57008651 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 22 21 23 20 21 22 23 24 41 25 42 24 25 14 35 36 16 37 38 18 39 40 15 20 26 21 27 28 17 24 29 22 30 31 19 25 32 23 33 34 1 1 1 1 2 2 2 2 1 1 1 1 2 2 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 14 11 15 20 26 1 1 16 12 17 24 29 3 1 18 13 19 25 32 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 1.6642 -1.4477 3.2071 0.2394 3.8352 -2.0293 2.3416 -1.5229 2.3356 -3.3131 1.074 0.1548 -5.0619 0.8135 0.5058 1.1112 1.9775 -3.6671 -3.5383 2.0583 -0.2273 2.6254 -2.2614 1.9809 -2.8555 -0.0283 -0.1262 1.4276 0.535 2.7699 1.3837 -3.3272 -4.357 -3.5778 1.2046 0.2569 -0.4585 -0.4491 -5.6452 -5.1482 2.9064 -0.9989 0.5542 1.5353 2.267 0.9477 -0.2024 -0.3221 -1.7186 -0.4814 -3.8552 -0.5411 4.0105 -3.1792 -0.9037 2.6948 2.8505 -2.1429 -1.7344 -0.7084 0.5475 1.8451 1.6568 -0.3786 0.5175 -2.6897 -0.5696 2.2517 3.7271 2.9942 -1.3027 -2.4713 -1.6737 -1.608 0.6216 1.4583 3.9134 4.6076 -3.3926 -2.8237 -1.0087 -1.7776 -2.0709 -0.3915 0.9039 -1.0239 0.6827 -2.5058 1.2212 -2.2933 -1.8534 1.2676 -1.0909 2.6544 1.0348 0.5362 0.6439 0.4449 -1.0484 0.1442 1.3368 0.2401 -0.6254 0.678 -1.6236 1.163 -1.4338 -0.9724 1.5192 0.9893 -1.2413 -1.6259 -0.2572 1.5183 2.258 -0.2852 -1.3524 -0.0149 2.0414 0.9129 -0.2498 1.2766 -0.1856 1.1619 -2.5739 2.092 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0365E20B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.8231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.344 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17979632664861200505 10708813 3 17977936118524731687 12156800 1 16326034951380290313 12467345 10 15410900635141670150 12596599 1 17774706649991278518 13402501 40 17968083236051487353 15003188 3 18041286491478410123 15635459 17 18261106361866430299 15664445 248 14059566931764912287 20397935 3 16732710453794219011 20600515 1 17603589586340277051 23557571 272 17896038741447807090 238 59 18049686828511810421 35225 105 17118054352729502401 445580 42 16968857767413773146 5282274 181 18118686758038290979 539174 4 17274521149436329542 6287921 2 18271533086520504671 84936 31 18340774844237874819 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 440.85 6.28 4.2 2.2 5.51 0.46 0.44 -2.31 -2.22 -3.97 0.37 0.66 -0.15 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 885.056 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.5 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 165 65 7 117 156 44 31 88 104 143 175 54 39 142 75 94 169 162 85 177 52 42 115 139 135 116 100 41 121 70 170 73 40 140 45 12 114 122 106 17 83 58 91 155 72 108 30 130 93 131 125 62 38 173 28 113 123 153 74 10 102 57 23 46 134 76 81 61 43 146 84 3 118 110 99 160 107 129 151 69 82 171 50 53 120 126 136 60 101 149 33 164 80 35 49 86 14 138 87 56 172 6 51 98 163 133 34 36 168 90 119 92 144 78 150 112 66 145 158 15 27 147 124 71 29 176 59 32 166 55 127 157 141 77 18 4 167 109 47 48 8 159 13 95 16 11 154 128 25 9 97 21 103 20 26 67 105 132 63 111 79 22 137 148 19 68 37 174 161 24 5 2 152 64 96 89 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.3 10 -0.57 11 -0.99 12 -0.99 13 -0.99 14 0.33 15 0.06 16 0.33 17 0.06 18 0.33 19 0.06 2 -0.3 20 0.66 21 0.66 22 0.66 23 0.66 24 0.66 25 0.66 3 -0.57 35 0.36 36 0.36 37 0.36 38 0.36 39 0.36 4 -0.57 40 0.36 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 acceptor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 9 24 anion 3 8 10 25 anion 25 3 1 2 0 0 0 0 1 1