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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -5.5832 -3.1798 4.4208 4.3322 1.1347 5.7109 3.6 3.3923 2.3182 2.384 1.3832 4.5903 5.635 0.1476 3.9272 -1.1827 -1.7295 -3.1298 2.6656 4.751 -3.7961 -3.1441 2.2592 4.3446 3.0987 -5.1715 -3.3773 -2.9992 -2.9227 -5.7801 -3.3897 -3.608 -2.935 -4.9985 -3.1685 4.3475 3.0517 1.7481 2.5738 2.8251 2.181 0.4733 1.7936 5.7195 6.4622 -0.0189 0.495 6.5109 -1.8979 -1.1135 -1.7801 -1.0228 -3.763 1.9654 5.731 1.2891 4.9977 2.7823 -5.7876 -3.5558 -1.9175 -2.711 -6.8627 -3.5724 -3.0002 -2.7568 -4.3594 3.3759 2.9173 -0.3226 1.2038 1.4931 0.6741 0.1831 1.1665 1.0263 1.9422 1.8506 0.1839 1.9084 -1.5945 2.0135 0.6223 0.6803 -2.1281 -2.4384 -0.6877 1.4111 -3.4065 -3.7169 -4.2009 -0.7607 2.7702 -1.8036 0.6899 -2.0116 3.439 -3.0544 1.3588 -3.1584 2.7334 0.1828 -0.8556 0.3389 1.8089 1.9953 0.5054 2.0927 2.9383 0.2778 -0.4059 1.3609 2.9135 2.1066 2.5026 2.673 0.0192 0.1329 1.252 -1.5643 -2.1097 -3.784 -4.336 -5.1963 0.1269 3.3287 -1.7669 -0.3725 -2.093 4.509 -3.9474 0.8112 0.5724 -3.9442 1.065 -0.3767 1.9292 -0.2312 0.4482 1.8924 -0.2479 2.6789 0.6853 0.4917 -0.7923 2.7485 -0.7575 2.0032 1.6513 0.9876 -0.3735 -1.5531 0.8755 -0.3491 -0.7556 -1.9353 -1.5366 0.9145 -0.3621 0.7387 -1.5036 0.8115 -1.5862 0.6355 -2.7276 0.672 -2.7689 2.4349 1.9215 -0.6792 -1.1018 2.9443 3.6232 0.0983 0.893 -1.8797 -0.3848 3.6849 3.0202 -0.3496 2.6781 1.1363 2.5675 0.9713 1.6844 0.2335 -1.8904 -0.4455 -2.5433 -1.8341 1.0212 0.5516 0.6884 -1.5149 0.8393 -1.6189 0.5228 -3.6484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000D4400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.0035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17916325865869570465 10842077 115 18195497377512855621 10928967 22 17132105849397601076 10974685 15 17894922818961269282 11135926 11 18131627894576747312 11227688 84 17917423228942858452 11377469 6 16844749598059840992 11434127 23 18041558143643323086 12633257 1 14549022086788483504 12788726 201 17241589754631256985 13402501 40 18198912585172841091 1361 87 18054239721711543894 14092694 8 18041295338652532184 14251757 17 18337111146644655194 14480069 147 18059857233727749919 14556957 393 16153695549428791911 14910302 57 18408326562426431247 15392192 29 17340144247300865046 15448158 6 17845096353763067895 15537594 2 17060340751217307248 16067690 210 16082805541849511526 17909252 39 17917443003579477522 18365409 1 15889969245901490037 19319366 153 17845934164701448680 19958102 18 18261388885236952863 21033650 10 17169000980186149376 21315759 227 18342741780198284690 22393880 68 18188774938041219762 235170 7 18334012791739763144 32027 91 18051411765305071274 3882209 13 16822200500239409454 4394409 98 17179671564118368211 46194498 28 18261680371477053500 497634 4 18340495555479263337 508706 21 18261669286234930687 613672 6 17913199859306038434 6376802 90 18264765467918532160 6700243 42 18259983769137035997 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 684.92 13.99 5.47 2.85 2.42 4.74 1.55 6.68 2.24 -1.5 1.9 -1.96 -2.61 6.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1485.75 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 9 20 25 37 26 32 42 6 24 18 27 36 8 22 35 14 23 31 41 11 12 43 5 15 16 34 17 13 40 45 10 4 28 19 38 39 30 29 3 2 33 44 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.19 10 0.27 11 0.27 12 0.57 13 0.67 14 0.27 15 0.1 18 0.29 19 -0.15 2 -0.19 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.19 4 -0.84 48 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.43 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 4 6 7 12 13 rings 6 15 19 20 23 24 25 rings 6 21 26 28 30 32 34 rings 6 22 27 29 31 33 35 rings 6 5 7 8 9 10 11 rings 35 0 0 0 0 0 0 0 1 2