15051743 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 8 8 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 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 1 1 2 2 3 3 4 5 5 6 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 25 26 27 27 28 29 29 29 32 33 33 33 34 34 34 12 16 16 26 22 31 21 23 32 26 30 34 30 31 32 14 15 21 17 20 31 50 51 15 16 35 17 36 18 37 38 19 22 39 20 23 24 25 40 41 27 28 42 43 44 45 29 28 46 30 47 48 49 33 52 53 54 55 56 57 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 11 15 16 35 3 1 15 11 14 17 36 3 1 16 1 2 14 18 3 1 18 16 19 22 39 3 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -1.3742 -2.8897 -0.4434 -3.2095 1.9527 -3.8492 4.505 5.7092 -0.6597 1.6048 -2.6864 -0.244 -0.3322 -1.7848 -1.2803 -1.6537 -0.6285 -0.5103 0.8519 0.942 -3.5225 -0.5971 2.0087 2.1903 -4.9276 -3.903 3.2459 3.3365 -5.1267 4.629 -0.4932 1.7366 1.691 5.7124 -1.7977 -0.9074 0.2298 -1.331 -0.6225 -1.5616 0.1908 2.2513 -5.4705 -4.9258 -5.4314 4.1353 -5.4442 -5.9358 -4.9174 -0.197 -0.3431 0.8739 1.5124 2.6471 6.3786 6.2051 5.4504 -0.1372 -0.8495 -2.6314 3.6971 -1.5372 0.2662 2.2829 0.4964 -4.9139 0.4017 2.1444 0.6885 -3.9382 1.242 2.3933 -0.166 2.1037 -0.9772 -0.4565 0.3662 2.9968 -2.4779 -0.7651 0.8681 2.9709 -0.5325 -0.2643 0.55 -1.3197 1.0722 -3.9157 -0.8122 -1.747 2.901 1.2955 3.2773 2.7667 2.3046 -0.8624 -2.8893 -3.0379 1.4897 2.1356 2.8596 3.9085 -0.5085 -1.0674 -1.0669 -2.389 -3.0837 -4.8095 -2.461 -1.1741 -2.2677 3.0987 2.2632 3.8514 -1.3379 0.3116 -0.9564 1.6417 2.1771 -1.4692 -1.5163 -0.7055 -0.7477 3.4418 -0.0207 -1.514 -2.8039 0.638 -0.1597 0.0809 -1.4822 0.7634 0.3272 -0.815 0.6821 0.4381 1.0548 -1.2051 0.1448 -0.5438 0.6516 -0.4759 -0.1847 -0.8912 -1.4406 3.3594 4.5316 -1.9743 1.7183 0.3373 -1.6392 -2.3002 1.8488 0.7579 0.9551 -2.0956 0.5949 -0.9432 0.3954 1.2282 0.8302 -0.8759 -0.2691 -3.3338 -3.3232 4.4016 5.4459 4.6256 -1.1294 -2.7142 -2.4467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABDF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.2999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.321 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 11090503601579565678 10906281 52 18409170987884103423 11578080 2 16842234937815895445 12160290 23 18123153979440630471 12788726 201 18268702982144848015 13583140 156 16915637221462506835 13782708 43 16702020928194722799 13911987 19 18338508746820933991 14790565 3 18410301306347644469 15297060 5 18201164265048831465 19319366 153 17749663103678722410 20511986 3 18041264573622358956 20642791 35 18194116550118032225 23419403 2 15671173947496791030 23559900 14 17911791384694059751 3380486 145 17547305848466176977 34934 24 18041558169160062038 4340502 62 16298384695068871667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.07 8.89 4.64 3.01 3.76 2.4 -3.58 -8.64 2.48 -2.15 1.86 2.42 2.43 -3.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1354.531 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 138 94 76 56 43 57 130 39 103 111 118 86 29 71 59 122 85 53 20 49 31 40 129 104 77 58 61 30 108 136 141 35 45 66 120 80 134 55 79 69 48 102 92 70 34 60 112 11 139 62 137 115 132 38 84 27 65 67 109 75 78 117 126 74 121 95 36 5 41 140 96 32 81 82 24 2 128 98 119 17 44 113 105 7 16 91 72 25 33 125 50 124 90 3 52 107 116 9 18 4 110 28 114 54 88 68 133 64 87 15 42 97 101 22 106 14 89 135 131 127 10 51 100 6 8 46 37 83 47 26 13 12 99 93 21 123 23 63 73 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.26 10 -0.57 11 -0.36 12 -0.49 13 -0.8 14 -0.05 15 -0.05 16 0.65 17 0.46 18 0.14 19 -0.14 2 -0.43 20 0.1 21 0.57 22 0.28 23 0.08 24 -0.15 25 0.06 26 0.66 27 -0.15 28 0.09 29 0.06 3 -0.43 30 0.63 31 0.78 32 0.66 33 0.06 34 0.28 35 0.1 36 0.1 4 -0.57 42 0.15 46 0.15 5 -0.23 50 0.37 51 0.37 6 -0.57 7 -0.43 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 10 acceptor 1 13 donor 1 4 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 6 1 12 16 18 19 20 rings 6 19 20 23 24 27 28 rings 7 1 11 12 14 15 16 17 rings 34 4 0 4 0 0 0 0 1 2