34624 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 8 8 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 21 21 21 22 22 22 4 19 20 20 21 22 7 8 23 6 9 24 25 10 26 27 9 11 10 12 13 14 15 28 16 29 17 30 18 31 17 32 18 33 34 35 20 36 37 38 39 40 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 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 36 37 38 39 40 41 42 43 0.5773 2.5337 4.2561 -0.432 -0.7916 -2.2323 -0.2439 -1.8165 -0.3836 -2.5908 0.1013 -2.3279 -0.1739 -3.8582 0.3065 -3.5763 0.1708 -4.3456 1.8749 2.9144 5.293 4.7445 -0.2523 -0.7106 -0.0985 -2.4905 -2.8921 0.2187 -1.7439 -0.2847 -4.4821 0.5743 -3.9422 0.3297 -5.3215 1.9825 2.0838 5.9119 5.9109 4.8717 5.4074 3.9415 5.307 -0.9738 -2.2578 -1.1362 -0.23 0.9023 0.4231 1.2464 -0.7909 1.7834 -0.521 2.1028 -1.6925 3.1555 -1.1371 3.465 -2.2945 3.991 -2.0138 -0.601 -1.4084 -1.8819 -0.1307 -0.3846 1.4666 0.0617 -0.0792 1.298 1.7126 -1.9373 3.5844 -0.9286 4.1134 -2.9796 5.0513 -2.4733 -0.8029 0.4491 -2.4036 -1.1778 -2.616 -0.6182 0.364 0.6229 0.063 -1.0631 0.0171 0.7501 -1.9542 -1.8067 0.4858 0.4709 -0.8053 -0.6767 1.5452 1.4332 -1.0142 -0.7956 1.3268 1.2883 0.0467 0.1713 0.497 -0.2515 -0.6857 0.9574 1.8242 -2.8924 -2.0643 -2.7494 -1.7243 2.5534 2.3188 -2.007 -1.6633 2.1559 2.047 -0.126 0.0484 1.5684 0.2739 0.0502 -1.2506 -1.3769 1.6785 1.5039 0.3982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000874000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.0416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18338813252035030964 10764073 3 16265774056404691579 11045515 52 18409167705495120844 11101153 10 18337406993658156884 12788726 201 18122332480876781553 13134695 92 18200031879809943305 13533116 47 18051139378758837947 13544653 18 18413110584362942546 13681431 1 18338524156525372137 14790565 3 17760076324939982101 14840074 17 17845654884400266068 14863182 85 16748199562158838211 17357779 13 18341037567070756054 17980427 23 17346330280228211401 17980427 26 17554607679453993517 1813 80 18059308633175688206 18785283 64 17904199578699909265 20600515 1 18189355561368754719 21041028 32 18341058492578943705 21304303 282 17395818039741878932 21339142 36 18408600336036371135 21524375 3 17044295264505879560 23175994 123 18410575106528493939 23419403 2 18190441938991665181 23557571 272 18337676300254085022 23559900 14 17605831650217892071 2748010 2 17461144720406163399 283562 15 18335987454741782778 3729539 64 17830200226265000996 458136 41 17617108339950304809 59554788 248 17034414477651394181 59755656 520 17757554053838895948 6786 2 12052224586807814933 7364860 26 18122628524625107897 7399639 24 18201993310260407786 81228 2 18193852443693180504 84936 31 17982726669291119525 9981440 41 17481386463053847770 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.03 7.65 4.07 1.61 6.5 4.47 -0.2 -9.65 -0.14 0.79 0.54 -0.62 0.41 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 932.472 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 239.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 9 8 15 2 3 14 13 6 4 11 10 16 7 5 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.56 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.34 2 -0.57 20 0.57 21 0.3 22 0.3 28 0.15 29 0.15 3 -0.66 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.57 5 0.14 6 0.14 7 -0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings 7 4 5 6 7 8 9 10 rings 22 0 0 0 0 0 0 0 1 1