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15 19 1 1 16 14 20 22 45 1 1 17 1 21 18 46 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 2.8752 0.3505 -0.4766 -1.1029 -3.4337 3.2482 0.7664 -4.6608 1.4199 1.9345 0.8425 2.29 1.0767 -0.1589 1.4973 -1.1404 3.6301 2.7881 0.1538 -0.485 4.3117 -2.3113 1.3553 5.1901 3.2765 -3.5134 2.1997 -0.251 -4.7721 -5.8702 -5.9532 -7.0708 -7.2458 2.1439 3.2274 3.8683 0.8816 2.4768 3.2616 2.2519 0.2203 1.2368 0.4006 -0.7208 -1.5145 4.393 3.3337 4.9605 -2.0542 -2.5918 0.5486 1.9014 5.7483 5.9194 4.6014 2.7123 3.7782 2.5808 0.0451 -1.341 0.0974 -4.9141 -3.8624 -5.7303 -6.0405 -6.0732 -5.749 -6.9272 -7.9793 -8.0577 -7.5346 1.4176 3.5065 4.733 -2.2786 -1.1775 -2.8269 2.6836 1.8531 3.9843 1.377 0.4599 -3.1912 -1.9181 -1.0082 -3.9406 -3.2094 -0.5423 0.1869 0.5081 -1.1597 0.0729 -1.7958 1.6191 -1.5867 -0.0583 2.4783 -2.8155 -1.8676 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MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17895758365929827356 10074138 170 17398366007425971824 10305334 12 17754713234343399488 10675989 125 18341615978912913601 10721379 63 18410011022582576017 10930396 42 18267567050238861586 11578080 2 17314807406303031902 11763715 3 17829888733318304962 12166972 35 18059579048912109835 12788726 201 17471300552365557880 13140716 1 18261953071634865480 13150687 139 18128825328872698492 13540713 4 18043830876985249555 13692114 37 17983847063292624732 14068700 675 17987522524157768232 15001296 14 18411975901933651975 15439362 3 18338521940249121932 15664445 248 18341896247272046494 15927050 60 18055351598206857654 17980427 26 18189598592240775118 18681886 176 18130786724461653335 20775438 99 18196644310054577359 22182313 1 17971494024136864257 23559900 14 17988918938849141625 3004659 81 18271803489756568139 376196 1 18053374689459590848 59444896 2 17693051518007760386 6004065 56 18412830179481701270 6086070 43 18193266404571017621 6669772 16 18262234555101140737 6700243 42 17556033385215249166 70251023 43 18342746178276223473 9981440 41 17766837608881125416 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 695.69 11.94 5.87 2.32 27.54 5.42 -0.33 0.12 3.94 -10.34 -2.61 -2.18 -2.96 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1484.533 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 17 21 38 19 7 34 18 44 5 22 3 52 15 42 10 28 45 54 26 41 14 25 30 43 8 48 31 35 33 39 51 9 2 32 49 53 50 16 46 36 24 29 11 23 6 4 40 27 13 12 37 47 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.56 10 0.38 11 0.2 12 -0.2 13 -0.2 15 -0.03 16 0.06 17 0.42 18 -0.29 19 0.66 2 -0.43 20 0.57 22 0.06 23 0.48 26 0.57 27 -0.04 28 0.28 29 0.3 3 -0.57 30 0.3 34 -0.15 35 -0.15 36 -0.01 37 0.1 39 0.1 4 -0.57 40 0.1 41 0.1 42 0.1 47 0.15 5 -0.57 6 -0.28 7 -0.47 72 0.15 73 0.15 74 0.15 8 -0.66 9 -0.19 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 21 24 25 hydrophobe 5 6 27 34 35 36 rings 6 1 10 11 15 17 18 rings 6 7 11 14 15 16 20 rings 6 8 29 30 31 32 33 rings 36 4 4 0 0 0 0 0 1 2