60586943 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 16 8 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 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 2 2 3 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 22 22 22 23 24 24 24 25 26 27 27 28 28 29 29 30 31 31 33 33 33 34 34 34 25 26 21 24 20 30 33 32 34 14 20 47 23 26 9 10 14 15 11 35 36 12 37 38 13 39 40 13 41 42 43 44 45 46 16 17 18 48 19 49 21 50 21 51 22 23 52 53 25 54 55 56 57 27 28 29 30 58 31 59 32 32 60 61 62 63 64 65 66 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 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 -1.5312 0.6252 3.5516 -3.4423 -5.8098 2.7654 -0.5718 3.2325 2.303 4.4064 1.8139 3.9281 2.9739 3.8078 2.5254 3.2538 1.1584 2.6153 0.5199 2.7171 1.2484 1.5018 0.2832 -0.774 -0.0704 -1.5637 -2.6572 -2.5258 -3.8452 -3.5825 -4.9018 -4.7706 -2.1963 -6.9885 2.852 1.4301 5.1085 4.9852 1.1315 1.2413 4.7932 3.4341 3.5253 2.5891 4.5775 4.2904 2.0659 4.3194 0.5187 3.1879 -0.5463 1.7648 1.2726 -1.1046 -1.3425 -0.9838 0.4407 -1.5823 -4.0213 -5.7964 -1.3685 -2.0169 -2.2607 -7.7095 -6.7979 -7.4497 -3.2714 -1.6742 -2.6535 2.6836 1.7371 -0.6075 -1.5492 1.2475 2.2017 2.1242 3.4069 3.306 4.1988 0.2042 0.4547 -0.4313 0.6252 -1.1468 -0.0905 -1.9935 -0.9764 -2.6002 -2.6339 -1.4511 -3.665 -1.7751 -0.866 0.4867 -1.3409 1.3646 -0.4629 0.8899 3.0875 1.1709 2.5858 1.6808 1.5265 2.5154 3.1459 4.0654 3.8957 2.9439 4.6919 4.9938 -0.4228 0.704 -0.1612 -0.5811 1.2332 -1.8353 0.0775 -3.6183 -2.0477 -2.0863 -1.7577 -0.4154 -4.6004 0.8099 -2.3846 -0.9021 2.9359 2.6098 4.1649 1.9857 0.7605 0.4386 0.0518 3.6998 -1.1962 -0.9206 0.1863 -1.9669 -1.6204 -0.4356 -1.2452 0.0951 -0.4364 0.9406 0.156 -1.4213 0.6853 1.4791 0.9045 2.4921 1.9173 -1.8101 2.7112 -2.4848 -1.6008 3.8689 -0.7559 -0.7877 -0.5378 -0.8517 0.0177 -0.6102 0.2595 -0.0545 -1.4851 0.756 -2.1169 -1.656 0.6884 -0.7528 0.3735 -1.1014 1.2651 1.8498 -0.6544 0.8047 -0.9578 -2.2702 -2.5522 1.3329 0.2802 3.1076 2.0241 -2.7968 -3.404 4.6972 2.9853 4.1569 -0.5773 -1.2791 0.2598 0.6875 -0.7843 -2.4544 -1.67 0.8805 1.7535 0.0846 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C7BBF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.0324 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17486223497792441315 10816530 23 17985265419954354160 11595378 159 17386291974457422541 12156800 1 16679203502508849418 12166972 35 17701827578796695486 12422481 6 18196340729613650794 12925494 130 18052544275335816165 13583140 156 17387108928676593207 13726171 33 18127416858962226497 13965767 371 18262789778630047092 14068700 675 16772403812069538478 144659 39 18198602506188296360 14468879 13 18193287509496724554 151778 21 18201439207163961525 15975801 100 17242463719845207052 17093844 170 18201155434653833172 17921350 177 18191284040645118556 17974551 9 16448644898844675180 19319366 153 17822560698724933649 21315764 21 18131362898677576874 23559900 14 18271250434759139415 244849 19 18043272286809028258 27425 322 17604444010217947341 35225 105 16734691876705665762 469060 322 17042904945159245186 57527573 199 17202457023032849682 5776283 40 18265354935458819924 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 670.11 10.12 4.77 2.89 13.69 1.3 -2.91 8.31 -0.08 -1.98 1.8 -1.67 -2.37 0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1420.509 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 379.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 46 44 174 186 199 68 107 6 160 56 83 104 106 116 53 43 102 118 65 158 161 165 140 16 153 15 50 197 61 119 14 13 156 122 21 190 7 89 84 168 115 183 52 30 101 189 5 45 8 66 147 42 146 36 78 86 71 79 137 163 124 10 194 179 55 96 85 33 191 114 148 157 136 3 182 123 74 18 155 87 151 11 75 32 54 59 152 172 198 173 192 138 77 129 180 37 178 90 132 150 133 131 128 81 20 93 184 38 82 103 166 49 159 41 63 70 48 196 162 109 76 141 51 110 127 98 125 108 193 40 94 175 35 117 88 25 24 164 99 58 143 113 4 145 95 2 28 135 121 170 69 64 181 27 62 169 57 176 154 105 26 92 177 80 187 100 72 67 47 19 144 120 130 149 139 142 188 195 23 39 134 9 29 111 73 171 112 185 167 97 60 34 200 126 12 91 31 17 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.08 14 0.3 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.57 21 0.08 22 0.24 23 0.05 24 0.28 25 -0.11 26 0.33 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.57 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 23 25 26 rings 6 15 16 17 18 19 21 rings 6 27 28 29 30 31 32 rings 6 8 9 10 11 12 13 rings 34 0 0 0 0 0 0 0 1 2