846974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 22 2 3 5 12 16 22 6 7 8 23 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 13 14 15 18 17 35 16 19 17 36 20 37 21 38 21 39 40 41 42 43 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 -1.1549 -1.4935 -1.0183 3.7956 -2.2451 -2.3666 -2.1513 -3.8184 -3.434 -4.2108 -3.5899 0.3433 1.2065 0.6284 2.3891 2.6671 1.7915 0.9288 3.259 1.8043 2.9672 3.7018 -2.1145 -1.6871 -1.2943 -2.0279 -4.0128 -4.4869 -4.3153 -3.3827 -5.3042 -3.9637 -2.6175 -4.2251 -0.0226 2.0126 0.0481 4.1792 1.5731 3.6472 3.0166 4.6948 3.3663 0.5202 -0.3077 1.9548 -1.8396 0.1825 -1.2585 1.1098 -1.5755 1.1211 -1.3306 -0.123 -0.1043 0.6895 -1.4426 0.1119 -1.2394 -2.0104 2.0408 0.9028 2.8116 2.2436 -2.457 -1.8837 -1.5231 0.854 2.1348 -2.6332 -1.0038 1.2659 1.9883 -1.244 -2.223 -0.4049 0.1252 -2.0722 -3.055 2.5921 0.4951 3.8522 2.8438 -3.3096 -2.8206 -1.7435 1.8112 2.9493 1.9477 -0.3868 0.5268 0.1551 -0.6349 -0.1788 -1.4635 -1.6347 -2.3335 1.1168 0.3516 1.371 -0.1691 0.0941 0.8593 0.0887 -0.9372 -0.6767 -1.1888 -1.6674 1.0167 -0.6617 -1.2655 -0.2742 0.0403 0.478 -0.8279 -2.1343 -1.6784 -2.2242 -2.7564 -3.1934 1.9694 1.0622 0.3576 -1.3491 -0.8868 -1.7864 -1.6286 -1.9458 -2.4266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000CEC7E00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.492 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 16516227601317760111 10756046 5 18409446985970539733 11221954 11 16444476886439940061 11582403 64 17248337620093520752 11725454 13 17171221112936942368 12202030 40 14476972172151917937 12400797 292 18336256903408604911 12553582 1 18046361729715088810 12596599 1 18270409269640710390 12714826 92 14547924782926858537 12892183 10 10303811025340830047 13009979 54 17703239403582455862 13294875 104 16299208160500720032 13583140 156 15408908208466508362 13911987 19 17833563662072220524 14251757 17 18260255348372063959 15209294 21 7853274403425961630 15342816 4 16630239333176789871 16752209 62 17060348405349844457 16945 1 18263365952481719840 17349148 13 18412263965316095136 18186145 218 17312816070227581637 18981168 100 16226062109843218212 20465049 17 17825939326728376021 20671657 53 18337378349381990943 20775530 9 17058381271088782310 21634736 98 18410299081912754806 21731516 1 16702020924142315169 22112679 90 17703246047569620833 22182313 1 17677350414479686168 23114952 82 18261396714292452990 23402539 116 18193288382193101030 23566358 2 18336274538760938094 23598288 3 17701286683879439491 23598291 2 18271259226214211425 238 59 18189615114990174652 25 1 17241889778959600649 2748010 2 18042147447706087128 3323516 105 18187640366621682717 4280585 95 18193832648917563198 4371632 12 14685829100960388088 46194498 28 18335411405053511695 463206 1 17345733279542537399 5262128 65 18410857637692424951 5281201 14 18260260863268340607 5845 1 10409494055788801201 6049 1 17314255369423665808 6438718 38 17547028324944158136 6442390 28 16298392319179362073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.01 7.27 2.79 2.18 3.15 0.44 -0.62 -2.35 5.36 -2.5 0.63 1.42 -0.2 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 913.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 13 9 1 16 18 5 12 11 14 6 3 8 10 7 17 4 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.45 12 -0.01 14 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.28 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.85 6 0.36 7 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 12 13 14 15 16 17 rings 6 13 15 18 19 20 21 rings 7 5 6 7 8 9 10 11 rings 22 0 0 0 0 0 0 0 1 1