26596 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 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 16 16 16 18 18 18 17 18 17 9 15 28 12 15 15 17 32 7 8 19 20 10 21 22 11 13 11 12 16 23 24 25 14 14 26 27 29 30 31 33 34 35 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 5.4494 4.4993 0.89 1.5594 3.2151 -3.9516 -4.6965 -2.5026 -0.2482 -6.1689 -1.5873 0.1959 -2.0872 -0.7373 1.9425 -6.8926 4.3873 6.7333 -4.4211 -4.0574 -4.6203 -4.218 -6.6623 -6.2507 -1.8966 -2.8124 -0.4246 0.9419 -6.8555 -6.4431 -7.9438 3.3145 6.9798 7.4783 6.7464 1.0235 -0.9825 1.0886 -0.8918 0.8243 -0.193 0.3437 -0.4282 0.3298 0.6179 0.6066 -0.9017 -1.6747 -1.93 0.3153 1.1873 0.1693 0.4957 -1.1248 0.5115 -0.3771 1.2688 -0.3095 1.3264 1.5798 -2.4679 -2.9016 2.0484 0.4901 2.134 1.3741 1.788 -0.3587 1.2797 0.2087 -0.0743 -0.6155 0.5755 -0.1793 0.1668 0.8137 -0.4168 0.5373 0.4791 -0.1114 0.7569 0.0058 0.063 -0.209 0.1715 -1.3212 -0.2141 -0.4281 1.155 1.649 -1.2408 -0.7632 0.2018 0.721 1.1227 -0.1046 -0.5778 0.8895 -2.1643 -1.6377 -1.0806 0.4758 0.2094 -0.2682 -1.4839 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000067E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.2535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.589 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18339081600230298362 106641 1 11963400643590943125 11315181 36 17846505876250705344 11401426 45 18273497892075947314 117890 112 17385723578148034613 12011746 2 18343584040306409993 12236239 1 17895194437277575042 12670543 26 18201157663836857229 13257819 101 17822279147029571095 13533116 47 17703510987407934198 1420 363 9367348141178940584 14350574 20 11383831571477816859 14729087 3 17894344475939809589 14911166 2 18202282515708278689 15048467 5 16660362580196869709 15099037 51 18413108376902421377 15527383 91 11891338647290612599 17834072 8 18343022198459637476 17834076 25 15936410048050879865 187816 3 17632297878318391163 200 152 16702305650419786011 20281389 69 17385438800489426453 21029758 11 17917714612377628857 21150785 3 15985383408612419984 21521239 73 17489583438007706783 21637258 2 13686289163468717973 2215653 11 17918000473058910070 22224240 67 13406795540886631441 23035841 295 10735877270406904053 23402539 116 18131068259578156957 23402655 69 18200869592280899285 23559900 14 17917426592361194144 2838139 119 17967526883553253805 293599 30 18335420170997099659 300161 21 18412824716214664018 3009799 131 18273493472554846657 3014965 18 18261670355354914850 335352 9 18413390955859924076 34934 24 18410008844891822778 3545911 37 18412830204518321018 3759504 43 18041000678432275771 4072396 5 18340194216209872874 57003041 33 18413107243326655729 59755656 215 18340492179634416214 59755656 520 18113330934353481131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 343.75 15.58 1.42 0.86 1.96 0.53 0.05 -7.31 5.15 -0.47 0.16 -0.77 -0.12 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 720.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 17 13 24 8 6 12 15 9 11 20 7 21 5 4 19 3 18 23 2 22 14 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.43 11 -0.15 12 0.23 13 -0.15 14 -0.15 15 0.25 17 0.78 18 0.28 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.27 3 0.03 32 0.37 4 -0.57 5 -0.49 6 0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 16 hydrophobe 1 2 acceptor 1 3 donor 1 5 donor 5 3 4 9 12 15 rings 6 8 9 11 12 13 14 rings 18 0 0 0 0 0 0 0 1 5