60145342 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 11 11 12 12 12 12 13 13 14 14 14 16 16 16 17 17 18 19 19 19 9 35 10 15 6 10 14 8 15 20 7 11 9 13 9 10 17 23 15 16 21 22 18 24 25 26 27 19 28 29 18 30 31 32 33 34 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 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 -0.2992 -0.3355 -2.4253 1.7074 -1.7198 2.4315 1.7422 -0.3711 0.2934 0.3252 3.8199 -4.0741 2.4578 2.4408 -2.6645 -5.1381 4.5139 3.8322 -6.5366 -2.0404 -4.1468 -4.2325 4.3961 1.9551 1.7754 3.1941 2.9088 -5.069 -4.9625 5.5843 4.3663 -6.6471 -7.2824 -6.7561 -1.2266 2.006 -2.7119 0.8865 -1.6167 -0.463 -0.3793 0.8302 -0.3776 0.7845 -1.6712 -0.3444 -0.1085 2.0408 -2.8642 0.1765 0.5821 0.8642 2.0568 0.3091 -1.3007 0.2284 -1.1935 -1.2501 2.9942 -3.7311 -2.981 -2.8523 0.2379 1.6644 0.8711 3.0018 0.6763 0.8124 -0.7633 1.8534 -0.665 -0.1233 1.1453 0.0511 -0.6167 0.0539 -0.1622 -0.3991 -0.4216 -0.1429 0.2866 -0.3191 -0.103 0.2585 0.1717 0.5291 0.3227 0.1337 0.0003 -1.0978 -1.3602 -0.3035 0.4533 -0.2501 0.2137 -0.5269 1.2477 1.5679 0.5415 0.5061 0.168 -1.025 0.6235 0.0072 -0.911 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395BEBE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.9363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906170655573593302 10493431 412 18338796852773636960 10967382 1 18409726270877711774 11471102 20 18409727361551556604 11578080 2 13552915172687573333 12011746 2 18335428945646901534 12107183 9 17693664714841652201 12236239 1 17989486316866177389 12390115 104 17979370968768154320 12592029 89 18407758127514995170 12644460 14 18334011662205426306 13009979 54 17486494785075188306 13140716 1 18264199387244578010 13533116 47 18342175531841543667 13583140 156 16299763482602779196 14251717 144 18411136913709248211 14252887 29 18041002812724501433 14790565 3 18336837497357756268 15196674 1 18338516451253855238 15342168 16 18262802989680566877 15475509 35 16588578700066628066 16945 1 18336535063272027862 19784866 9 18412262843680920697 20157964 124 18410572860761615229 204376 136 18337675320563411927 20510252 161 17765998685619184322 20645477 70 18336544919910904639 21267235 1 18338519630189167174 21452121 103 18337103480032975809 21524375 3 18272934955139225204 22182313 1 18041828507165209988 23184049 59 18334858337418807180 2334 1 17976253861940303646 23402539 116 17988920119638145973 23557571 272 16878221966214180733 2748010 2 17977086978253187414 335352 9 18411138044003143702 33824 294 18407759218225756434 350125 39 18338234847939958572 3545911 37 18410014342813412673 42630746 31 18412826876034717679 4340502 62 18408609180086229203 465052 167 17748826319458239936 474 4 18411421747376914129 5104073 3 18118671352650029512 58807428 26 18263909081936556298 59755656 215 18408606928816257190 7364860 26 18341895148034647334 8272917 22 18340771455313564567 9999458 23 18187366549708862998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 363.44 10.36 2.47 0.74 15.97 1.33 0.05 -3.59 1.54 -2.67 -0.01 0.21 -0.09 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 770.4 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 15 12 3 5 13 10 9 7 11 4 6 1 8 16 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 0.62 11 -0.15 12 0.06 13 -0.15 14 0.3 15 0.57 17 -0.15 18 -0.15 2 -0.57 20 0.37 23 0.15 24 0.15 3 -0.57 30 0.15 31 0.15 35 0.45 4 -0.48 5 -0.54 6 0.12 7 0.03 8 0.12 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 6 7 8 9 10 rings 6 6 7 11 13 17 18 rings 19 0 0 0 0 0 0 0 1 6