70432928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 13 13 13 7 12 24 12 5 6 12 14 7 8 15 16 17 10 11 18 10 11 13 19 20 21 22 23 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 5 6 12 14 3 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 0.1871 -3.7534 -1.9689 -1.5712 -0.1069 -2.0695 0.7612 0.3862 2.6157 2.1225 1.7476 -2.4214 4.0711 -1.8344 -2.0293 -1.4616 -3.1088 -0.2701 2.8032 2.1198 4.6019 4.5034 4.2447 -4.2811 2.7622 -0.1943 -1.2197 0.3784 0.1385 0.1202 1.1604 -1.146 -0.3865 0.8979 -1.4084 -0.4351 -0.6675 1.4156 -0.9438 0.6699 0.4442 -1.9581 1.6926 -2.4127 -0.4588 -0.0516 -1.7135 -0.7211 0.4134 0.417 1.3659 -0.4384 -0.2608 -1.8736 0.1234 -0.4907 0.0478 0.2778 -0.3365 0.5423 0.2124 -0.2122 -2.1319 -2.6006 -1.9962 -0.7918 0.5752 -0.5206 -0.7217 1.0084 0.4874 1.0544 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432B8A000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.6538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335422361198390240 10219947 1 18272091608251204666 10465860 250 18187074036513155816 108231 29 18335425694346239114 11471102 22 18341902891375210018 12032990 46 18411986832356414390 12138202 97 17313647270758438631 12423570 1 16908326401029505935 124424 183 18187352208475620074 12932764 1 16370719327234606532 15219456 202 18186797019296020245 15375462 478 17775291551569957217 15775835 57 17060338539124215227 16945 1 18343575231729211262 17841504 4 18338523070025253521 17844478 74 18187366523353607100 18534176 82 17604138247006005351 193761 8 17620747719190592790 200 152 18131058364564558711 20201158 50 18334016077220887667 20871998 22 18128830659190297806 21061003 4 18411142441274194488 21501502 16 18192998350923767663 23493267 7 17823407224068055120 23526113 38 18045196281421869391 23559900 14 17895182257156629114 2748010 2 18270104739496079316 3286 77 18337111297369443443 568465 68 18335434498749757570 63268167 104 18058435659708767596 6992083 37 17561361802914560013 77492 1 17203323450885051669 81228 2 18123747548242473488 8809292 202 18113625602857470986 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 257.67 5.16 1.87 1.09 0.93 1.49 -0.25 -1.72 0.66 0.44 0.24 -0.96 -0.19 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 524.84 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 151.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 7 3 9 8 2 4 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 -0.15 12 0.66 13 0.14 18 0.15 19 0.15 2 -0.65 20 0.15 24 0.5 3 -0.57 4 0.2 5 -0.14 7 0.18 8 -0.15 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 6 hydrophobe 3 2 3 12 anion 6 5 7 8 9 10 11 rings 13 1 0 1 0 0 0 0 1 1