44528723 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 17 17 17 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 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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 29 29 30 30 31 32 33 33 34 34 36 36 37 37 38 39 39 40 32 35 38 14 22 19 28 12 13 15 18 21 28 10 11 17 19 12 41 42 13 43 44 45 46 47 48 16 18 20 16 49 50 51 52 23 24 53 54 25 26 27 22 55 56 57 58 29 59 30 60 61 62 63 32 64 33 65 34 31 66 31 67 68 35 35 69 36 37 38 70 39 71 40 40 72 73 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 14 4 16 18 20 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 0.9572 1.7014 -9.2093 -1.8253 4.2158 -4.0762 1.4375 -3.743 3.9981 3.1429 3.0277 2.3382 2.1859 -1.5097 0.6232 -0.6429 5.2367 -2.829 4.4844 -0.6934 -4.0166 -2.7042 6.1787 5.4198 5.3129 -0.2746 -0.372 -4.3113 7.3039 6.5449 7.4871 0.466 0.3688 -5.2639 0.7877 -6.625 -4.8075 -7.5298 -5.7122 -7.0733 2.4267 3.7592 2.3359 3.5517 3.0133 1.7522 1.5003 2.7959 1.2182 0.316 -1.2029 -0.4048 -2.6427 -3.3581 -4.6741 -4.5293 -2.8892 -2.2176 6.0612 4.7521 5.6731 4.7097 6.1888 -0.5237 -0.6762 8.0387 6.6938 8.3646 0.6111 -6.9771 -3.7488 -5.3566 -7.7666 -4.763 -6.6022 1.6525 -1.3838 4.6959 0.2115 0.9199 -0.5155 2.3061 2.5955 1.7308 1.375 0.5547 -1.5144 -0.2044 -0.3222 1.4542 -1.5962 3.6325 -2.8037 -0.4341 -0.3111 1.9068 0.2279 3.586 -3.1804 -3.5963 0.2856 1.1331 -0.546 -0.0931 -4.3496 -4.7654 1.3231 -5.1421 1.0288 2.6037 2.0148 3.5897 3.2954 3.4056 2.948 2.5236 1.423 0.571 1.6737 0.2883 -0.3334 -1.1244 -0.026 0.6175 -0.4208 -1.5909 -2.5303 0.3997 -1.3631 -0.3677 0.6507 2.8618 -0.1584 4.5963 3.2566 2.9457 -2.5704 -3.34 1.4864 -1.4962 -0.6942 -5.3713 0.0288 2.8431 4.5865 4.0738 2.7706 0.2142 -0.0337 -1.8809 0.2309 2.16 -0.4114 -0.0353 0.2431 -1.0196 1.3095 -1.4761 0.7963 -0.4779 -0.8716 -0.0269 -0.0706 0.3293 0.7877 -0.285 -1.4693 -2.2209 -0.9946 0.5683 2.0431 0.9911 -1.387 0.9551 -1.2795 0.2833 -0.6404 1.1652 -1.2129 0.5407 0.0633 0.4598 0.228 0.0663 -0.1657 -0.2464 -0.8175 -1.8555 1.6327 2.2224 -1.7957 -2.3542 1.6078 0.6081 -0.881 -1.9099 -0.1102 1.0374 1.4085 0.0984 -1.7217 -1.7452 -3.2985 -2.031 -1.4991 1.3271 2.2635 2.8913 1.9268 1.8557 -2.3971 -1.9971 0.7881 -0.8599 -2.0825 0.704 0.2867 -0.4096 -0.5546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.17 02A7745300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.9222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12342043 65 12468894521623395096 12660671 118 17984707705771763143 12788726 201 17689415501231765827 12988421 55 18262779878783372045 14150023 79 18336548214230071987 14395042 70 18267590091783525107 14856354 85 16371005277846840704 15064986 96 18260839154913794403 15320295 40 13182744689725353670 15357212 105 17898583226525631972 15439362 3 18337112246557521259 15781502 589 18193830454105099801 15890870 6 18411703188379586445 15927050 60 18413105065641833975 16758388 162 18335132069028809304 21033648 29 18340196496690177696 21133665 82 18411425025418455134 22889206 1 18043813082873218275 3411729 13 18264208015612868627 3418910 222 16753530011620910544 376196 1 18130511915247819414 4144715 1 17906733953709158888 4408954 64 15651874207041609451 4516262 110 18336538340495839493 5109719 28 18339091393225498299 5219985 13 18340486763707230805 5265222 85 18410016576017591248 563151 97 18412255165113176831 6086070 43 16271644619869585992 6371380 46 18412268341903762612 9981440 41 18336554901852705467 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 801.22 20.28 7.94 1.74 17.17 12.46 0.33 -28.91 -0.08 -5.28 2.16 -0.62 0.87 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1702.059 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 447.2 Conformer RMSD 7 2009.12.17 1.6 Diverse Conformer ID List 6 2012.02.08 2 177 16 189 3 106 147 25 198 196 62 41 84 90 201 160 145 193 133 165 35 51 185 188 137 151 119 178 61 161 124 20 72 77 158 155 56 143 187 183 202 168 42 95 186 64 180 162 78 199 152 154 45 65 67 93 114 53 136 94 60 170 176 121 104 118 149 159 195 66 146 110 132 129 174 109 108 83 126 24 69 131 197 150 74 102 141 32 89 82 21 7 190 182 107 117 80 116 171 36 144 179 38 164 87 50 200 71 55 73 175 100 34 96 139 57 99 163 113 13 111 98 79 130 103 184 47 166 192 85 101 18 173 157 76 127 138 191 6 181 194 97 27 70 86 9 142 153 54 40 140 1 112 81 58 125 5 134 15 49 88 75 19 48 128 105 26 12 59 37 52 92 172 39 169 10 167 91 17 123 115 33 23 68 148 120 4 46 43 8 156 11 63 135 14 31 28 30 44 29 22 122 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.18 12 0.27 13 0.27 14 0.42 15 0.27 17 -0.14 18 0.3 19 0.45 2 -0.18 20 -0.14 21 0.3 22 0.28 23 -0.15 24 -0.15 25 0.06 26 -0.15 27 -0.15 28 0.54 29 -0.15 3 -0.18 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 0.09 35 0.18 36 -0.15 37 -0.15 38 0.18 39 -0.15 4 -0.56 40 -0.15 5 -0.57 59 0.15 6 -0.57 60 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 6 17 23 24 29 30 31 rings 6 20 26 27 32 33 35 rings 6 34 36 37 38 39 40 rings 6 4 8 14 18 21 22 rings 6 7 9 10 11 12 13 rings 40 1 0 1 0 0 0 0 1 2