53101406 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 16 16 8 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 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 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 26 26 27 27 28 30 31 31 32 33 33 3 4 8 15 15 17 27 33 30 33 29 10 11 26 29 53 12 34 35 13 36 37 14 38 39 14 40 41 42 43 16 18 44 18 19 45 20 21 23 46 24 47 23 24 29 48 49 26 28 31 50 51 28 30 52 32 32 54 55 56 57 2 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 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 6.0039 3.1682 7.0322 5.3132 -6.7099 -7.9829 -3.6668 6.625 -3.6961 5.6291 7.4885 6.3573 8.2426 7.2842 4.7906 4.8718 2.5696 3.5851 1.1415 0.5433 0.3601 -1.6178 -0.8364 -1.0195 -5.8955 -5.1138 -6.6085 -5.8765 -3.0558 -7.3355 -6.6383 -7.3708 -7.5819 4.9595 5.0283 8.2203 6.8833 5.6292 6.9473 8.849 8.9325 6.6872 7.8521 5.8045 3.4224 1.136 0.8042 -1.2825 -1.593 -5.4607 -5.2601 -5.308 -3.1558 -6.6493 -7.9445 -8.4802 -7.063 0.3234 -0.2238 -0.5827 1.2017 3.19 2.3132 -2.8878 1.2554 -1.2348 2.1241 0.5104 3.1365 1.4995 2.4431 -0.6283 -1.6474 -1.4136 -2.1024 -1.5735 -2.7953 -0.5065 -1.8828 -2.95 -0.6611 -0.3571 -1.2946 1.8366 1.0147 -2.0454 1.336 -0.8685 -0.0141 3.4851 1.5195 2.6698 -0.1011 -0.1414 3.7524 3.8121 0.9563 2.0887 1.8771 3.1915 -2.0628 -2.8977 -3.6379 0.4542 -3.9113 0.2041 -2.327 -1.0326 1.4244 -0.596 -1.9365 -0.4044 3.9834 4.169 -1.6605 -1.1714 -2.1237 -2.5794 0.3342 -1.5147 -0.2252 -0.3628 1.4008 0.3314 0.6004 1.2092 1.4829 2.2041 -0.8017 0.1216 -0.0952 0.5307 0.044 -0.2644 0.4873 0.3133 -0.1298 0.6217 0.8011 1.6754 0.2323 1.0644 0.4562 -0.8235 -0.2775 -1.1052 -0.7761 0.9523 -0.4033 0.0639 1.2359 1.7485 0.5771 2.2161 0.8658 2.9296 2.7678 0.4796 1.2476 -0.6127 0.7371 -0.3712 0.9413 1.5521 2.7295 1.8925 1.9741 -0.4809 -1.9381 -0.3939 -1.4576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A435E00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.5054 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.998 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18261662689482116861 10533779 1 18042394752424956813 10554248 39 18200032824534561047 10625338 131 18040437693834201437 11007060 377 18412270553669625859 11386260 185 17703522047523689100 11456790 92 17240766211721399872 11476731 118 18411418406199053561 11497681 19 10592041375506986618 11621639 208 9870879408843122468 125118 31 18186805777124551374 13560911 23 17095532850479604875 13782708 43 11023822843214612659 14211702 104 8935005858147969298 14268113 111 18261101959368067533 14400156 413 17917992798533237944 14598715 104 18410290332863926097 15289351 153 18202001002620207912 15400415 2 18334304145352927163 16994733 274 18259703397850960819 17686467 74 18335144237551970987 195137 95 18409442596561591896 20511986 3 18410012139116038107 20691028 202 18334296478508431023 21150785 3 15554452920028755546 21223535 225 18341325682256791493 21424621 283 18186524293648071043 21585481 151 8142093077895072165 21792934 111 18186512194877899250 21792965 106 18190738640049842537 21814621 53 17967824820617604915 22033318 11 16805328807584642332 23522609 53 16299535922709745150 23569943 247 9725431582793689364 23576562 1 18200027477737231037 2748736 6 18334857191316608335 3504750 166 11530483342344813995 3918712 181 18341044130113724465 393628 179 18410285918007252201 393628 194 18189906327618608045 397638 5 18408876335319988056 3991529 202 15358799120617327545 4169191 19 18273218595022105305 445580 167 16702306771179423266 44880568 143 17203059477932318801 57366028 249 17845931970352891457 5937810 71 17917717864559506609 6289498 60 18260547844320083704 6328613 192 18187089434219052487 636775 8 9295296066754133248 9896288 288 10809606110004711719 999808 66 7997973466461668843 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 647.51 29.86 3.83 1.69 9.48 1.59 0.38 28.21 1.61 2.55 -0.49 -2.28 0.73 4.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1387.12 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 361.1 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 5 41 100 10 106 143 9 31 155 42 49 110 157 47 140 45 43 68 87 93 119 17 63 136 74 129 146 8 34 66 151 21 137 149 115 37 102 91 104 120 19 70 112 142 2 57 150 158 99 56 62 90 50 61 65 36 107 83 105 67 139 145 127 44 125 92 126 101 122 26 22 98 153 81 95 123 86 1 109 132 14 141 40 144 108 23 159 135 76 73 16 48 29 133 33 24 18 130 147 138 52 89 154 51 12 152 39 55 96 28 114 15 148 54 59 88 6 25 30 46 79 116 124 11 156 7 121 111 77 38 32 118 69 134 117 84 72 85 4 113 128 53 13 80 78 97 131 20 103 27 58 75 71 3 35 94 82 60 64 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 1.5 10 0.36 11 0.36 15 -0.02 16 -0.15 17 -0.01 18 -0.15 19 0.05 2 -0.08 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.14 26 0.44 27 0.08 28 -0.15 29 0.54 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 0.56 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 52 0.15 53 0.37 54 0.15 55 0.15 6 -0.36 7 -0.57 8 -0.85 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 15 16 17 18 rings 5 5 6 27 30 33 rings 6 19 20 21 22 23 24 rings 6 25 27 28 30 31 32 rings 6 8 10 11 12 13 14 rings 33 0 0 0 0 0 0 0 1 2