65277019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 4 13 6 13 32 7 13 7 7 9 10 11 8 12 20 14 21 22 23 24 25 26 27 28 29 30 31 15 16 33 34 35 17 36 18 37 19 38 19 39 40 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 6 2 8 12 20 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -1.6271 0.6928 -1.1742 -2.9163 -3.4159 1.6426 -2.4739 2.7623 -3.577 -2.8256 -4.8333 2.1853 -0.5879 2.2262 2.3524 2.5174 2.8517 3.0167 3.1839 1.1071 3.3494 3.4564 -3.9965 -2.6124 -4.2406 -1.8403 -2.6999 -3.4731 -4.7991 -5.3275 -5.4698 1.0484 1.6163 3.0583 1.6195 2.1243 2.393 2.9866 3.2758 3.5738 -1.7814 -1.628 -0.316 -0.8441 0.812 -1.1824 -0.1603 -2.2211 0.3736 2.2381 0.8863 0.1808 -1.1938 -3.5967 0.516 1.1003 1.771 2.3551 2.6905 -1.0956 -2.315 -1.883 -0.6372 0.3621 1.0513 2.2768 2.5815 2.9549 1.2176 -0.0921 1.5897 -2.2748 -3.5435 -4.2816 -4.0311 -0.183 0.8503 2.0307 3.071 3.6672 1.7993 0.4641 -0.2178 1.289 -0.4954 -0.5516 0.2337 -0.7324 -1.9671 -0.4523 0.1163 -0.1724 0.5665 -1.1106 1.1712 -1.1672 1.5201 -0.8185 0.5252 -1.5073 0.1903 -1.5119 -2.0336 -2.4879 -2.516 -0.9315 0.5813 -0.9699 1.1609 0.0959 -0.4329 1.1638 -2.0181 -1.303 -0.3104 1.9708 -2.2174 2.566 -1.5931 0.7966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E40C5B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.6816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17765190475710815384 10498660 4 18265054811064261085 10608611 8 18334303079836124539 11221954 11 18333730238573169921 11615756 256 18335430053685660393 11759241 127 18264764544626852607 12633257 1 17531507872024887112 12730499 353 18342187703773735139 12788726 201 17184475313551826298 13134695 92 18199466554839899398 13294875 104 17677605367843765210 13681431 1 18057058904085184062 13764800 53 18187370986135955033 13899415 180 17836629847735310510 14250199 8 18341331081025400853 14957384 54 17096063879492608293 15295992 7 18190193295214067481 1813 80 17271463304805691110 18186145 218 18115585933795794031 18219364 16 18056488484655906776 18981168 100 18261126174350061121 19049666 15 18335712606424446731 20600515 1 17827075109254830514 21304303 282 17125883850920059638 21486144 27 18334577919462876903 21524375 3 18123191470505413434 21639500 275 18201723950542283930 21947302 44 18335416846365325987 22749437 52 18260819402201171525 23114952 82 18339088102895187030 23526113 38 18191034395608013858 23557571 272 17896055389083931355 23559900 14 18261118439261848975 238 59 18273216412872873830 2748010 2 18187377531544950419 3082319 5 14620250692166905632 469060 322 17765708410123277887 474 4 18334851710685267493 495365 180 18343577451916047354 5281201 14 18268431244058944077 6049 1 18115611286666287939 621550 34 18194419989615627739 633830 44 18263075531879435181 7364860 26 18342457002591865134 7399639 24 18194130835073809451 7471813 234 17702379555334904746 7615 1 17060063592651015875 7808743 9 17760935443195722580 81228 2 17532676696172567915 9709674 26 18408325471362462663 9981440 41 18197763591400336736 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.92 7.79 3.38 1.59 6.12 1.19 0.13 -3.98 -1.05 -3.64 -0.52 0.24 0.23 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 772.9 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 115 48 117 77 82 100 49 34 125 126 63 99 17 76 66 112 95 88 22 62 124 118 24 21 108 74 93 52 113 103 16 80 106 109 116 40 36 51 79 97 15 129 65 119 30 98 10 23 70 81 111 8 47 54 114 122 96 35 19 71 78 50 55 58 38 105 5 91 57 130 107 89 33 32 9 94 41 42 4 37 87 123 3 83 128 127 64 75 120 13 53 20 72 27 73 68 85 92 43 102 18 46 26 45 14 28 121 31 104 25 29 67 7 2 86 44 69 110 90 12 11 56 101 6 60 39 59 61 84 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 0.18 12 -0.14 13 0.46 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.85 3 -0.57 32 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.51 40 0.15 5 0.18 6 0.51 7 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 14 hydrophobe 1 2 donor 3 2 3 13 cation 3 3 4 7 cation 4 5 9 10 11 hydrophobe 5 1 3 4 7 13 rings 6 12 15 16 17 18 19 rings 19 1 0 1 0 0 0 0 1 3