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0.6177 1.2741 0.1411 -1.421 0.1739 -2.2354 0.0115 -2.6735 -1.8037 -1.1179 -0.4845 0.9674 1.2791 0.2978 -2.8255 -2.2583 -1.5738 1.5287 -1.1461 -1.6347 3.6781 3.5464 3.5023 3.3495 2.1024 0.7516 2.0643 -1.1125 0.676 -0.3457 -1.4681 -2.389 2.5772 3.2277 2.8534 -3.1714 -3.627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396776700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.7356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10721379 63 15122934244321738066 11115154 58 17845947229327643729 11399939 17 16443329980084949697 11443803 9 16443352009600314684 11578080 2 16485542533393370275 12156800 1 13665099688742201764 12166972 35 16702307831883571949 12788726 201 17912095954253110204 13617811 41 17603586331219882557 13692114 37 17970054742616924675 13726171 33 16444208562563353796 14068700 675 15267065796708112134 14347329 18 17530692034132911089 15001296 14 18198887262883836205 15721738 202 17632580422805287753 18608769 82 18335701688907652949 19311894 1 17485101703748207864 19319366 153 18187642440959719390 20465049 17 18412826871718476199 20775438 99 18057583551082396991 22956985 138 16446408492573691515 244849 19 18196943377385364338 437795 51 18411421747561699597 513532 50 18410567409656904160 57527295 17 18195822773273658200 5776283 40 18339089314651776884 70251023 43 17702112378947771254 86090 222 18261104206035746457 9658208 31 18188208818027757971 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 770.05 15.52 4.13 2.89 31.78 1.47 -1.29 0.23 10.5 -3.88 -3.02 -3.08 -1.24 3.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1642.688 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 426.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 27 17 28 13 29 6 9 20 7 34 24 26 22 2 31 19 10 33 5 23 30 32 15 11 8 21 16 25 18 14 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.56 10 0.27 14 0.28 15 0.27 17 0.3 18 0.27 2 -0.57 20 0.3 21 0.71 22 0.42 23 -0.24 24 -0.05 25 -0.14 26 0.05 27 0.28 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.26 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 5 -0.66 6 0.05 73 0.15 74 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.4 83 0.15 84 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 6 cation 5 6 23 24 28 30 rings 6 25 26 31 32 36 37 rings 6 28 30 34 35 38 39 rings 6 7 8 9 11 12 13 rings 39 3 3 0 0 0 0 0 1 1