36002839 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 42 43 16 9 9 9 8 8 8 7 7 7 6 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 2 3 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 21 23 23 24 25 25 26 26 27 28 22 23 29 29 29 18 20 27 29 12 14 18 20 22 40 22 24 12 13 30 31 32 33 14 15 16 17 34 19 35 19 20 21 36 37 38 39 24 25 26 27 41 28 42 28 43 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 42 43 1.9531 6.9672 8.894 7.4177 -8.0072 -1.0655 7.0677 -6.5904 -0.3382 1.7713 -4.8636 -6.3684 -4.3239 -5.3401 -2.9956 -5.044 -2.6894 -7.8199 -3.7068 -1.3061 -9.0027 1.0701 3.4212 3.1219 4.7427 4.1847 5.7759 5.5027 7.5711 -4.4605 -4.6476 -6.7461 -6.934 -2.2494 -5.8039 -3.4749 -9.0861 -8.9022 -9.9211 -0.6319 4.9502 3.9826 6.3151 1.0211 1.1667 0.9195 2.2892 -1.0738 -2.3369 0.0331 0.7387 -0.2159 -1.4365 2.4013 2.1833 1.0157 0.087 0.6258 -1.2593 -0.7256 0.1291 -1.6611 -1.1678 1.0686 -0.3642 0.1352 -1.1661 0.5609 -2.0715 -0.3548 -1.6544 1.1125 3.0657 2.8133 2.7383 2.5027 1.3821 -2.0088 -2.716 1.5645 1.8114 0.5001 0.7053 1.5747 -3.0891 -2.3576 0.6067 -1.3662 -0.3652 0.4836 0.4098 -0.6016 0.6173 0.017 0.0902 -0.1542 -0.3937 -0.203 -0.2537 -0.0205 -0.3356 0.1357 -0.179 0.2264 0.0546 -0.2594 0.2186 0.1306 0.4258 0.0111 0.6361 -0.1995 0.4203 0.008 -0.1601 0.3769 -1.3843 0.6629 -1.0853 -0.5544 0.3187 0.1828 -0.7519 1.0141 0.3939 0.4009 0.9652 -0.5219 -0.1567 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02255C1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.9054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261110772929608219 10066227 112 18413103961771246420 10299344 5 18187081758579562680 10369192 42 18272930514602042717 106641 1 17821732741332104921 11315181 36 18341614803203853025 11991303 11 16558458781682833564 13692114 37 9511453399955884860 14251764 18 18408602565440778983 14251764 46 16298386859848322641 14849402 71 18411138064924741497 14933364 13 18411699876536950521 15183329 4 17703792504827480786 15461852 350 17775280604030726967 1577012 14 18343293777747776519 15840311 113 18261115184383423428 16120349 18 18335417997728116188 16989713 51 17559384963225017911 17686467 74 18187363285892452913 18603816 31 13190350106218152353 18608769 82 18410574003181042851 19611394 137 18042136508846228569 20281389 69 18335417945871730937 21033648 29 18129645495853435682 21792934 111 18130497575591286098 21792961 116 18060144215290442426 22224240 67 16081088181816786811 23035841 295 9151172060767578887 23559900 14 18131059454926901025 23576562 1 16916205815156293249 24771293 8 18341054035025636053 3092352 35 17749389283003704778 335352 9 18343578552250621045 3545911 37 18342736300093931819 4073 2 18187087264733710418 4098825 35 18410291428017289457 4197921 191 18410855421573956216 4340502 62 16660359282464074154 44280117 145 18201154443540144599 5283156 175 10375872982590620790 5758199 1 17676487250596699130 58083652 198 13695879120934279103 59682541 35 18040721385467158913 6081469 158 11671784857830225955 6328613 192 18412826880630456240 67123 10 18409166619406497667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.28 28.22 2.18 0.74 3.74 0.14 -0.03 11.86 0.59 0.01 -0.21 0.45 0.09 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1192.068 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 16 8 32 26 31 4 24 20 7 12 27 30 13 19 10 5 18 33 15 22 2 3 17 11 21 23 14 34 29 9 6 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 -0.57 11 0.14 12 0.3 13 -0.14 14 0.12 15 -0.15 16 -0.15 17 0.09 18 0.57 19 -0.15 2 -0.34 20 0.54 21 0.06 22 0.44 23 0.04 24 0.23 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 1.3 3 -0.34 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.48 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 10 22 23 24 rings 5 8 11 12 13 14 rings 6 13 14 15 16 17 19 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 3