69571704 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 16 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 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 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 17 18 18 19 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 34 34 35 35 35 36 36 37 37 37 38 38 38 39 5 6 9 30 12 48 14 50 20 10 13 15 15 21 19 20 11 14 40 12 41 42 13 43 44 45 46 47 16 18 49 20 22 24 25 19 23 21 51 26 27 28 29 52 53 54 55 56 57 31 58 32 59 34 35 36 60 61 62 63 33 37 33 38 64 39 65 66 67 68 39 69 70 71 72 73 74 75 76 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 7 11 14 40 1 1 12 2 13 11 43 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 -1.5328 6.0967 4.188 -1.754 -2.7734 -0.5073 4.564 2.4227 -0.8606 5.3209 6.7412 6.51 5.3571 5.3643 3.2159 2.7618 -2.3268 1.4064 0.5585 -1.6722 1.1111 -3.7226 0.9053 -2.4937 -1.3259 -4.1975 -4.5187 1.0324 0.2879 -1.9717 -5.4684 -5.7897 -6.2645 0.542 1.688 -0.2025 -5.976 -6.6407 -0.0755 4.8971 7.3462 7.2452 7.4027 5.7352 4.7817 5.4279 6.2158 5.9232 3.4386 4.2411 0.5234 -2.9014 -3.1765 -1.5335 -1.2398 -1.6282 -0.3304 -3.6048 -4.1799 0.1938 -2.6033 -2.5439 -1.0873 -7.2552 0.6348 2.7775 1.3844 1.3923 -0.6795 -6.7297 -5.1654 -6.4256 -7.7039 -6.511 -6.3739 -0.4563 0.4928 1.4572 2.8842 -1.9234 -0.2193 0.5468 0.7584 1.6258 -0.0659 1.9637 1.6772 0.7308 -0.1447 2.1954 0.5529 -0.756 0.1958 -0.9781 0.1002 -0.6964 1.3708 0.6812 -2.3384 -0.6594 1.3083 1.9051 -0.1 -3.1382 -2.8443 2.1699 2.3479 0.3429 1.5668 -4.4441 -2.6301 -4.1502 3.657 -0.4923 -4.9501 2.8291 1.1744 2.6034 0.1539 -0.9727 -0.5358 1.2554 2.8286 0.811 -1.5947 3.021 2.2665 -0.067 -1.5026 -1.0784 2.0769 1.8225 0.8995 2.5272 -1.0667 -2.2501 2.5392 2.203 2.7994 1.9124 -5.0812 -2.6911 -1.6046 -3.231 -4.5455 4.0783 4.3903 3.5299 -0.2652 -1.5577 -0.3115 -5.9671 -2.2434 2.6051 -2.1365 0.3531 -2.4908 -3.268 0.1284 -0.3072 -0.7458 -0.2396 0.2873 1.453 0.9685 -1.7467 -0.0895 -0.0688 1.3807 -0.2855 -0.5132 0.2865 -0.5137 0.9775 -0.2685 2.6695 1.7706 1.4487 0.1398 0.867 -1.4124 -1.8335 1.0823 -0.2267 0.2444 0.8589 2.1112 -1.4207 1.5858 -1.1227 -0.285 0.2856 -0.4775 0.5807 1.711 0.3583 1.8154 -2.3052 -2.0173 3.3108 0.062 -3.0978 -0.6506 3.4974 2.508 2.994 0.9985 2.6909 1.9754 2.1116 -0.2204 -2.3179 -2.6468 -0.9136 -1.7822 -0.0414 1.7344 2.0328 2.3459 2.9795 -2.3126 0.9119 1.6575 2.5755 -0.9903 -0.9041 -2.1688 -0.292 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0425947800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 164.8462 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.991 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17988347244363216403 10906281 52 17969243199354900077 11007060 377 18130227193365471168 11297750 10 17318734556452092878 12422481 6 17312825999833644764 12788726 201 17906177604930749330 14790565 3 18410019861451347108 15420108 30 18411415098794342459 15775530 1 17608082075082523444 15840311 113 17904216832786986513 16112460 7 18411973659612836594 17913733 40 18336818697994848028 18393751 57 18259706709455394563 20511986 3 18130218255960742025 21033648 29 18341886403608190960 21424621 283 18202558497464353776 21756936 100 18059567027425346162 21792965 68 17987796445305623968 23569917 315 18413112770612956246 3411729 13 18336834078278107547 4058900 60 18337687342435382027 4112364 45 17911248222357202233 5171179 24 17830737547747028959 563151 74 18339367353463947737 57527293 21 17240773916623398204 57527306 92 17275098461834566465 59755656 520 18342450469930887766 6058803 2 17754737453679350078 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 762.16 14.78 4.75 2.42 2.6 6.01 0.5 -16.66 -4.23 0.87 -0.02 -0.1 -0.61 -2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1626.867 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 428 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 144 103 167 165 54 118 200 120 28 69 91 159 110 85 157 163 113 20 76 181 135 25 12 129 194 64 45 198 170 138 26 47 15 71 197 99 87 184 179 101 203 145 105 84 83 2 68 178 53 62 109 160 204 195 66 93 122 89 65 35 3 8 46 152 37 141 59 177 164 189 42 95 108 188 24 146 137 187 78 40 82 77 33 32 155 158 55 117 60 88 39 7 142 169 79 106 63 51 176 121 50 97 168 38 182 166 30 44 19 196 21 151 161 23 52 100 185 49 133 139 13 205 58 153 154 131 67 22 123 72 180 81 201 143 162 186 6 132 149 174 94 126 199 171 56 107 27 193 173 43 14 18 115 134 150 92 104 183 190 102 31 148 127 16 111 140 98 130 57 128 36 86 192 136 112 10 73 11 70 202 61 41 29 119 34 172 9 5 74 75 125 116 17 191 114 90 156 80 48 96 124 147 4 175 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 1.33 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 17 0.2 19 0.2 2 -0.68 20 0.75 21 0.16 22 -0.14 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.11 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 0.14 38 0.14 39 -0.15 4 -0.57 48 0.4 49 0.15 5 -0.65 50 0.4 51 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 64 0.15 65 0.15 69 0.15 7 -0.84 76 0.15 8 -0.62 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 17 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 26 27 31 32 33 rings 6 23 28 29 34 36 39 rings 6 8 15 16 18 19 21 rings 39 2 2 0 0 0 0 0 1 1