71300672 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 19 19 11 16 19 17 19 5 6 7 8 20 21 9 22 23 10 11 24 9 25 26 27 28 12 29 30 13 31 32 33 14 15 16 34 18 35 17 18 36 37 38 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 10 11 24 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 -1.131 3.3552 4.524 -2.7974 -3.7941 -2.3366 -1.709 -4.5834 -3.6268 -2.2713 -0.7639 -1.1799 0.6446 1.2771 1.3265 2.583 3.2505 2.6488 4.5838 -4.4653 -3.332 -1.6613 -1.8386 -1.2122 -4.925 -5.4665 -4.0432 -3.4639 -2.9796 -2.8094 -0.4576 -1.6247 -0.6444 0.8026 0.8333 3.1777 5.3904 4.8151 -0.4983 -0.6252 0.8766 0.1673 -0.0279 1.5456 -0.7956 1.2725 2.3059 -2.2187 -0.4643 -3.2798 -0.086 -0.6045 0.7903 -0.2252 0.6325 1.1583 0.0765 -0.8707 -0.1559 1.6529 1.9439 -0.6977 1.559 1.1785 2.7092 3.1434 -2.4441 -2.3372 -3.1783 -4.2775 -3.2271 -1.3004 1.1987 1.8347 -0.6577 0.7313 -2.2175 1.6669 0.1883 0.0272 1.0797 0.1915 0.1071 1.0479 0.4608 -0.0234 -1.0438 0.051 -0.7465 0.386 -1.609 0.6201 -0.2241 -1.3489 1.3867 0.8884 2.0671 1.0504 -0.6982 1.077 2.0477 0.4049 -0.4697 1.1468 0.7811 -0.9726 -0.7643 -0.0253 1.0038 1.0658 -2.4878 -2.0106 1.2786 2.2347 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FF64000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.3228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17060055896286120145 11543360 7 11959721660061443073 11725454 13 17417802916246002419 11796584 16 12180935690763334288 12077114 3 17632573876884751484 12173636 292 18412259562426328015 12251169 10 18113339716880378924 12500047 106 18272087205936346962 12553582 1 17095515206643208738 12633257 1 18412543223377946721 12730499 353 15913055304839043213 12788726 201 17975430314530342475 12892183 10 17676497107557251353 13004483 165 17838892995058469303 13103583 49 16443639982324740161 13538477 17 18335425724147110013 13544653 18 13479146708654908773 13583140 156 17561075956131023514 13764800 53 17846227673701463771 13965767 371 17757003202846173665 14178342 30 18409443726249111058 14739800 52 18196932399771754952 15209294 21 18408038515896615264 15238133 3 18412553085045098160 15375358 24 16559030484748123464 15375462 189 17385718110786451192 15527383 91 16732988604434795420 15842332 3 17896892155823416374 1813 80 16877949274588268206 18186145 218 16200160854493569541 19433438 48 17896023477445117626 19862831 5 12319735843313116281 20388580 30 8429724186435275459 20871999 31 10231753358499324673 212916 134 18343016662399741483 21524375 3 18130227052116547911 21731228 192 18411704244861815763 231179 274 16630525142091824680 23382010 3 14404888160276281853 23402539 116 18200306741006640407 23493267 7 18200329791504929798 23503953 91 18333725840864100248 23557571 272 17631743775681101413 23559900 14 18129681711244405478 23598291 2 17968946417140912774 23622692 88 18113901541578736079 25 1 15482676749195698708 27216 239 17489300940664898089 4028521 119 15841550751932863577 495365 180 17346321436389570694 5352402 22 15936416615077098168 58807428 26 18335991857125212251 6992083 37 18040713692542551727 7097593 13 18187080650578292066 7615 1 18115306829134596476 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 368.42 8.56 2.25 1.52 2.2 1.53 0.37 -3.95 -4.32 -2.53 -0.05 0.79 -0.1 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 789.724 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 206.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 37 11 40 9 31 8 36 22 20 14 23 2 34 12 39 17 7 16 38 18 25 21 19 24 13 15 4 35 29 10 27 6 30 33 28 26 32 3 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.57 11 0.42 13 0.09 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.56 2 -0.36 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.81 5 0.27 6 0.27 7 0.33 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 16 17 19 rings 5 4 5 6 8 9 rings 6 13 14 15 16 17 18 rings 19 1 0 1 0 0 0 0 1 2