16212082 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 8 8 8 7 7 7 7 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 32 2 33 2 34 2 2 -1 7 1 1 1 2 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 11 37 7 7 8 9 10 6 17 18 21 11 24 25 14 26 27 12 13 28 29 15 30 16 31 32 33 34 17 35 17 36 19 20 22 38 23 39 22 23 40 41 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6.4735 -7.4134 -7.321 4.9205 -0.6471 -1.185 -6.7624 5.7049 5.5977 3.5183 5.6722 2.7739 2.8755 5.9598 1.3866 1.4882 0.7438 -2.5828 -3.3201 -3.219 -5.3505 -4.7073 -4.6063 6.7519 5.4099 6.5338 5.0545 6.0828 4.6655 3.2103 3.3956 6.5161 6.5872 5.0702 0.8146 0.9956 6.09 -2.8267 -2.6464 -5.2546 -5.073 -2.9396 0.9053 -1.1689 0.357 0.3092 -0.0801 -0.1268 -0.813 1.544 0.3452 -1.8131 1.4808 -0.8023 2.4486 1.4689 -0.8143 0.3213 -0.0923 1.0432 -1.2392 -0.1151 1.0318 -1.2505 -0.5273 -1.2634 1.2445 2.0781 -1.3704 -2.1694 2.4098 -1.7152 3.3204 1.9263 2.8102 2.3597 -1.7126 -3.3455 1.9405 -2.128 1.9345 -2.1616 -0.4866 -0.2073 0.5057 -0.0186 0.5639 -0.4993 0.0855 0.3234 -0.5021 0.1298 -0.8197 -0.1894 0.5941 0.6602 -0.0443 0.7391 0.4199 -0.354 -0.675 0.1111 -0.0636 -0.5293 0.2566 0.4956 1.279 -0.9926 -1.2881 -1.7335 -1.055 -0.5374 0.8619 0.3013 1.3904 1.1855 -0.2912 1.1025 0.3096 -1.0389 0.3624 -0.7884 0.6221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7607200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 75.547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822286950663770752 10411042 1 18196092145897743718 11524674 6 17203327836606441479 11719270 70 17846498106412858678 11796584 16 16845292795658672926 12107183 9 17613144184099810089 12236239 1 18272934925064119105 12516196 113 18342455971451957281 12916748 109 17894627063255007948 13073987 5 18343584031980590008 13533116 47 18202562878657711858 13685833 64 18342459209962611550 14170010 4 18261110811595389396 14251764 18 18342457075927913069 14341114 176 18407761447498405853 14933364 13 18407478860283492493 15183329 4 18201728335909309566 17844677 252 18410297978090517244 18222031 100 14333414471506076104 20157964 124 18412544336729030776 20281389 69 18334855017694281153 20645477 70 18410011023310289926 21130935 74 18343022211529746971 21267235 1 18333736810389785641 21315759 40 17846780732962413471 21344244 181 18334864892093601434 220451 1 17632576088882580068 221357 26 18334292058976696148 2297311 6 18186803556879732157 23035841 295 18186518796020898883 23081809 10 17703788132571911037 23198884 109 18343586239994245625 23536379 177 18412544314315269049 23559900 14 18338229483626071897 23569943 247 17679578939781764666 239999 70 18411136918959380846 29717793 49 18273216378840046478 3004659 81 18333732391074432714 328311 84 18334019380383054171 34797466 226 18341617035837884060 3545911 37 18260545636964556905 4073 2 17968099793055637122 4340502 62 15791722023487033360 4463277 17 18408602582668341745 465052 167 18273216362056238758 5104073 3 18334006177490173520 59755656 215 18040997315172066067 59755656 520 16370721556903019115 6438161 24 18187359871441594786 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 435.8 20.71 2.07 0.79 14.65 0.4 -0.01 2.59 -0.89 -4.18 -0.17 -0.34 0.03 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 918.068 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 246.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 18 27 30 25 3 14 6 29 8 11 28 15 5 26 9 7 20 12 19 21 10 13 16 1 4 17 23 22 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 10 0.1 11 0.28 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.18 19 -0.15 2 -0.52 20 -0.15 21 0.13 22 -0.15 23 -0.15 3 -0.52 30 0.15 31 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 5 -0.18 6 -0.18 7 0.91 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 6 10 12 13 15 16 17 rings 6 18 19 20 21 22 23 rings 23 0 0 0 0 0 0 3 1 1