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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 6.8648 -1.0925 -4.3595 -1.4022 -1.6275 3.1234 -2.7219 5.7898 0.3692 -0.2409 -0.6843 1.6426 0.7668 -2.6353 -2.014 1.9727 2.8004 -0.6053 -3.3424 -1.9229 -1.8909 -3.1182 -3.547 -3.6832 4.2767 -4.172 -3.4808 0.421 -2.1895 0.1369 5.5696 -1.1496 7.8116 7.0755 -2.7409 0.3846 -0.2832 1.0122 1.4173 -0.0818 1.9968 -3.4842 2.5583 3.6624 2.2322 1.7038 -4.0407 -3.7162 -2.4093 -3.281 -4.5416 -2.8106 -2.8488 -4.477 4.3661 4.1528 -5.2598 -3.9361 -2.4376 -3.9729 1.4317 -3.2133 0.936 -4.6523 8.8264 7.433 -2.7595 -3.0513 -3.4364 1.9703 3.8293 -0.0605 -6.3527 1.6599 0.9208 -1.8747 -0.1725 0.1285 1.3554 -0.97 -0.323 0.5317 0.5952 -0.7144 1.4751 0.6725 -2.3496 3.1726 2.9273 -2.8876 0.6152 2.8111 4.6616 1.8134 5.0961 4.1419 -3.2008 -4.2257 -4.5406 1.098 -5.0451 0.5406 -0.4903 -6.8091 2.2455 1.145 -0.3684 -0.4845 0.9971 -1.2886 0.7247 1.6059 0.2366 1.6096 2.4658 2.6314 -1.9705 0.1328 1.6433 2.3679 2.0994 5.2951 4.8169 2.1765 2.7016 4.9742 6.1429 4.4425 4.1017 -2.8338 -4.5539 -5.1864 -0.0313 0.5222 -1.5021 -7.8702 -6.7418 -6.2973 -0.5021 -0.104 -2.5123 0.9324 -0.7538 0.3865 -0.5006 0.4653 -0.3943 -1.1621 -0.3458 -1.1529 1.0485 -0.9943 -0.6328 1.1093 -1.0235 0.0428 0.1698 -0.2422 -0.0844 -2.4445 1.6419 0.0426 0.4987 1.4202 2.3773 0.5095 0.2003 0.8002 0.2098 0.6426 -0.4719 0.0736 0.7503 -1.0551 -2.2392 1.6291 -2.2152 1.5661 -0.7787 -0.3167 -1.5468 -1.5429 2.167 0.7234 -0.4724 -0.6553 -3.1264 -2.7858 1.7749 2.029 -0.2748 -0.6979 1.5319 -0.1347 1.4869 1.6327 2.5295 3.3532 0.6592 0.0703 1.156 -3.4391 -0.8425 0.2095 1.0201 -0.2979 1.4241 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B6200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18193864582310138609 10411042 1 17832426775654631262 10985338 8 15836483991757081024 11007060 377 18272656701272416288 11763715 3 17759544539305625124 12293681 160 18196344070955769367 12741549 16 17554057919165524587 12788726 201 18271227405276528853 131258 43 17620207859082179572 13140716 1 18050851318852859589 13540713 5 17839722787345844789 140371 6 18339927146189599789 14713325 29 18341054115880375976 14790565 3 18194119612561024480 14856354 85 18411422834737149596 15064981 194 18189626101981384980 15160630 1 18195547904309907566 15200665 1 18335703879087974200 15230672 131 18264493885179990510 15324884 4 16738905979133111421 15361156 5 18128814325967910596 15927050 60 18197778804159005767 16090146 7 18333448746564296733 16114785 44 18342468032089019673 16990350 14 17548143234315280480 17980427 26 17908133287838655421 18393751 57 18265627484850573201 19304152 47 18264499381947377985 19319366 153 18054229825822088985 19958102 18 18335411332560956036 21120745 212 17977122467141270980 21130935 74 16461934052010325307 21639891 77 18048312538020326947 23559900 14 18266165318504465196 283562 15 18340759387093870397 4058900 60 18266736883534333460 4073 2 18411698808303585592 4144715 1 18341615967013987288 4409770 3 18188480406332755087 563151 40 18272091539553301153 563151 97 18265321816702502941 59755656 520 18411136905241081244 6058803 2 17623832545540151973 6673363 416 17690295116000326172 6697151 62 17548117279316129831 6703917 75 18339379473614483712 70251023 43 17323235291167653754 77188 2 17690284136886224504 79837 15 18410293609976603274 9896288 288 18340497681619501793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.6 12.51 9.21 1.59 34.96 13.26 0.34 -11.28 0.18 -16.68 -5.37 -2.09 -0.99 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1482.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 6 20 28 34 32 39 45 25 35 10 44 30 33 26 13 7 43 21 31 24 2 4 22 38 27 29 42 23 41 15 40 8 14 17 36 9 5 11 19 18 3 12 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.27 17 0.27 19 0.06 2 -0.57 20 0.57 21 -0.15 22 0.28 25 0.45 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.2 32 0.08 33 -0.11 34 0.08 35 0.28 4 -0.36 48 0.27 5 -0.66 6 -0.81 61 0.15 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 7 0.03 8 -0.57 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 acceptor 5 1 8 31 33 34 rings 5 19 23 24 26 27 rings 5 7 11 15 18 21 rings 6 18 21 28 29 30 32 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 35 1 1 0 0 0 0 0 1 1