71267680 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 41 42 43 44 8 8 8 8 7 7 7 7 7 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 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 21 22 22 22 23 23 23 11 13 10 30 12 31 14 33 11 15 16 16 17 15 21 18 19 37 18 21 11 12 24 25 13 26 14 27 28 29 17 32 18 20 34 35 22 23 36 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 24 3 1 11 1 5 10 25 1 1 12 3 13 10 26 2 1 13 1 12 14 27 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 37 38 39 40 41 42 43 44 3.216 3.6869 3.334 5.2314 0.949 -0.7528 -0.2768 -3.6375 -2.686 2.9998 2.3754 3.9905 4.3945 4.9082 -0.1864 0.5573 -1.2302 -2.5193 -4.986 -6.0043 -1.5709 -5.8862 -5.9068 2.2556 2.3271 4.8593 5.1326 4.1427 5.8028 3.0237 3.0529 1.2628 5.5602 -5.1909 -5.1234 -7.0033 -3.4512 -1.7418 -5.9722 -6.686 -4.931 -5.9798 -6.7261 -4.9683 0.3203 -2.3044 1.1237 2.1445 -0.1999 1.2104 -2.2732 0.2519 -1.9075 -1.0603 -0.6885 0.0562 0.477 1.8992 -0.9532 1.0922 -0.0603 -0.5812 -0.2307 0.8864 -2.66 1.445 2.0123 -1.1689 -1.5349 -0.2487 -0.2252 2.6278 2.0524 -2.9827 0.7916 1.9035 3.0579 -0.6708 -1.0246 0.4403 1.2327 -3.717 0.6435 2.1671 1.9553 1.615 2.7266 2.5695 0.966 -0.862 -1.9194 1.6522 0.244 -0.0476 0.5584 0.0257 0.4224 -0.9801 0.3708 -1.2473 0.1594 0.2929 0.3371 0.0128 0.1535 0.2023 0.0661 -0.2011 0.5843 -1.6202 0.8298 -1.7763 1.0656 -1.8388 0.568 0.0078 -0.3182 -0.648 -2.789 -0.102 1.7081 1.05 -0.6784 -0.1079 -0.1493 0.7585 -2.3614 -1.8166 -1.7805 1.8476 0.6931 0.7471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043F756000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.8438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18411419552906991307 12236239 1 17458062690133341282 12403259 118 17458065993221667741 12422481 6 16878218659057668845 12616971 3 16588019151790243756 12969540 114 18336253579615673175 13533116 47 18270121206289785974 14528608 73 17775283867704802389 14790565 3 18337116661889493993 15183329 4 16916787332548377005 15196674 1 18409451388454806579 15375358 24 18342176725916369810 1601671 61 18114181904644382613 16079462 125 18341322374968852129 17980427 23 17825099557605778132 18222031 100 12751238107823463971 20281389 69 18113896040417005473 20645477 56 18333732437691104693 20645477 70 17346325873391208022 20715895 44 18260542316432857860 21150785 3 17274813693092589549 21279426 13 18338802208824767023 21304253 335 18335144210552851077 21421861 104 17676753289682585394 21859007 373 17678439884389509164 23522609 53 8861823614271745258 23559900 14 18410304605525664286 2838139 119 18271524187653715553 2916195 48 18412541041982654337 293599 30 18334577936674303483 300161 21 18411414033573212051 3004659 81 18335705996944908486 335352 9 18335986381015776438 3472631 163 18260832652227559780 34797466 226 17131838689742170445 34934 24 18410569621675999882 350125 39 18116995477369072762 3759504 43 17676493865136816539 465052 167 10159695815299773789 495365 180 17846773005910442818 5104073 3 18261111876573082955 53917941 68 18336815481739901599 59682541 52 17488738966022507309 633830 44 18341046329178950335 8863177 126 12678022784831189765 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.95 13.95 2.41 1.2 10.79 0.81 -0.33 -9.42 -1.05 -0.18 0.42 -0.68 -0.45 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 898.085 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 235.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 96 71 97 93 34 52 49 82 94 98 10 65 29 51 73 40 11 56 35 2 41 72 25 89 66 78 86 92 68 53 81 58 9 70 3 83 77 63 95 59 90 30 85 75 62 55 31 54 17 42 80 38 12 45 50 44 39 76 32 67 13 6 21 22 87 43 91 88 14 61 8 79 84 20 33 69 74 24 37 23 60 15 47 7 18 36 4 64 48 16 5 28 57 27 46 26 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.37 2 -0.68 21 0.47 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 37 0.4 38 0.15 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.87 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 20 22 23 hydrophobe 3 5 6 16 cation 3 5 7 15 cation 3 7 9 21 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 9 15 17 18 21 rings 23 4 3 1 0 0 0 0 1 3