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-0.2212 0.6534 -0.4934 0.8498 0.8278 -2.8024 -2.6109 -0.5013 -0.3027 -2.6314 0.5997 -1.7858 0.0203 2.0808 -0.1982 1.3034 0.0032 2.3355 -0.0862 0.2377 -0.4567 -0.2247 1.1343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 039616A200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 115.015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18410012148670914362 10256941 240 16959283262892398269 10939801 23 18339646762799375820 11828422 8 13827074906108664465 11828532 37 17387714901576363075 12422481 6 18273214196833162363 12677640 9 17763176243308084246 13111901 25 18268155429427201045 13947930 73 17532382052657394611 14020679 6 18042403698018726082 14394314 77 18197218254992524137 14840074 17 18343303677652155082 14950920 106 17824530873454798402 15183329 4 9943811075352663419 15264996 154 18189071917977073934 15274700 259 17895181162346495653 15320467 1 18410570725651289514 15406563 185 17627808727310060420 15406563 190 18336809928131378424 15419008 145 18264476301320091874 15685185 35 17390812299152558076 16110190 28 18343302569751325739 16120349 306 17912367833830211777 18393751 57 18060143107574781359 19301679 30 18335432292012579169 19319366 153 17829066629117030173 19611394 137 18188502392054481627 21133410 52 18055348304136435375 24771293 8 18131638855718122795 25019877 29 17132114646002892231 354706 109 17761743223301355072 392239 28 18336555988374429763 437795 96 18049156674966195045 44880168 125 17489588918475816518 469060 322 18195549020711553683 474144 1 18115045072664231996 50677037 204 18199166551284550666 6036956 94 18337386045921870125 9961470 85 17839166751856850337 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 718.46 15.6 6.03 1.49 4.07 6.09 -0.15 -7.96 11.26 -0.1 -1.24 -0.34 -0.72 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1611.442 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.8 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 18 65 118 62 121 72 127 56 69 94 87 85 114 63 11 86 122 21 59 60 52 103 104 57 124 95 48 88 116 34 79 25 81 123 33 23 112 77 102 5 50 108 66 7 101 128 51 129 97 43 100 45 110 36 76 111 74 9 55 83 54 31 130 82 92 44 27 47 70 106 32 39 93 90 113 41 15 71 30 109 8 61 105 107 75 96 68 99 119 4 16 80 53 14 89 10 6 46 91 78 3 98 19 29 37 58 126 28 84 117 40 49 120 125 42 26 12 17 38 64 24 115 67 73 35 2 20 13 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.34 10 -0.62 11 0.51 12 -0.14 13 0.41 15 0.31 17 0.62 18 -0.15 19 -0.15 2 -0.34 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.17 36 1.16 37 0.16 38 1.16 4 -0.34 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.34 7 -0.87 8 -0.62 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 acceptor 1 7 donor 3 7 8 13 cation 3 8 9 17 cation 6 10 23 31 32 35 37 rings 6 12 16 18 19 21 22 rings 6 14 15 24 25 28 30 rings 6 20 26 27 29 33 34 rings 6 8 9 13 14 15 17 rings 38 0 0 0 0 0 0 0 1 3