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-1.8649 -1.5824 -0.1247 -2.6769 -0.9527 -2.1779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0418A31800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 97.5039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 15082789940994363717 10498660 4 18409442617904721846 10871710 139 18261967253553780877 10940486 97 17761760781201572546 11049842 53 17693930796276395410 11477941 20 18271258226310219932 12173636 292 18051677859597193413 12293681 160 18114461287740171610 12553582 1 18339348743497598539 12788726 201 18337103463196134347 13009979 54 17972853918025708978 13583140 156 16160751940093997081 138480 1 15531363854534681641 13965767 371 16102721846166385363 14251757 5 18340772541966716333 14790565 3 18125438606169796601 14840074 17 18265628580768353585 14955137 171 18266197157107658227 15297060 5 17409361772354218728 15475509 8 18202284706653634071 15664445 248 18123453132386446691 15842332 3 17898560991162695018 16991981 162 18127146190265734612 16994733 274 15430302643248262447 20642791 239 18334288816808910185 20642791 35 18339353175945818625 20775438 99 17696142111891606749 21033648 29 8141822594003903702 21033650 10 18191615007199913598 21344244 246 17405988934488820206 22907989 373 18338787906414704413 235170 7 17774455927397158430 23557571 272 17985519235483714106 23558518 356 17973715879586917451 23559900 14 17907567374695058493 24771750 20 17613155582942877453 24893989 43 16546005670681542365 26353 1 18199455731263525695 312425 83 18124897680781906382 3298306 158 17255961697981283908 340366 18 17473260977213555738 352729 6 17762596414517272025 3534868 343 17975100229441232815 532947 4 17763177342708357245 5385378 56 8644844787377171495 5895379 119 18193548970611794298 6287921 2 17481137234100673547 6669772 16 16974215163362724732 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 529.85 8.51 6.34 1.82 7.64 9.62 0.58 -5.02 -6.93 -5.92 1.02 1.72 -0.86 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1145.708 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 288.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 49 54 123 121 32 98 127 94 93 114 108 22 125 39 58 131 77 103 75 24 119 15 110 28 26 68 9 55 88 107 83 67 40 113 74 61 126 117 51 116 65 60 118 109 66 129 120 71 16 69 95 56 89 80 105 84 101 23 99 21 96 11 53 64 5 87 18 76 12 33 25 104 35 19 70 31 20 92 10 41 111 4 102 37 115 13 42 128 106 81 63 38 124 52 17 3 46 78 7 44 36 45 122 34 57 43 62 47 82 130 8 112 14 97 30 90 86 73 29 48 2 85 100 6 91 27 79 72 59 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.36 10 0.37 11 0.72 12 0.41 13 0.51 15 0.31 16 -0.14 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.62 39 0.4 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 5 donor 4 2 3 4 11 cation 6 14 15 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 2 6 7 8 9 10 rings 6 3 4 11 12 14 15 rings 27 1 0 1 0 0 0 0 1 3