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-0.0697 -0.0559 0.0319 -0.0095 1.1409 -0.9866 1.1457 -0.9323 0.1264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0437DEA700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.5604 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18040995172526535321 10162869 55 18270945895792458567 10165383 225 18261397784926506220 10391435 84 17967533524142463899 10411042 1 17978791213066990462 10638233 991 18060139838887832937 10677351 14 18410572878189716647 10835480 77 18408322203182299513 11181472 205 17987528009701670649 12730499 353 18408889542481663810 13533116 47 18341611486323191603 13955234 65 18409163278043800178 14142895 15 18339921628042360317 14400156 413 18337662049553441397 14461889 52 17895482526372241643 15183329 4 17418376909262390777 15276724 80 18412540986544251285 15419008 91 17749378249338242845 15475509 35 16443893965674491882 15483637 11 18121779422387128012 1577012 14 18201712981981560127 15890870 6 18338519763608096580 16120349 18 18411132537601790941 19302320 297 18188204429389475836 19304671 126 17703236242935581420 19427546 62 18409448115900885890 20157964 124 18411136926520212610 21049683 271 18188779323946985150 21130935 74 18335426734472435051 21344244 78 18056181502575372098 21521721 280 18411141329742899859 23081809 10 17703780406780333623 23522609 53 17703525324325189257 23523787 8 15697448857546044700 23523788 1 12758520174358508152 23845131 108 18335703909817851146 255183 451 17914904124051978174 34797466 226 18131357388466164333 397830 11 18187090594029099235 4073 2 18261675965173099355 44317340 157 18410006620420302639 444735 82 18333734615614804645 44555599 121 18129667379413792537 445580 126 18342449379304795392 4516262 110 18340199782181760836 58083652 198 18339924815008658793 9962374 69 18339068298749270495 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 524.87 27.66 4.71 0.8 76.57 1.79 0.05 -16.61 0.28 -15.11 0.27 0.89 -0.22 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1112.252 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 292.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 109 102 92 118 32 53 25 71 49 6 85 103 130 46 66 101 99 45 88 106 129 80 29 131 83 133 8 116 38 20 126 52 28 76 110 122 104 89 34 112 73 124 14 78 27 59 11 117 2 114 81 77 121 74 100 120 61 90 91 108 12 55 13 3 128 123 87 30 82 95 42 58 10 60 56 98 21 37 15 97 41 69 17 16 18 48 119 22 132 57 7 86 62 93 44 84 9 68 75 51 65 47 50 33 115 35 79 70 107 31 67 63 24 5 125 64 40 23 111 4 39 96 43 54 19 105 94 26 113 36 72 127 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.56 10 0.27 13 0.28 14 0.28 15 0.37 16 0.07 17 -0.14 18 -0.03 19 0.35 2 -0.81 20 0.09 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.87 4 0.6 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.58 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.71 7 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 5 4 6 18 21 22 rings 6 1 2 9 10 13 14 rings 6 20 23 24 25 26 27 rings 6 4 5 16 17 18 19 rings 27 0 0 0 0 0 0 0 1 5