25164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 3 23 14 22 5 6 10 8 11 7 15 9 14 9 16 17 12 18 13 19 13 20 21 2 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 2 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 -2.8835 -4.8267 -3.4804 1.2038 1.5445 -0.1498 -1.1535 0.5212 -0.8184 2.2269 2.8981 3.5666 3.9015 -2.5502 -0.4142 0.7604 -1.5707 1.9886 3.1832 4.3482 4.9446 -3.2808 -5.0953 -1.5031 0.1491 0.5406 -0.5656 0.8046 -0.9396 0.0236 1.7606 1.371 -1.5218 1.1785 -1.1325 0.215 -0.3804 -1.993 2.8191 2.1473 -2.5807 2.226 -1.8819 0.5174 1.4188 0.5252 -0.5186 0.3349 0.3645 0.0395 -0.0564 0.0249 -0.0824 -0.164 -0.1766 0.1467 -0.0418 0.1598 0.0659 -0.0966 0.103 -0.2438 -0.284 0.2213 -0.1142 0.2434 0.0762 0.8295 -0.5205 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000624C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.4093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.324 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18408038507148386120 10219947 1 18411421704332055142 10967382 1 18410011018255751846 11132069 177 18412819188095836434 11471102 20 18408881841104116276 11769659 78 18410567379797847934 11806522 49 18266734877837503223 12032990 46 18335987493127007942 12251169 10 18342740706503439659 13675066 3 18260551134443626617 13760787 5 18187643626269771382 14115302 16 17458641015705977614 14144814 61 18412544314304557115 14251717 144 18410006667306220558 14252887 29 18343312439464904530 14325111 11 18411135870069105564 15196674 1 18410574023896035478 15375462 189 18261106353033987187 15442244 35 18268149764433993992 15501101 241 18335416893942581068 15536298 74 18343301483340650168 16945 1 18336260223792981548 17844478 74 17822009791759453261 18186145 218 17749102305287540702 193761 8 17761490288165151774 19422 9 18342176704035299503 200 152 18273204309755201919 20201158 50 18333449846086395562 20645477 70 18410289181739123351 20871998 22 18269840805107555990 21267235 1 18410583859329075226 21501925 9 18335972096012058946 23402539 116 18412535522912807630 23402655 69 18410290293992929413 23463225 33 18410011026856054164 2748010 2 18265042536337496372 449060 62 18411703209864270696 5104073 3 18410572924347368459 528886 8 18411132558744298522 53655031 270 18412265016923874752 53812653 166 18342734165326588688 581208 293 18409725201336019864 7364860 26 18340768260148390760 8809292 202 18186525422749540707 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 7.04 1.65 0.63 4.39 0.12 0.01 -0.94 -0.64 -0.54 0.09 0.04 -0.01 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 593.236 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.44 20 0.15 21 0.15 22 0.37 23 0.4 3 -0.39 6 -0.15 7 0.09 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 3 donor 6 4 5 10 11 12 13 rings 6 4 5 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 3