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55 56 57 58 59 60 61 62 -7.2061 10.8805 9.2469 9.6984 1.7832 0.0424 -4.2001 -4.7891 4.1856 -6.0784 5.099 -4.5607 -2.1009 -3.4807 -5.8401 -4.2873 -0.3715 -1.6805 0.5021 -1.2421 -8.2346 -7.4475 0.0667 -9.6368 -8.0892 2.7686 6.4592 -4.4723 -10.2466 -9.4848 4.0956 -0.9446 8.6608 7.3202 6.9008 9.1213 8.2414 9.6021 -0.281 -3.6033 -3.2808 -4.9783 -2.3747 -1.5716 0.7041 -10.238 -7.5038 2.5361 2.867 -11.3309 -9.9766 -1.405 -1.7199 4.8421 6.9623 6.2832 10.1618 8.6012 0.1965 0.5071 -1.009 -4.2961 0.2178 -1.9514 -3.3693 -2.4436 1.2478 2.6845 2.9579 2.5967 1.8174 -1.887 -0.2165 -0.2051 -0.0615 -0.5308 -0.7271 0.7125 1.5448 1.0993 0.824 -0.7872 -1.0152 -2.0666 -0.342 -1.0497 -3.1911 0.2457 -0.1184 2.1645 -2.1742 -3.232 0.7228 3.6847 -1.067 -1.1649 1.023 0.0758 1.1207 -2.1843 5.0452 -1.1839 0.5827 0.4712 1.6209 -1.6937 -0.9169 -0.2274 -4.0231 -0.6953 0.0823 -2.2209 -4.0983 3.5063 3.6926 -1.08 -2.056 1.8723 0.1705 2.0102 5.2336 5.096 5.8378 3.9096 -0.6174 0.2116 0.3693 -1.5459 -0.4783 1.1438 -2.3935 -0.2266 0.3765 0.3575 -0.3724 -0.5044 0.0755 0.269 -0.209 -1.7038 0.5228 0.7075 -0.2915 -0.7369 0.0109 0.4904 -0.9215 0.0748 1.0535 -0.7205 0.0054 -1.3247 0.6367 1.1203 -0.1712 1.3878 0.0916 -0.2811 0.6542 0.7457 1.0268 -0.2095 1.3766 1.1316 -2.1131 -2.5207 1.3606 -1.2379 -1.5868 -0.3008 1.4344 -0.2053 -1.7993 0.6958 1.5541 2.3658 0.6111 -0.8463 -0.7908 0.9059 1.0439 1.536 0.4093 2.1352 1.5713 -2.1757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004A078F00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.9498 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.043 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10533779 47 17775571918983825262 11061554 47 11959737053209044923 11456790 92 16988564606565531090 12013929 2 18333445457668945103 12013929 94 18412266117659459262 12082328 90 18335134271898288445 12522641 33 12829481545594575025 12539745 222 18408323268355859605 12741549 16 18202005456655138657 12758862 56 18339073899844775067 14202775 3 18334580152430107466 14344974 52 9295285037178182147 15065858 18 18408317800207844246 15183329 4 15574712478875769540 15247644 1 18335140951802568099 15461852 350 17603585218669657063 15510794 2 18409167718443826510 1754911 235 10881397647101534474 1818759 1 18335421279067474690 19301679 30 18200601302184134406 20105231 36 18408040727589170387 2026 5 18408321073190052594 20721686 146 9871478607934367787 20771845 65 18412546548237190472 20982279 24 18334590043871380114 21102433 48 17988921224068104311 212700 22 18408599279738797210 21362267 20 18270678792051854775 21362267 313 11815631748611890806 21792961 116 18340762668258915541 21895431 317 17749379348570666082 21927370 108 18202285797011390161 232437 2 18335139803985268974 23569917 315 18409454653131462254 23576562 1 11891628974110913819 2851757 41 18334864943474764667 54039377 194 18410012152264164415 9937071 3 18343303669637857042 9953998 17 13614518562955082069 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 745.32 39.83 4.12 1.27 43.87 3 -0.3 -45.09 5.38 -1.6 1.53 -0.97 0.71 4.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1607.194 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 414.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 5 69 87 34 56 41 14 12 61 78 52 38 2 82 59 40 74 70 54 51 63 83 43 76 47 35 39 84 71 49 79 53 18 45 8 6 73 65 75 22 58 86 20 13 32 64 50 81 28 88 67 19 33 55 37 42 36 66 44 31 10 85 21 26 25 57 62 29 89 17 68 30 46 60 16 7 90 23 11 27 3 9 48 77 24 15 80 72 1 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.08 10 -0.57 11 -0.55 12 -0.09 13 0.03 14 -0.18 15 0.33 16 0.2 17 0.08 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 0.04 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 0.34 27 0.12 28 0.66 29 -0.15 3 -0.34 30 -0.15 31 0.57 32 0.28 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 1.16 4 -0.34 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 50 0.15 51 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 62 0.5 7 -0.65 8 -0.57 9 -0.57 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 12 1 10 acceptor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 28 anion 5 1 10 15 21 22 rings 6 13 17 18 19 20 23 rings 6 21 22 24 25 29 30 rings 6 27 33 34 35 36 37 rings 39 0 0 0 1 0 1 0 1 2