3293 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 8 7 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 13 15 3 5 17 4 8 9 6 18 7 11 7 12 10 19 20 21 22 23 24 13 25 14 26 27 28 29 14 30 16 31 32 33 34 35 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 26 27 28 29 30 31 32 33 34 35 3.3821 -1.9005 -3.0484 -2.6435 -0.5921 -1.3815 -0.2805 -3.9715 -3.7816 1.0653 0.4486 -1.0849 2.0857 1.7778 4.3739 5.5514 -2.0676 -3.456 -4.8738 -4.2899 -3.4636 -4.0959 -4.6775 -3.1356 1.3424 0.2237 -1.9972 -0.5853 -0.4473 2.5355 3.9974 4.7003 6.3376 5.9688 5.2378 -0.3637 1.2989 0.4033 -1.0522 0.8542 -1.5048 -0.5199 0.7059 0.6933 -0.9115 1.7956 -2.9758 0.0378 1.3916 0.4929 -0.3456 2.2991 -1.7751 0.0839 1.7552 0.5253 1.7423 0.0708 0.5032 -1.9627 2.8603 -3.5789 -3.2532 -3.2612 2.1647 1.0293 1.2138 0.2816 -0.9071 -1.0812 0.3784 -0.0418 -0.1241 -0.086 0.0626 0.0136 0.094 1.0638 -1.4408 0.2009 0.1385 0.0432 0.2754 0.2443 -0.1861 -0.6359 -0.0599 -0.1452 1.0417 1.0611 2.0191 -1.4967 -1.5486 -2.3067 0.2279 0.1214 -0.0249 0.9775 -0.8003 0.3272 -1.0661 0.5715 -1.0654 0.2064 -1.3841 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000CDD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.4409 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18118966029860393940 10967382 1 18410852122970468275 11132069 177 18409720790320301952 11458722 379 18410576171770171054 11680986 33 18126839628189661584 12403814 3 17530679905198125181 12555020 224 18412257316263986086 13140716 1 18339361997170380456 13221675 6 18408882940694806882 13380535 76 18341891883237120575 14115302 16 18335710463700087260 14790565 3 18338812104071357432 14911166 2 18411412908265601812 14993402 34 18410285904531019461 15099037 51 18410572885761155822 15196674 1 18339361971717041872 15309172 13 18409731742571120971 15375358 24 18202282515866670638 15415430 112 18335984254964422286 15536298 74 18270398425201923616 16945 1 18410566280196549473 17804303 29 18341615953289750016 17870717 6 18271261456003930054 18186145 218 18341324556722470225 200 152 16845853494722046382 20645476 183 17748825232673569923 20871999 31 18335134344965583606 21029758 11 18273207603958746832 21029758 27 18113909268225427677 21267235 1 18338806709528486955 21501502 16 18194403522383447141 23175994 123 17275392010148689832 2334 1 18049717722127187289 23402539 116 18131630058496517892 23402655 69 18268976619317855461 23493267 7 17458338611754605937 23559900 14 18342738551216094016 25 1 18190725454816189789 26918003 58 12391509797795258109 2748010 2 18123461945574779305 293599 30 18337674118247226417 34934 24 18336253609627709450 350125 39 18337115691263360195 3759504 43 17675925404159962707 4175511 318 18040147413999908647 5104073 3 18339359781557937512 54173680 148 18194120939268595243 74978 22 18339075020366924001 81228 2 17831007297784859547 8809292 202 18337392754786606906 9709674 26 18125996307181772618 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 318.42 8.33 2.03 0.86 8.88 1.24 0.14 -0.94 1.44 -0.97 -0.08 -0.62 -0.14 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 668.45 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 181.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 -0.15 11 -0.15 12 0.14 13 0.08 14 -0.15 15 0.28 17 0.4 18 0.15 2 -0.87 25 0.15 26 0.15 3 0.51 30 0.15 4 -0.29 5 0.1 6 -0.17 7 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 2 donor 3 3 8 9 hydrophobe 6 2 3 4 5 6 7 rings 6 5 7 10 11 13 14 rings 16 0 0 0 0 0 0 0 1 1