16024962 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 16 8 8 8 7 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 13 15 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 16 17 11 18 12 18 14 7 14 16 10 16 17 17 19 30 10 13 14 15 12 13 15 26 27 28 29 20 22 21 31 23 25 24 32 24 33 34 35 36 37 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 -0.8336 5.674 6.3366 0.5042 0.0477 1.7483 -1.3076 -3.2401 2.3205 2.6973 4.6054 4.9836 3.2793 0.8749 4.0577 0.5088 -1.8995 6.7673 -4.2941 -4.1441 -5.1937 -5.508 -6.4005 -6.5577 -5.0268 3.0056 4.3782 7.3733 7.3892 -3.5305 -3.2312 -5.6446 -7.2259 -7.497 -4.4604 -4.4959 -5.9939 2.7328 -1.8827 0.4161 -1.906 0.3567 1.9945 0.1925 1.5865 -0.4041 0.9551 -1.0443 0.2681 -1.4186 -0.7469 1.2864 1.6432 1.341 -0.9505 0.6717 -0.6449 -1.5554 1.0654 -1.1554 0.155 -2.9561 -2.4598 2.3156 -1.2325 -1.0186 2.5603 -0.9775 2.0832 -1.8547 0.4663 -3.5412 -2.9759 -3.4451 0.2721 -0.2174 0.0665 -0.2729 -0.0044 0.2109 -0.0393 0.106 -0.0722 0.0956 -0.1267 0.0355 -0.185 -0.1287 0.1492 0.1555 0.0923 -0.095 -0.016 0.4343 0.3115 -0.591 -0.2625 -0.7137 0.7951 -0.3136 0.2763 0.7737 -0.9949 0.0871 0.9192 -0.9484 -0.3658 -1.1613 0.0636 1.7529 0.9537 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F4858200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.1313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 51.032 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340757231262894272 10835480 77 18410565219809872797 11089746 13 13984665866611177350 11315181 36 17989487425200075785 11488393 25 17273149993954819374 11524674 6 16917347043880342687 11578080 2 13407950083914170558 11719270 70 18342452617172299862 11963148 33 18411412908593701918 12166972 35 18040157322795968004 12236239 1 17775003462006279760 12516196 113 18272930527139057201 13288520 33 18411136931580304853 13402501 40 18410012148085423275 13862211 1 18412544293114570112 14461889 52 18339635737744311202 15183329 4 18113894953573807275 15196674 1 18411138043370199025 15352361 1 18411138052445358865 15927050 60 17624129803988938036 17627616 140 17822845391065406715 17857418 61 18410855456123377387 18222031 100 17822010904530821516 18681886 176 18410568517721699000 200 152 18130785655700566417 20028762 73 18201999919555992598 21033650 10 16950556641826084365 21236236 1 18342459193157334329 21267235 1 18341618109131191532 21521721 280 17704069633787748880 21623969 137 17989490710064164926 21682296 61 18059303045523781246 21709351 56 18186796998354018573 221490 88 18264492961212843609 22393880 68 18114452427686408699 23402539 116 18334293162920116437 23522609 53 18124909869161282616 23559900 14 18337946896516699009 3004659 81 18186517713256733936 329604 57 18411704291800611317 335352 9 18410008828724452853 350125 39 18412544318995494524 4073 2 18114466746669822763 4325135 7 18410855455838489124 439807 62 18261397810432766803 465052 167 18273217504016132604 474229 33 18341895181803529006 484989 97 18337399335082796762 5104073 3 18272931583490035648 5283173 99 18187640259480148133 5385378 56 8574446356453882229 54583773 228 18116443708043614092 5718773 13 18265612088104479658 59682541 35 18201427096389843856 59755656 215 18409167684310987086 7495541 125 17846776329924862904 9709674 26 18117842325388493795 999808 66 17895488007446843691 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 480.81 17.82 2.54 0.69 1.29 0.14 0.01 7.99 -1.41 1.44 0.37 0.43 0.05 0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1075.846 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 259 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 20 6 5 12 3 13 16 21 2 15 9 11 22 4 7 18 10 23 8 19 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.28 10 0.18 11 0.08 12 0.08 13 -0.15 14 0.54 15 -0.15 16 0.65 17 0.64 18 0.56 19 0.1 2 -0.36 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 3 -0.36 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.06 6 -0.63 7 -0.51 8 -0.55 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 3 7 8 17 cation 5 1 5 7 16 17 rings 5 2 3 11 12 18 rings 6 19 20 21 22 23 24 rings 6 5 6 9 10 14 16 rings 6 9 10 11 12 13 15 rings 25 0 0 0 0 0 0 0 1 2