4192 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 17 9 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 18 19 6 7 11 9 10 11 12 8 13 9 12 10 14 24 25 15 16 26 17 27 18 28 19 20 29 30 31 18 32 21 22 33 23 34 23 35 36 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.5811 -2.8905 2.2445 -0.3743 3.8094 1.5159 1.9958 0.1594 0.9314 -0.7038 3.3761 2.9563 2.1855 -0.4723 -2.0571 3.9612 1.5338 0.2128 -3.0888 -2.2646 -4.3515 -3.5273 -4.5708 1.079 0.9744 3.0902 3.242 -1.5074 4.7011 3.2078 4.5024 2.083 -1.4685 -5.1636 -3.696 -5.5533 -4.5922 2.1092 0.5305 1.706 1.9713 -0.6714 1.7289 -0.6715 1.8921 0.5567 0.7317 2.5974 -1.8924 -1.8974 0.472 -0.2466 -3.1001 -3.1023 1.2654 -0.4009 1.1844 -0.4818 0.3109 1.21 2.9047 3.6359 -1.9754 -1.9213 -0.885 -0.8456 0.2936 -4.0317 -1.002 1.8021 -1.1547 0.2496 0.9239 1.3591 -0.0837 0.9627 -0.7808 0.0871 0.5523 0.468 1.5679 0.4785 -0.8425 0.0841 -0.0959 0.7415 -0.1473 -1.7891 0.1564 0.5894 0.3363 -1.2069 -0.251 -1.794 -1.316 2.4143 1.9855 0.3507 -0.3067 1.0775 -1.2982 -2.3078 -2.5759 0.0436 -1.6357 0.1208 -2.6298 -1.7746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000106000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.9562 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18187380812704513461 10693767 8 18057320591799708286 108634 29 18052249897532926382 1100329 8 18336261254733553570 11370993 70 18335134353666164684 11387372 6 11521825637100478268 12035759 4 18130793291498232393 121448 382 18268140032275393507 12553582 1 17689993436716083107 12716301 132 17906151203576052266 12730499 353 18334299764712001435 12788726 201 17489024843684029329 13004483 165 16749859227467938547 13009979 54 17557422076927903771 13140716 1 18411418367158459955 13583140 156 17023459884300401216 13681431 1 17683786727546402115 15420108 30 16689942467142531824 15475509 35 13398339248734294109 16752209 62 17202470123063020317 16945 1 18337110060012537568 17357779 13 17474944810362068703 1813 80 17692247439484176319 18186145 218 18409448098150967005 19591789 44 18338531844459102379 19862831 5 18131071528080268549 20600515 1 15911060652816824235 21285901 2 17547305848435139174 21452121 99 18119237604968953842 21634736 98 18200873976450803255 22112679 90 17700969947047167809 22182313 1 17553208005741993192 22393880 68 18343575227286869605 2255824 54 18265043644180862011 22907989 373 17758122883286073692 23419403 2 16546722508747778699 23559900 14 18118950405075332483 23598291 2 17984424040403428541 238 59 18408603634734836923 25 1 18409449184856554060 2748010 2 17262711587089653104 3060560 45 18334287682594854388 3323516 105 18271521022025350775 352729 6 18267305524445801810 4409770 3 17761766669590425626 474 4 18335977597501200497 484989 97 18335711592902621627 633830 44 18342458153511485293 6442390 28 18262242230672344531 7471813 234 17981306920364336366 81228 2 17539417930405091450 84936 182 18341324522352195432 9981440 41 16623459886093038504 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.98 7.09 4.07 1.42 3.65 5.15 -0.32 -4.65 -3.9 -1.42 1.78 0.23 -0.23 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 8 2 5 7 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.18 10 0.28 11 0.01 12 0.08 13 -0.15 14 -0.15 15 0.09 16 0.18 17 -0.15 18 0.18 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.15 28 0.15 3 0.33 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.7 5 -0.57 6 -0.02 7 -0.33 8 0.09 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 4 acceptor 3 3 5 11 cation 5 3 5 7 11 12 rings 6 15 19 20 21 22 23 rings 6 6 8 13 14 17 18 rings 7 3 4 6 7 8 9 10 rings 23 0 0 0 0 0 0 0 1 1