71406433 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 8 14 17 11 6 9 21 7 8 12 8 10 11 13 14 19 20 11 22 15 23 16 24 25 26 16 27 28 18 29 30 31 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.083 4.3785 -2.2947 1.6692 -1.931 0.3197 -2.5608 -0.4661 2.5803 -0.3087 -1.7703 -2.6933 -3.9497 3.9995 -4.0779 -4.7049 5.6429 6.0843 2.535 2.3193 2.0362 0.2281 -2.2292 -4.4601 4.67 4.0616 -4.6679 -5.7828 6.3093 7.1154 5.4239 1.9311 -0.0085 -2.7955 -0.2927 0.7694 -0.4198 -0.4603 0.8475 -1.406 -1.5869 -1.7017 1.9434 -0.5202 -0.9267 1.8815 0.6521 0.4457 1.6476 -1.8787 -2.1512 0.6454 -2.5299 2.9147 -1.4674 -1.7957 -0.4397 2.7932 0.6067 -0.263 1.9357 2.3593 0.4266 -0.4261 -0.3167 0.3822 0.0826 0.2172 -0.1113 0.2558 0.3373 0.0292 -0.1473 0.1141 -0.2734 0.5914 -0.0479 -0.2411 -0.2479 -0.6248 -0.6512 1.0975 0.5075 -0.0057 0.2634 -0.4255 0.5838 1.5738 -0.0232 -0.3669 0.2263 -0.454 -1.1074 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441936100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 48.5479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.543 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334012791744713060 10411042 1 17906733957777720927 10730089 173 18411703184342328380 10906281 52 18201169762791527873 11578080 2 13972312780443456713 12236239 1 18040714762469475458 12390115 104 17987248741815923953 12403814 3 17676203537810067405 12788726 201 17702667635971590216 13897977 58 18409167714090343223 14528608 73 18410575098260377828 14790565 3 18125164827236462345 15196674 1 18338796715076175202 15415430 112 18412544331690323458 16945 1 18412535514707981723 17804303 29 18271801345971866705 17959699 21 18334859424689182604 19427546 20 18263644120523834967 200 152 10591753281737115771 20645477 56 18411419496713590251 20645477 70 16773523157851058286 20871999 31 18340200881666813054 21267235 1 18340490075396047831 21304253 335 18114751438529779956 22079108 93 16878235207176393384 23175994 123 16558745732721707971 23227448 37 18409449215190487340 23402539 116 18272075068574910095 23557571 272 18200883958435054998 23559900 14 18200587120286934952 245318 6 16881339296865849020 2748010 2 18052245482902371915 2838139 119 16881297205843027917 293599 30 18339643339419946329 3004659 81 18339080385815252890 3472631 163 18409452479455348684 34797466 226 17846508075416762404 34934 24 18407757023745465954 350125 39 18411418393772652265 3545911 37 18410858742295578782 4340502 62 16588032264367629705 474 4 17531253889629307460 5104073 3 18334575716181643042 543368 44 18336547204765122820 59755656 520 17095243623087295498 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 347.84 11.63 2.32 0.69 17.05 0.31 0 -5.12 2.03 -1.07 0.09 0.22 -0.02 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 740.827 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 192.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 39 44 27 79 54 76 16 37 10 60 42 11 59 12 64 67 23 82 58 34 65 13 6 63 57 48 83 22 55 40 68 61 45 9 5 50 86 84 74 75 71 43 91 77 4 80 70 52 87 51 30 81 3 56 15 17 18 72 28 90 47 41 20 66 7 53 78 32 33 69 88 62 29 46 73 85 21 89 38 19 24 2 36 31 35 26 8 25 14 49 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.57 10 -0.14 11 0.47 12 -0.15 13 -0.15 14 0.28 15 -0.15 16 -0.15 17 -0.07 18 -0.3 2 -0.36 21 0.4 22 0.15 23 0.15 24 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.87 5 0.09 6 0.11 7 0.09 8 0.47 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 5 6 7 8 10 11 rings 6 5 7 12 13 15 16 rings 18 0 0 0 0 0 0 0 1 3