46948697 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 8 7 7 6 6 6 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 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 7 11 15 25 15 16 32 18 26 7 8 10 9 11 12 13 15 14 28 29 17 18 14 30 31 19 21 23 33 34 20 35 22 25 24 36 24 37 26 39 38 27 40 41 42 43 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 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 0.6645 -1.7379 -6.5421 -1.785 5.9991 2.4584 1.0853 2.8869 0.2736 3.0784 1.7625 4.1902 0.911 2.288 -1.155 -3.1563 4.9087 4.7747 -3.5908 -4.9413 -4.0722 -5.8574 6.1717 -5.4229 -5.3947 6.6674 -4.4649 4.1474 1.5784 0.3385 2.7552 -1.2025 4.4994 4.2712 -2.8676 -3.8134 -6.9129 -6.1369 6.7496 7.6475 -5.0651 -3.7966 -3.8869 0.2635 -3.0854 2.6986 -0.8215 2.0881 -0.9665 -0.9732 0.3595 -2.0954 -2.1601 1.0632 0.9511 -3.2712 -3.3057 -2.0531 -0.4898 0.9768 1.5151 0.8041 1.1301 -1.4579 0.162 1.5576 -1.1319 2.4791 2.0945 3.6683 -2.2057 2.0876 -4.1848 -4.2348 -0.0527 0.5522 1.5255 1.5452 -2.4791 0.3984 -1.8847 1.5896 2.5591 4.5522 3.4899 3.8508 0.4799 0.556 -0.8313 -0.0594 1.2099 -0.1303 0.0922 0.1418 -0.0646 -0.5393 0.5068 0.0784 -0.4719 -0.7056 0.1795 0.0669 -1.1117 1.2011 -0.2201 -0.0956 0.4786 0.3161 -1.1425 0.6032 -0.3945 0.0348 -0.1783 -0.7247 0.7991 -0.6185 -1.0222 -0.3831 -2.0251 2.1637 -0.5521 0.7187 0.4228 0.9246 -2.059 0.0637 0.0576 0.6685 -1.0874 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC615900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9573 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10050765 1 18410856551298924678 10190206 1 18114444731148069896 10411042 1 17687743157511296454 10675989 125 18193835079172051329 11136131 41 18270688687523687650 12107183 9 18200327605984229426 12293681 160 17749102271286648786 12403259 415 18340476863913147475 12422481 6 17703796929108078100 12769317 202 18114470001996466400 13540713 4 18340187666316772123 14790565 3 18196085543815786636 15081414 286 18334845139005535553 15183329 4 16081082680138136980 15196674 1 18411135879123400219 15927050 60 18337391535665774078 15961568 22 18202561782961627597 1601671 61 18341332193817712268 18608769 82 18265046943301412003 19053607 189 18338247049446713976 19611394 137 17700115626802868147 20554085 129 17822307760254710354 21033648 144 18334005087011773091 21033648 29 18060129986353850051 21279426 13 18260255353289549310 21756936 100 18336553715624060527 21859007 373 18262808354849301472 22121540 332 18337105774025788124 22393880 68 17531816744450168958 23559900 14 18119531191812188787 23569914 152 17101979432813048100 2747138 104 18057864906638877923 2748736 6 18340778099517572021 2838139 119 18335147449263997558 3411729 13 18342741840538862602 4058900 60 18342729745810749794 4073 2 18273208712635023563 44249763 50 17750527178210547902 5104073 3 18272366529519499955 5265222 85 18122335784387432620 5385378 56 18335974320689671514 5911458 16 17559943334948815580 7288768 16 18131070433280443467 7808743 9 18341052930295472019 9981440 41 18342736291304174459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 17.04 4.11 0.92 2.09 0.69 0.01 -17.31 -0.73 1.32 -0.54 -0.83 -0.25 1.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1179.788 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.4 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 73 28 43 45 55 30 50 66 71 39 4 54 42 29 59 32 12 53 22 33 17 16 24 57 44 38 75 11 60 31 68 21 61 5 51 70 64 35 23 8 58 49 34 47 41 40 69 7 19 14 2 76 20 48 37 65 63 26 13 74 18 25 52 46 9 15 72 3 6 27 67 56 36 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.28 10 -0.15 11 -0.01 12 0.05 13 -0.15 14 -0.15 15 0.54 16 0.12 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.42 26 0.16 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.62 7 0.14 8 -0.05 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 6 7 8 11 rings 6 16 19 20 21 22 24 rings 6 5 12 17 18 23 26 rings 6 6 7 9 10 13 14 rings 27 0 0 0 0 0 0 0 1 4