71235359 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 11 12 9 26 10 27 12 28 13 31 14 8 14 23 9 12 18 10 19 11 20 13 21 22 24 25 15 16 29 30 17 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 12 18 3 1 9 2 8 10 19 3 1 10 3 11 9 20 2 1 11 1 10 13 21 3 1 12 1 4 8 22 1 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 1.7784 1.4394 2.1442 1.8347 4.1947 -2.761 -1.1236 -0.0213 0.6181 1.4801 2.4794 1.0097 3.294 -2.417 -3.3795 -4.8098 -5.7606 -0.4254 -0.14 0.8264 3.1845 0.4833 -0.9251 3.8677 2.6444 0.8651 1.4626 2.1399 -3.3439 -3.0268 4.7001 -4.8455 -5.1507 -5.7743 -6.7787 -5.4664 -0.7182 2.2276 0.1298 1.4928 -1.9519 1.4877 -0.077 0.8563 1.0576 -0.1497 -0.4759 0.3927 -1.73 0.3289 -0.845 -0.42 -1.6057 1.8207 1.2294 -1.0162 0.3514 0.0617 -1.0677 -1.6195 -2.6081 2.9834 0.3149 1.323 -1.3336 -1.5647 -2.7551 0.0609 0.325 -2.0845 -1.2783 -2.3542 1.0921 -0.8372 -2.4739 1.9375 0.6341 -0.0727 0.4364 0.5149 -0.8655 -1.2474 -0.1318 1.5588 -0.4355 0.1448 0.1228 -0.1966 -0.1808 0.8506 -1.6388 -1.4094 0.0219 2.4619 0.5447 -1.3606 -0.5143 -0.6262 -3.1422 2.8449 1.1039 -0.6256 0.4218 -1.1815 0.5322 0.8035 -0.4134 -0.9234 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043EF71F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 28.4115 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 12107791813380500495 10610426 29 18265050241577189042 12251169 10 14764341630978441447 12644460 14 16701464592438059185 13675066 3 14692299413350805171 14178342 30 16629420046843287179 14252887 29 18270959171852433569 15210252 30 12179847182209190615 15342816 4 18188771635196077330 16945 1 17971220194402484500 18186145 218 16660639687814111651 19862831 5 17095244739662227467 20388580 30 17967255273625687790 20626108 58 18337111172435759286 20645477 70 18114462366103893191 20671657 53 18334017176927544909 21637258 2 18188480281810436218 22289505 5 13262942023698753967 231179 274 10881406430209284983 23402539 116 17241891978468432098 23402655 69 14345788341005536227 23419403 2 12687577553370846792 23557571 272 18113885083649718653 23559900 14 18408882971118260943 23590187 302 16370442259052701023 25 1 14490771004810656584 276578 36 12679172800356503622 3009799 131 16008747992470031906 3060560 45 16515683351082694170 31174 14 17346594227190237657 3286 77 18059855073786318553 54040823 5 18340777034570917172 7364860 26 18336828709563978792 81228 2 16626329233642329224 9999458 23 17772460429593851088 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.66 8.7 1.81 1.51 13.26 0.02 0.3 -6.16 0.05 -0.94 -0.09 -1.64 0.35 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 612.486 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 180.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 50 69 73 14 98 159 103 42 115 81 24 140 59 7 151 148 16 139 109 153 155 34 58 12 19 106 102 129 66 133 143 21 118 137 71 38 67 43 144 112 120 135 2 60 47 127 84 30 161 107 3 8 13 75 119 28 80 145 10 76 31 116 29 6 54 57 95 5 162 146 99 65 101 52 15 122 78 23 4 9 100 114 111 125 142 136 149 124 74 128 138 63 88 46 160 51 126 94 33 27 152 132 147 141 83 40 55 89 104 37 61 123 108 62 72 68 11 90 150 79 92 35 49 18 156 25 64 77 41 32 91 96 134 44 110 39 17 45 157 121 117 158 70 105 20 82 154 87 53 85 113 56 130 26 86 97 22 93 48 131 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.06 2 -0.68 23 0.37 26 0.4 27 0.4 28 0.4 3 -0.68 31 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 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 13 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 17 5 2 3 0 0 0 0 1 2