68353012 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 39 40 41 16 8 8 7 7 6 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 7 11 9 17 10 23 7 12 20 40 41 7 8 13 10 24 10 14 12 15 16 14 25 26 18 27 19 28 20 21 19 29 30 22 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 17 2 21 20 5 22 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 36 37 38 39 40 41 2.8754 -3.6 -2.5504 2.5592 -5.5713 0.4972 1.9219 -0.3528 -2.2575 -1.7302 4.285 3.9158 -0.03 -1.4074 5.621 4.9215 -4.3918 6.5966 6.2536 -5.3329 -4.0695 -6.2217 -1.9316 0.1025 0.5762 -1.8124 5.8962 4.6646 7.6369 7.026 -3.2512 -4.9307 -3.7734 -6.2735 -7.2363 -5.8662 -2.7318 -1.2704 -1.4265 -5.0243 -6.2956 -1.6873 -0.9767 1.536 0.8304 0.9485 -0.4796 -0.3119 0.6187 -0.805 0.456 -0.6942 0.6273 -1.7406 -1.9032 -1.0584 1.6174 -0.644 -0.0593 1.2619 0.3149 -1.4068 0.7665 2.7892 1.5782 -2.6303 -2.8868 -2.0879 2.6525 -0.3198 2.0255 -0.9296 -1.4916 -2.4337 1.8611 0.3795 0.451 3.5338 3.1079 2.7786 0.7055 1.6528 0.2122 -0.7401 -0.1847 -0.2504 -0.9783 -0.2946 -0.1406 -0.1649 -0.5925 -0.3139 0.2262 -0.0425 -0.5732 -0.722 0.4581 -0.0797 0.3513 0.4156 0.1504 0.2153 1.6024 1.3456 0.1003 0.0569 -0.7131 -0.9443 0.6658 -0.2861 0.5924 0.1213 2.1505 2.271 1.3609 1.373 1.2055 2.3296 0.1679 -0.7127 1.0721 -1.795 -1.0418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412FBF400000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.539 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 10 15 18335976554589331440 106641 1 18340775922907818747 10906281 52 18272384086749563598 11089746 13 17346875663042503714 12107183 9 17760641465673812522 12236239 1 18408600383729371862 12390115 104 17988094278736409929 12596602 18 17676486176886465184 12616971 3 15502663731864147743 12788726 201 17346326963996312496 12916748 109 18411703171362351070 13167372 99 18343022160121579496 13533116 47 17604140429361536746 13668630 136 12107787401979258096 14251764 18 18342178886632968859 14341114 176 18259988162883350498 14790565 3 18342744022218692433 15048467 5 17775007877675388627 15183329 4 16988573390121732358 15348495 7 17895480339838086432 17349148 13 11746935382382727391 19784866 170 18412268320302344951 20281389 69 18341611542115704944 20645477 56 18131348622448585710 21150785 3 13110958730123843369 21236236 1 18342456989807683761 21267235 1 18409170987715460726 23198884 109 15554450699525187223 23402539 116 18272362105238824711 23559900 14 18260824933944663680 26918003 58 17967816059047350091 300161 21 18060133271729589806 350125 39 18412262839702795480 3545911 37 18412824681897026244 4073 2 17822015345764272426 4214541 1 18411132524912158756 4340502 62 17385444306442314882 465052 167 11891335340007357298 5104073 3 18337101393296425754 542803 24 17203610402187794034 59755656 215 18411983525310854518 7226269 152 17846502530265551001 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.48 16.18 2.06 0.95 5.79 0.53 0.2 3.48 3.98 -0.27 -0.05 -1.15 -0.18 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 979.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 8 23 16 29 19 21 40 35 39 5 30 38 9 24 22 25 20 36 15 17 12 28 31 4 27 2 18 37 34 3 11 33 14 32 13 26 1 6 10 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.08 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.06 18 -0.15 19 -0.15 2 -0.16 20 -0.04 21 0.14 22 0.14 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 40 0.4 41 0.4 5 -0.9 6 0.05 7 0.33 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 4 7 11 12 rings 6 11 12 15 16 18 19 rings 6 6 8 9 10 13 14 rings 23 0 0 0 1 1 0 0 1 3