8238 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 9 9 9 9 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 18 18 19 20 20 20 21 22 23 23 24 24 24 25 25 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 10 43 12 17 46 22 31 19 21 55 26 56 27 10 12 14 15 11 16 17 13 17 19 33 34 35 36 37 38 18 39 40 21 22 20 24 41 42 23 25 26 27 29 44 45 26 47 28 30 48 49 50 51 52 32 53 54 57 58 59 60 61 62 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 0.541 3.9906 0.57 -2.262 2.5896 -1.2708 -4.8331 -4.1485 2.4029 1.1483 0.6153 2.9852 2.346 2.0951 3.501 -0.6402 1.2376 -1.751 2.945 3.9903 -2.0198 -2.5122 -3.0542 5.0139 -3.5467 -3.8176 -3.3389 -2.6355 5.7382 -1.8136 -2.9548 -1.1111 1.7392 1.3292 2.9853 3.743 3.2053 4.4292 -1.0113 -0.377 4.5068 3.4715 1.0641 4.5223 5.7429 1.0217 -4.1371 -3.4107 -1.9854 5.0735 6.5296 6.2065 -1.0666 -2.4645 -1.6637 -5.2457 -4.0323 -2.6081 -2.7468 -0.4239 -0.5318 -1.8347 -1.5527 0.9513 -1.3403 -3.3336 1.3927 0.4456 0.6424 2.1742 -0.2574 -1.087 -1.3849 0.2355 -0.1506 0.9971 -1.0962 -2.2145 -0.9154 -1.4503 0.3208 -0.5806 -0.1406 -2.0536 0.5691 0.2011 -1.3439 -0.0326 1.9404 3.1103 1.2329 3.985 -4.3714 5.1072 0.7467 1.6163 1.6253 -1.9853 -1.4319 -0.5236 -2.5701 -3.1229 -1.1432 -1.2989 -1.2683 0.7057 -0.4984 -0.9864 -1.819 3.701 2.7038 2.0272 1.7081 0.7654 3.3738 4.4104 1.2892 0.0648 -4.2912 -5.3323 -4.3345 4.7074 5.7214 5.7555 -3.2496 -0.9188 1.4761 1.2885 2.1082 -1.476 1.7221 -1.2124 -2.2756 -2.0915 -0.8922 -0.9389 0.3577 -3.1152 -2.9554 -0.7587 0.3421 -0.1053 1.6212 2.2529 -0.4971 0.8938 0.1127 3.0729 1.5036 1.1131 -0.2946 0.4138 2.2237 -0.533 0.5982 0.2136 -4.1203 -2.6324 -3.2383 -2.3607 -3.9552 -3.0696 -1.7277 -0.2022 1.4666 2.8971 -4.0159 3.9127 3.4972 2.2599 2.2834 0.9159 1.1979 1.8734 2.8128 1.3514 -1.0517 -1.3058 -1.7498 2.3869 0.7736 0.9882 -0.4756 0.9662 -0.4829 0.718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000202E00000008 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.8394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17909309877313547435 10369192 42 16841924007926900776 105312 117 16629668700070149688 10764073 3 17185290069058432546 11049842 53 17901681375213635406 11578080 2 17773618146238275966 11582403 64 17628881639529651826 11640471 11 17241065244102085775 11725454 13 17702075046385321242 11763715 3 17972309878786781282 12128747 34 18268979896383378546 12633257 1 18335984259127320041 12788726 201 17968957386724724571 13009979 54 17749386018185059690 13134695 92 16772408209941963390 133893 2 16056600911416291838 13583140 156 18129080381716863354 13726171 33 18193024631877073156 13782708 43 17771663180453091079 13965767 371 17103675536593758969 14114207 22 16897607769172196397 14856354 85 18263352754891459146 15297060 5 17834706823452268349 15324884 4 17916884507021468543 15513586 35 17837750580923233736 17974551 9 17976794537913890322 19315092 285 17097207474627527483 20603629 256 15430046465058887054 21033648 29 18340210683267453377 21591340 35 16973925416464189976 22149856 69 17974021544874590921 23536364 44 17051652195696721958 23559900 14 18269578094442405494 238 59 16845283887268701237 513202 73 15652381765407987810 550186 7 18342447141610892704 57527573 199 17479154385619313448 6287921 2 17411921839102691941 7808743 9 18265072338756847773 9862522 239 17630864158232187648 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 611.59 9.17 4.39 3.18 5.1 3.34 -1.16 2.18 6.27 -6.24 0.41 4.96 -0.56 2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1292.979 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 341.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 8 55 108 150 84 43 157 147 89 64 91 131 87 54 126 42 79 119 151 132 128 160 52 106 50 31 100 26 61 1 58 65 163 129 62 17 73 118 124 63 136 115 45 37 76 47 101 117 107 133 29 23 53 38 146 121 149 143 75 35 98 80 138 111 19 67 85 9 144 116 33 145 88 72 159 81 96 112 28 93 60 154 153 78 48 30 125 110 103 104 83 134 152 127 77 27 97 130 68 156 114 140 135 99 57 105 120 34 162 94 25 51 5 32 123 113 74 40 18 122 44 95 70 109 16 39 141 69 3 137 56 148 158 142 11 161 66 24 49 90 13 139 71 155 14 2 46 92 86 59 36 15 6 102 10 82 21 12 20 4 7 22 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.53 10 -0.06 11 -0.14 12 0.49 13 0.03 16 0.28 17 0.08 18 -0.14 19 0.49 2 -0.57 20 0.06 21 0.08 22 0.08 23 0.09 25 -0.15 26 0.08 27 0.42 28 0.06 3 -0.53 31 0.28 4 -0.36 43 0.45 46 0.45 47 0.15 5 -0.57 55 0.45 56 0.45 6 -0.53 7 -0.53 8 -0.57 9 0.2 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 13 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 9 14 15 hydrophobe 6 18 21 22 23 25 26 rings 6 9 10 11 12 13 17 rings 32 0 0 0 0 0 0 0 1 418