68319976 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 8 8 8 8 8 8 7 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 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 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 22 22 22 23 23 23 24 25 26 26 27 27 28 30 30 31 31 32 32 33 14 16 13 40 15 41 17 44 29 55 29 14 18 19 19 20 18 25 21 22 47 21 25 24 27 49 14 15 34 35 16 36 17 37 38 39 20 42 21 23 29 43 24 45 46 26 48 28 50 28 30 31 32 51 33 52 33 53 54 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 13 2 14 15 34 3 1 14 1 7 13 35 1 1 15 3 13 16 36 3 1 16 1 15 17 37 1 1 22 10 29 23 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 5.1207 5.3438 4.2328 6.9909 -4.8391 -3.4772 2.8307 0.9523 2.0466 -1.6154 -0.3124 -3.0657 4.4964 4.2776 5.1997 5.9602 6.2981 1.8895 2.2203 0.7322 -0.3982 -2.8093 -3.5163 -3.9119 0.887 -5.0671 -3.6543 -4.9186 -3.7118 -3.1693 -5.7409 -4.0024 -5.2688 3.5634 4.5586 5.875 6.8742 6.9312 5.393 4.8746 3.7426 2.7423 -2.5783 7.1975 -4.4211 -2.875 -1.6414 0.919 -2.1412 -5.9288 -2.1835 -6.7301 -3.6557 -5.8985 -5.4222 -0.1407 0.1669 2.6078 0.8924 -3.1588 -1.8503 -0.5773 -0.2059 -2.2725 -1.7031 -2.7827 0.7095 0.6542 -0.4483 1.7553 0.975 1.7495 -1.4059 0.1227 -1.1604 -1.8886 -2.4253 -1.7601 -0.3303 -2.9171 0.1943 1.9056 1.6086 -2.4272 3.2141 2.668 4.2486 3.982 0.9893 -1.4429 2.3652 0.543 2.6126 2.0868 -0.5637 3.0437 0.8546 -3.4747 1.4134 -2.3236 -1.7856 -0.9856 -3.6413 0.6163 -0.3759 3.4224 2.4744 5.2768 4.8031 -3.1575 0.7533 -2.4574 -0.0486 2.5685 1.2389 2.4959 0.0485 1.19 -1.5045 0.5495 -1.1425 -0.9596 -1.4189 -0.3752 -0.6492 0.4144 1.6755 -0.4926 1.0552 0.229 -0.1283 0.2237 -0.9625 -0.6818 -1.7584 -0.1498 -0.6154 -0.1018 1.442 -0.7187 0.3305 -0.2833 0.2336 -1.8846 -0.7402 -1.2575 -0.013 1.4483 2.1905 -2.8954 -0.7663 1.656 0.0022 3.3632 -1.2239 -1.8527 1.2662 -2.5654 -1.3575 0.1704 -1.1208 0.7354 -0.3495 0.5658 2.0277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04127AE800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.3194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 112.413 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17547568180858889873 11578080 2 18265917777521217015 11621639 148 17692527137061571819 11720765 8 17337875924289128302 12107183 9 18043799888976122226 12107698 1 18042968868496034579 12403259 118 18334573594462425670 12422481 6 18334569127960110750 13383665 225 18190770620702947967 13726171 33 18411428305781958880 14251764 75 17910398291025970969 14347329 18 18412259519334068184 14395042 24 18113912598075035977 14739800 52 18335127670612688650 14747281 78 17486228725216053301 15001296 14 18188493587223863828 15604295 49 18125435565871391672 15968369 153 18269837695540885749 16067690 210 18114172060099851297 18608769 82 18341894109058399283 19246450 95 16958409203099003464 19304671 126 17202766981922014808 19309040 13 17702098067785146301 20691028 202 18265334998020599637 20715895 44 18272646840765807512 21033648 29 18343302595689901966 21859007 373 18342735196762116620 23559900 14 18125721184510075278 23569914 152 16838273229690065036 23569943 247 15793105162075754002 249057 25 17603862360203843806 2838139 119 18341888567648767438 3552219 110 17129584816055932471 392239 28 16732699467373312588 4144715 1 18261119569044366162 44249763 50 17845922039607572796 5104073 3 18113612374600994050 5776283 40 17907316363436446191 6376802 137 17171257405869725739 6700243 42 17694823938798962567 7288768 16 18115029594076505745 7808743 9 18409165472681962569 9555976 147 18113894992049353738 9849439 229 18046062658457962765 9981440 41 18335701620394515123 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 614.02 16.71 4.71 1.74 14.56 1.98 0.4 13.95 3.72 -7.67 -0.14 1.99 -0.66 2.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1353.074 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 77 41 168 89 28 54 37 157 52 44 86 18 15 170 112 104 95 117 23 78 51 125 165 146 139 108 159 130 99 111 96 148 119 110 145 22 69 137 142 152 118 19 109 80 67 39 42 124 115 150 49 26 24 85 164 72 81 100 98 58 88 31 144 92 20 43 56 162 32 169 120 76 90 172 97 121 103 132 94 84 122 133 74 55 91 171 62 123 105 17 166 102 173 141 53 30 129 59 29 127 16 149 63 143 27 57 47 140 158 138 156 114 33 116 160 136 45 131 128 73 155 65 101 126 151 9 46 40 75 64 21 161 66 106 154 135 11 48 167 2 113 36 153 82 12 68 13 93 5 50 61 71 6 34 147 70 25 4 38 83 163 14 60 35 87 79 3 134 8 107 7 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.56 10 -0.87 11 -0.62 12 0.03 13 0.28 14 0.54 15 0.28 16 0.28 17 0.28 18 0.11 19 0.04 2 -0.68 20 0.23 21 0.41 22 0.43 23 0.18 24 -0.33 25 0.47 26 -0.15 27 -0.15 29 0.66 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.68 40 0.4 41 0.4 42 0.15 44 0.4 47 0.4 48 0.15 49 0.27 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.57 7 0.05 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 22 1 1 acceptor 1 10 cation 1 10 donor 1 12 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 29 anion 3 7 8 19 cation 3 7 9 18 cation 3 9 11 25 cation 5 1 13 14 15 16 rings 5 12 24 26 27 28 rings 5 7 8 18 19 20 rings 6 27 28 30 31 32 33 rings 6 9 11 18 20 21 25 rings 33 5 3 2 0 0 0 0 1 3