11273696 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 17 16 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 32 33 34 35 35 36 36 37 37 39 39 40 41 42 42 43 43 44 41 44 21 35 36 37 38 12 40 38 16 17 18 13 21 55 22 23 26 29 30 32 33 14 15 45 16 46 47 17 48 49 50 51 52 53 19 20 54 56 57 58 59 60 61 22 24 25 27 25 62 28 33 63 64 34 65 31 66 35 67 68 36 69 70 34 38 37 71 72 39 73 74 75 76 77 78 79 40 80 41 42 43 81 44 82 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 -7.2802 -5.154 -2.9538 10.5141 5.0383 -3.0758 5.3452 -3.8311 -2.2161 -0.7606 8.0727 -2.1984 -3.358 -4.4799 -2.964 -4.1503 -2.6848 -3.5699 -4.8933 -2.6728 -2.0935 -0.8601 0.5264 0.3778 1.2657 -1.8515 1.0871 2.6316 8.2223 8.9553 3.2059 6.6813 -2.5837 2.4435 9.6837 10.3992 6.4132 4.6155 -3.6881 -3.9581 -4.9815 -5.9246 -6.8006 -6.4937 -3.7292 -4.6884 -5.4018 -3.78 -2.0808 -5.0236 -3.3242 -1.7636 -2.4957 -3.0776 -1.511 -4.7164 -5.5609 -5.4242 -2.3383 -1.7604 -3.1886 0.6327 -1.4303 -2.5187 0.5063 3.2137 7.6136 7.8888 8.6597 8.9099 6.0035 6.3949 2.8929 9.8067 10.0271 11.0497 10.7667 6.6133 7.0309 -4.2049 -5.9989 -7.6131 -2.611 -3.1728 0.2366 1.8767 -0.8891 -3.538 -2.9452 4.5911 1.9908 -1.371 0.49 -3.572 2.8359 2.5859 4.3148 3.1594 4.8303 5.1351 5.368 4.1879 0.7142 -0.0093 -1.7296 0.5272 -0.55 -2.3003 -2.9948 -0.6349 1.4252 0.8867 -1.8937 0.4293 -2.567 -3.0542 1.4815 0.9546 -0.8648 -1.9896 -1.8706 -2.5207 -2.2332 -1.2321 -1.2363 -2.2407 2.5843 1.5132 3.056 4.9046 4.4786 2.9824 2.5543 4.3722 5.9086 6.1125 2.3248 5.8856 6.0007 4.4403 4.7026 3.8988 3.287 1.5787 -3.2317 -1.9449 -3.9064 0.2792 1.1004 2.4286 1.8695 0.1683 0.4412 1.3006 -4.0305 2.2226 0.5156 1.3078 -0.0297 -1.729 -0.9404 -1.0238 -0.52 -0.5347 4.9851 2.9898 -3.3133 1.9613 -0.0989 0.8028 -1.0873 0.0145 -2.0266 -2.1303 1.494 -0.2741 -2.2954 -1.2848 -2.2879 0.097 -0.8725 1.3469 2.0687 2.1387 -2.5714 -2.2318 -1.798 -1.962 -1.6859 -2.3417 -1.5901 -1.3504 2.6177 0.3881 -1.1397 1.0512 -1.0657 -1.2579 3.0538 0.877 0.2997 -0.7927 -0.5449 0.6303 1.5687 1.4931 2.6168 3.5083 -3.2963 -1.195 -1.652 -2.726 -2.9171 0.7338 0.4878 -0.496 -0.946 1.2621 -1.3766 3.0185 1.4728 2.3043 3.0488 1.609 2.4897 -1.9653 -2.7392 -3.1268 -1.6778 -1.2743 3.4695 2.3227 -0.0019 -0.4364 1.916 0.4476 -1.0898 3.85 3.4439 0.0704 1.1924 0.9447 -0.6011 -0.9721 0.6804 2.7581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AC05E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0065 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.216 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18335979857108192539 12120059 9 8574444106734895076 12655364 74 16272207492117275952 13165054 27 16988574485074864273 14705955 166 18409166623211166843 16114785 44 18341603794659900671 18603816 31 14634869738993603321 21344244 78 18046096923870612927 3388396 114 13179307748962425691 4616759 239 18113327617999951155 5104073 3 18188195508852821278 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.97 26.35 7.31 4.44 87.54 10.14 3.19 4.17 36.7 -16.26 2.01 -5.27 -0.97 9.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1821.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 483.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 38 111 43 79 116 36 6 100 86 120 138 148 47 101 122 26 129 87 75 89 121 128 104 53 44 12 90 98 37 149 141 139 93 99 117 39 127 113 63 33 56 70 25 136 132 20 151 32 41 107 97 124 18 5 119 123 125 130 137 65 108 110 146 92 31 50 7 59 131 112 91 58 150 140 106 66 81 61 62 55 48 71 126 103 19 54 96 51 109 85 133 105 68 76 45 77 69 2 115 52 57 24 143 60 9 15 118 28 17 95 10 11 114 67 94 27 13 29 135 49 88 78 16 147 42 46 134 74 102 73 21 30 4 142 23 22 35 72 40 84 145 8 80 144 34 64 14 3 82 83 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.12 10 0.05 11 -0.81 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 -0.15 28 -0.15 29 0.27 3 -0.57 30 0.27 31 0.09 32 0.27 33 0.11 34 -0.15 35 0.28 36 0.28 37 0.28 38 0.63 39 -0.15 4 -0.56 40 0.14 41 0.04 42 -0.15 43 -0.15 44 0.16 5 -0.43 55 0.37 6 -0.02 62 0.15 65 0.15 66 0.15 7 -0.57 73 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 9 -0.73 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 15 1 10 cation 1 11 cation 1 12 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 cation 1 9 donor 3 18 19 20 hydrophobe 5 10 22 23 24 25 rings 5 2 41 42 43 44 rings 5 6 12 33 39 40 rings 6 23 25 27 28 31 34 rings 6 4 11 29 30 35 36 rings 6 8 13 14 15 16 17 rings 44 0 0 0 0 0 0 0 1 2