60192045 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 9 8 8 8 7 7 7 6 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 23 23 24 24 26 26 27 28 28 29 29 30 30 31 31 31 32 27 19 53 22 25 31 9 13 20 15 16 22 14 18 44 9 10 11 12 33 34 14 17 15 35 36 16 37 38 14 19 39 40 41 42 43 18 21 23 45 46 47 48 49 24 50 26 25 51 25 52 27 28 29 30 54 32 55 32 56 57 58 59 60 1 1 1 2 1 1 1 1 1 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 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 13 5 14 19 39 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 3.2959 -5.024 3.942 -4.1743 -1.5648 2.492 -3.866 -0.3676 -0.5742 -1.7072 0.1594 0.6846 -2.9123 -2.8233 1.579 2.1114 -2.0994 -3.4542 -3.6331 -1.1184 -1.4424 3.6217 -4.1779 -2.1533 -3.502 4.5208 4.3144 5.5835 5.1706 6.4399 -5.5543 6.2335 -0.8988 0.3802 0.1656 -0.5134 0.4165 0.6992 -3.5061 1.9098 1.621 2.2083 2.7919 -4.8006 -3.4337 -3.347 -1.7561 -1.1553 -0.0993 -0.3889 -5.2235 -1.6381 -5.4677 5.7531 5.0095 7.2672 -6.1397 -5.694 -5.9301 6.9001 2.3276 -3.2929 0.0354 4.4223 -3.3417 -0.9339 -0.4192 -1.2622 -2.8303 -0.579 -0.9442 -0.7478 -2.7563 -1.2864 -1.4581 -1.2228 0.7988 0.8614 -3.4607 -3.2538 2.0077 -0.214 2.0596 3.2135 3.2365 0.2958 1.5629 -0.4903 2.0439 -0.0093 4.38 1.2577 -3.2024 -3.3411 0.1386 -1.3623 -1.0196 0.3499 -2.9202 -1.1687 -2.5517 -2.3034 -0.7506 -0.6755 -4.5381 -3.0659 -3.8791 -2.2364 -3.6397 2.021 2.0122 4.1378 -3.7497 -1.4794 3.0304 -0.6216 3.7976 4.0319 5.4077 1.6322 -0.1499 -0.3497 -2.4791 -0.0446 0.8121 -0.92 0.5271 -0.2691 -0.1608 -0.0296 -1.7002 0.7552 0.6245 0.3748 -1.9338 0.4675 -0.1056 0.2403 -0.5309 2.1985 -0.4244 -1.318 0.2698 -0.3984 -0.0578 -0.2755 0.2698 0.1696 1.2602 1.16 0.3126 1.7055 -1.1428 0.0078 -1.8695 -2.4598 1.7795 0.7396 1.5351 -2.9366 -1.8863 0.6142 1.1793 0.8143 -0.5149 -1.5122 2.8339 2.598 2.3105 -0.6876 0.5477 -0.648 -1.0844 -0.2481 1.6848 1.5068 -0.407 1.3417 0.2707 2.4768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396752D00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.2199 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.069 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18187090563568488267 10319926 262 18410853253459516154 10411042 1 18122062276585995107 10675989 125 17548414804659446209 10930396 42 17909239697484550266 11049842 53 18042709233871759750 11135609 187 18118390749926882133 12107183 9 18046333151203103346 12166972 35 17242163776214087622 12403259 118 18339637936577811388 12633257 1 17822012008458612828 12788726 201 18116730683876827023 12925494 130 18338510825094422826 131258 38 15078530626016127339 13383668 362 17897731951090286955 13402501 40 18273491269680073344 13726171 33 18194428747508163908 13911987 19 16701741657010831826 13965767 371 17751923523227682268 14028597 1 17894622691305628315 14081887 123 18336834177157287758 14251764 38 18339360876791025408 14705955 166 18267853051414640160 14725015 67 18268138945400832763 14739800 52 18338220592874516282 14790565 3 18123475969292600873 14932701 244 18270662252194763917 14950920 106 15502956150365021468 15238133 3 18334301929644895004 15351339 4 17769648703130923649 15684970 41 17614000020489789059 15961568 22 17979079606613217908 16087824 20 18411417307889439111 16090146 7 17095800022508923307 16992727 255 18188750805332283871 17349148 13 16877942789050624258 18681886 176 17330269469105619867 19304152 47 17623544842961115496 21033648 29 18264219031940167268 21049683 118 18190734250371070745 21223535 225 16843059502885998360 21304303 282 18262504923931059071 23227448 37 18413390934052947141 23559900 14 18057330492142436670 23929065 36 18340193189670237555 24180151 40 18188188945852773003 27425 322 17912360932229445293 2838139 119 18200864094142946964 3633792 109 17532627157777591519 376196 1 18198906903052063855 392239 28 18336270153535824179 4144715 1 18411143528639827610 508706 21 18412544323148056684 5969126 39 18200301256101327455 6004065 56 17834391603102616503 6695519 79 17980225010552095337 6913067 236 17915744373693616958 7808743 9 18410570643888727153 9849439 229 18122619462439922481 9981440 41 18261398780683575251 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 618.72 13.31 5.24 1.5 14.83 1.87 -0.28 9.37 3.41 -10.81 0.95 1.78 -0.71 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1357.116 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 337.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 18 57 54 30 21 43 1 63 36 27 47 61 51 24 53 38 58 33 28 3 42 13 8 64 31 59 20 56 22 7 48 39 50 40 60 34 49 29 65 10 19 23 11 9 62 44 17 35 46 14 26 15 37 45 25 41 52 6 32 2 55 16 12 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.19 10 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.68 20 0.27 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 0.08 26 0.09 27 0.19 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 -0.15 4 -0.36 44 0.27 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 6 -0.66 60 0.15 7 0.03 8 0.18 9 0.27 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 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 7 10 14 17 18 rings 6 17 18 21 23 24 25 rings 6 26 27 28 29 30 32 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 32 1 1 0 0 0 0 0 1 1