60265002 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 16 9 9 8 8 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 20 23 23 23 7 8 12 12 15 33 10 11 24 9 13 12 14 25 26 27 28 29 30 16 31 17 32 18 19 17 34 35 20 36 21 37 22 22 38 39 40 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 5.1611 4.7858 5.8553 -3.2483 -1.3638 0.033 -3.2143 -3.3586 -2.3759 -1.8923 -4.404 -1.2043 -4.4741 -2.5086 1.3269 -4.6069 -3.6242 2.4507 1.477 3.7244 2.7507 3.8745 4.836 -3.2734 -1.0533 -1.8299 -1.7611 -5.347 -4.4092 -4.3859 -5.2559 -1.7548 0.0171 -5.4769 -3.7286 2.3236 0.6573 2.8689 4.8592 3.9059 -0.6183 1.9501 0.9654 1.1052 -0.7641 -0.8558 2.3687 -0.0016 -0.9913 3.0571 3.2018 -0.869 -0.1384 -2.1178 -0.7253 -1.265 -2.2546 -0.7347 -0.5873 -0.6062 -0.4587 -0.4682 0.808 2.25 2.4423 4.0352 3.1925 2.6963 4.1829 3.3492 0.6151 -2.9012 -0.9411 -1.373 -3.1326 -0.8514 -0.5706 -0.351 -0.3665 0.7036 -0.6677 -1.0001 -2.6172 0.6725 1.9815 0.0981 0.0121 -0.1152 -0.1008 0.3158 0.4638 0.7555 -0.9414 -0.9125 0.6597 -1.7532 -1.7387 -0.1666 2.0396 0.3869 2.5932 1.7668 -1.7322 -1.0784 -0.0276 -0.1708 1.3951 0.2332 -0.021 1.5494 -0.9589 -0.9092 -0.9163 -2.3944 -2.3694 -1.2408 2.7435 3.6676 2.2165 -2.2964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0397922A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 71.2658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10615611 76 18113627758941596580 10670039 82 18411139126034221964 10871710 139 18334577911042130765 11049842 53 18054217739889801682 11089746 13 17749099016038924270 12390115 104 17702385057921526721 12596602 18 17603592915319629545 12616971 3 17822569396197114648 12623949 98 16340311422804629023 12788726 201 18410567410179221227 13590594 115 16880184504750239672 13761468 95 17902805054712440652 13994607 96 18186811249166178809 14187579 7 18340493369198646660 14251757 5 18272939310099153553 14739800 52 18263628728062822400 14840074 17 18041287556483314637 14848178 96 17240769549016341308 14910302 57 17489297620365294447 15021287 119 17534050875200902770 15806764 133 17274815878555567353 15961568 22 18053637425547107520 17818456 19 17765413371375778218 17870717 6 17561085825844505271 193927 3 15123521332371384286 20645477 70 15697993059608177194 20681651 13 16660357099871380811 20693207 138 17203322351173249490 21033648 144 17095522915914586078 21033650 10 18343590616222892776 21065201 7 17988063548145316858 21315763 76 17386280004304674676 21756936 100 18041571247235031097 21864079 5 18187651262637448424 22122407 14 16806438111890788509 22182313 1 16916769812770193618 22393880 68 17632287948169886454 22620623 9 17774425140986995629 23557571 272 17774139280579683321 23559900 14 17060326431611882322 268830 7 17603866667823861376 2838139 119 18262248819626891476 312425 83 18269850748035682142 3268164 11 18128512952154139151 34797466 226 17631448028665371944 376196 1 13842752919286575671 38570 142 17678766474087720996 393628 179 17834962245938882628 46194498 28 17417523752436717288 474 4 17095531733693136092 5104073 3 14923934648417592144 5281201 14 17418084455810727354 5895379 119 18340205172887845984 633830 44 17895482427588220858 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 445.91 12.59 2.75 2.19 9.46 2.08 0.13 1.76 -7.32 -5.31 -0.93 3.66 -0.02 -1.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 925.058 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 257.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 89 133 123 130 105 125 46 119 39 37 97 42 68 148 53 66 83 63 121 67 147 134 124 28 136 127 43 86 7 33 17 99 112 116 113 54 102 96 77 115 9 118 111 75 93 82 78 108 57 64 85 35 49 60 87 84 29 137 145 19 72 61 65 71 103 106 129 95 81 76 59 8 24 91 44 122 98 146 70 101 128 110 10 90 12 40 80 88 22 107 27 74 100 138 120 30 79 34 51 73 52 104 32 14 47 94 55 143 114 132 21 141 23 13 50 69 117 126 92 15 36 58 56 139 16 144 131 18 3 6 109 26 25 41 20 142 4 135 140 38 31 62 5 45 11 48 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.33 12 0.54 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.1 21 -0.15 22 -0.15 23 0.91 3 -0.34 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.55 7 0.28 8 0.08 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 10 11 hydrophobe 6 15 18 19 20 21 22 rings 6 8 9 13 14 16 17 rings 23 0 0 0 0 0 0 0 1 2