.5657
33 O4 0.4171 3.3209 1.9242 O.2 1 <0> -0.5153
34 F1 5.1807 8.5334 0.7715 F 1 <0> -0.1355
35 H3 5.1994 1.6049 1.1269 H 1 <0> 0.0668
36 H4 5.1808 0.0720 0.1906 H 1 <0> 0.0744
37 H5 4.8016 0.0567 1.9464 H 1 <0> 0.0741
38 H6 2.0791 -1.7617 2.5940 H 1 <0> 0.4273
39 H7 1.8935 -4.2437 1.0293 H 1 <0> 0.0777
40 H8 3.6268 -3.9615 1.4070 H 1 <0> 0.0736
41 H9 1.9304 -6.2658 2.4641 H 1 <0> 0.0486
42 H10 3.6486 -5.9844 2.9062 H 1 <0> 0.0884
43 H11 2.5501 -8.3132 4.0451 H 1 <0> 0.0451
44 H12 4.0587 -7.4917 4.5704 H 1 <0> 0.0900
45 H13 3.1515 -9.0395 6.3305 H 1 <0> 0.1008
46 H14 3.1986 -7.3305 6.8817 H 1 <0> 0.0620
47 H15 -0.4170 -6.9344 6.4112 H 1 <0> 0.1000
48 H16 1.0741 -6.0778 6.9303 H 1 <0> 0.0613
49 H17 0.4415 -5.3564 4.6504 H 1 <0> 0.0873
50 H18 0.4333 -7.0637 4.0920 H 1 <0> 0.0461
51 H19 3.2627 -3.8533 5.1024 H 1 <0> 0.4141
52 H20 -0.0899 -1.3070 -0.0417 H 1 <0> 0.0829
53 H21 -0.5927 0.0862 -1.0581 H 1 <0> 0.0781
54 H22 -0.9728 0.0718 0.6974 H 1 <0> 0.0803
55 H23 4.2335 3.4835 0.4037 H 1 <0> 0.1584
56 H24 4.8196 5.9664 0.4654 H 1 <0> 0.1411
57 H25 3.0756 9.5918 1.8882 H 1 <0> 0.1443
58 H26 1.0507 8.3797 2.5605 H 1 <0> 0.1385
59 H27 -0.1701 5.9069 2.6497 H 1 <0> 0.4455
@BOND
1 1 2 1
2 1 35 1
3 1 36 1
4 1 37 1
5 2 7 1
6 2 3 2
7 3 4 1
8 3 23 1
9 4 5 1
10 4 6 1
11 6 7 2
12 6 22 1
13 7 8 1
14 8 9 2
15 8 10 am
16 10 11 1
17 10 38 1
18 11 12 1
19 11 39 1
20 11 40 1
21 12 13 1
22 12 14 1
23 12 21 1
24 14 15 1
25 14 41 1
26 14 42 1
27 15 20 1
28 15 16 1
29 16 17 1
30 16 43 1
31 16 44 1
32 17 18 1
33 17 45 1
34 17 46 1
35 18 19 1
36 19 20 1
37 19 47 1
38 19 48 1
39 20 49 1
40 20 50 1
41 21 51 1
42 22 52 1
43 22 53 1
44 22 54 1
45 23 24 2
46 23 55 1
47 24 32 1
48 24 25 1
49 25 30 ar
50 25 26 ar
51 26 27 ar
52 26 56 1
53 27 28 ar
54 27 34 1
55 28 29 ar
56 28 57 1
57 29 30 ar
58 29 58 1
59 30 31 1
60 31 32 am
61 31 59 1
62 32 33 2