69605132 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 11 11 12 12 13 13 13 14 7 8 9 15 6 9 13 15 24 25 7 10 12 9 16 17 11 18 14 15 14 19 20 21 22 23 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 -2.1259 -3.9757 3.4008 -1.6523 4.3901 -0.4727 -0.5595 -3.0721 -2.9491 0.8104 1.9631 0.6025 -1.4933 1.8594 3.2744 -4.1238 -2.7376 0.9236 0.5399 -1.0125 -0.8988 -2.4596 2.7061 4.379 5.3168 -2.0927 1.1302 1.7845 0.9651 -0.2824 0.1391 -1.2624 -0.9234 0.4668 0.7144 -0.0757 -2.0496 2.394 -1.4572 0.5493 -1.2259 -0.9184 1.7927 -3.1329 2.8726 2.5362 2.883 -2.1322 -1.2925 0.1299 0.2836 0.0581 -0.1548 0.0656 -0.0663 0.0397 0.1315 -0.6845 -0.1179 -0.0255 -0.0126 0.1562 0.3368 0.0787 -0.0887 -0.6678 -1.7273 -0.0994 0.2367 -0.5219 1.2448 0.4904 0.0998 -0.0102 -0.1113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426170C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 50.4183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 25.39 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411698820207240648 108231 29 18124880307079550107 10967382 1 18410292467251473793 11132069 177 18411694404870097200 12491281 212 18409174281090109770 13140716 1 18338521970466283001 13380535 21 18411427189095333227 13380535 76 18410292488832214570 13897977 150 18410290328473843893 14325111 11 18410011065510733764 14614273 12 18260541187130473365 14897335 6 18410008814731833167 15196674 1 18410574023832543598 15442244 35 18193835934219040498 15536298 74 18270961233247272798 15775835 57 18341334409619780377 16945 1 18338517434891069315 18186145 218 18408318887130001956 200 152 17775563152052922319 20510252 161 18268434709870828658 21267235 1 18410300228352803911 21501502 16 18411412878227425203 21524375 3 18409449155055598554 2334 1 18050287269208546841 23402539 116 18342448253643178676 23402655 69 18341600474834121165 23463225 33 18334289847427026906 23557571 272 18200045056410976582 23559900 14 18343300384303854104 2748010 2 18051685843804201041 3312278 4 18410575106465138507 335352 9 18338234856302780374 353137 74 18336541621359937209 5104073 3 18410009970404844010 528886 8 18410568491962327643 53812653 166 18342172280319088120 54173680 148 18192151722623055210 58051976 378 18341609270151741612 6333449 129 18411418440357578115 7364860 26 18196935474635633014 8809292 202 18334860553606198723 9709674 26 18341618109384841070 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 290.84 6.37 2.34 0.65 2.8 0.07 -0.01 1.51 -0.56 -0.85 0.25 -0.15 -0.05 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 609.971 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 165.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.33 10 -0.15 11 0.09 12 -0.15 13 0.3 14 -0.15 15 0.54 18 0.15 19 0.15 2 -0.57 23 0.15 24 0.37 25 0.37 3 -0.57 4 -0.48 5 -0.8 6 0.12 7 0.1 8 0.29 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 5 donor 6 1 4 6 7 8 9 rings 6 6 7 10 11 12 14 rings 15 0 0 0 0 0 0 0 1 4