68352966 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 16 8 8 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 17 18 18 19 19 20 20 20 21 21 22 15 16 7 9 11 20 6 27 28 15 17 7 8 23 8 24 25 26 10 11 12 29 13 14 15 14 30 31 17 18 19 21 32 22 33 34 35 36 22 37 38 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 6 4 7 8 23 3 1 7 2 8 6 24 2 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 -2.6314 3.052 3.8708 5.5488 -2.1014 4.4305 3.1066 3.958 2.1386 0.7829 2.5497 -0.1618 1.605 0.2492 -1.5652 -3.9481 -3.4678 -5.3081 -4.3832 4.2062 -6.1928 -5.7385 4.402 2.2329 4.4504 3.6308 6.4328 5.5072 0.469 1.8513 -0.4357 -5.6699 -4.0391 5.2958 3.7868 3.9313 -7.2496 -6.4412 1.5179 -0.8954 1.7377 -2.2691 -0.656 -2.6572 -1.9633 -1.7269 0.0886 -0.2338 1.4099 0.765 2.4088 2.0863 0.4317 0.4609 -0.6536 0.6074 -1.6555 3.111 -0.3984 -1.516 -3.7177 -2.5974 -0.7679 -2.1638 -2.5272 -2.7834 -1.2647 3.4557 2.9135 1.4772 -2.5327 3.1896 3.7421 3.4588 -0.3046 -2.2883 -0.7361 0.6338 0.2835 0.4182 0.5468 -0.4442 -0.31 -1.5228 0.4026 0.3425 0.2271 0.1067 -0.0087 -0.069 0.0444 -0.3865 0.3077 -0.7039 0.697 0.0934 -0.307 0.3845 -0.673 -0.4235 -1.6321 -2.4588 -0.0184 1.2971 0.4905 -0.1483 -0.2287 -1.2435 1.2375 0.1688 0.8843 -0.9082 -0.5427 0.685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412FBC600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.8966 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18045498870886056468 10411042 1 18267304232198955994 11405975 8 18341616962765476241 11719270 70 18339637954000501264 11963148 33 18191581072104813970 12107183 9 18055083068900088657 12596602 18 14404891475638386127 12730499 353 18268435801009065744 12916754 54 18411421687600812921 13009979 54 17702676445012733224 13073987 5 18342745139416455513 13533116 47 18202564003696478937 13544592 145 18259423018359967987 13685833 64 18411421687490218451 13911882 115 18190469439756717971 13955234 65 18272366525134816192 14341114 176 18409172125823752441 14866123 147 17836932196479478273 14910302 57 17967809449145299647 15081414 286 18335143132743419373 15196674 1 18408038524850624497 15352361 1 18339080376291674150 15961568 22 17458908257441223460 17492 89 18338517568584123387 17844677 252 18411423886692633617 17909252 39 18341057333006085536 1813 80 17916314852924362646 18222031 100 18059860506883447078 193927 3 18130232557700489199 19784866 240 18271813371764322211 200 152 18200872985231431017 20028762 73 17988637502232693151 20374829 77 18334857165024740523 20403669 9 18341052913089618935 20645477 70 18410571794723417930 20693207 138 18187645778022110549 21033650 10 16660924357571933365 21267235 1 18410578353217834139 21279426 13 18334569106659730933 221357 26 18335700516560889885 221490 88 18408889529206358874 2215653 11 18408879621355149751 22182313 1 18188756310367552781 22393880 68 18040708122344345919 23424784 1240 18117289253443830403 23557571 272 17676762136809137477 23559900 14 18335696152800452473 239999 70 18408884040586509234 29717793 49 18272082778252112037 3004659 81 18186519878120659170 312423 11 18130801031029468993 335352 9 18336826378272183893 3411729 13 18262231244414903432 3421961 26 18412825776813058306 3545911 37 18335982086058938761 4073 2 18115028636040498691 42630746 31 18342738550809814576 465052 167 18273218568973265622 5104073 3 18343305851391229169 5207 123 18340206297841723207 5281201 14 18334576849884274861 59755656 215 18336831995715035900 6025842 7 18341894134300812356 6823239 73 18408317770407006146 7495541 125 18335987484753578862 7970288 3 18267866069139520254 8863177 126 18115885134145442035 960060 61 17967823733906118366 9709674 26 18261677085895390699 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.9 13.74 3.09 0.88 9.24 0.43 0.18 -6.85 0.83 -5.34 0.15 -0.14 -0.22 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 941.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 17 14 9 16 12 5 7 13 15 18 2 11 1 8 10 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 10 -0.15 11 0.08 12 0.05 13 -0.15 14 -0.15 15 0.33 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.23 20 0.28 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.36 28 0.36 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.88 5 -0.57 6 0.06 7 0.05 8 -0.2 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 15 16 17 rings 6 16 17 18 19 21 22 rings 6 9 10 11 12 13 14 rings 22 2 1 1 0 0 0 0 1 1