46094815 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 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 18 18 18 19 19 19 20 21 22 22 22 23 23 24 24 24 25 25 26 9 14 17 22 17 21 26 20 14 20 37 8 9 11 27 10 28 29 12 15 30 31 32 33 34 13 35 14 17 16 36 18 19 38 39 40 41 42 43 21 23 24 44 45 25 46 47 48 49 26 50 51 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 7 8 9 11 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 45 46 47 48 49 50 51 0.6366 0.1422 -1.866 -4.447 -1.6875 -1.7788 3.2984 4.368 1.9039 4.1507 3.713 1.4735 0.0849 -0.4931 4.0494 3.3706 -0.6516 3.3109 2.5783 -2.3121 -3.7572 -0.477 -4.583 0.5625 -5.8623 -5.7271 3.2784 4.4257 5.3516 5.0017 3.2562 2.9777 4.68 3.8032 2.1334 4.6334 -2.4295 2.2751 3.8829 3.7255 2.7781 2.8168 1.5068 -1.2816 -0.8945 -4.3033 0.1224 1.0019 1.3828 -6.7694 -6.4093 0.7307 -3.8615 -2.743 0.4413 2.3045 0.0409 -0.0181 -0.147 -0.4191 0.7542 -0.8382 -1.6374 -1.6269 -0.4009 2.2115 3.1814 -2.7519 4.6258 2.8594 1.3317 1.5121 -5.0479 2.6061 -6.1442 2.1801 0.8562 1.0277 -1.188 0.0865 0.6198 0.407 -0.7377 -0.4974 -1.904 -2.489 2.5175 -0.6564 4.9264 4.8076 5.2647 3.6076 1.8909 2.8803 -5.3559 -4.8427 3.5895 -7.0678 -6.3454 -5.8406 2.7647 0.1093 1.0587 -0.474 -0.596 -0.2422 0.9388 0.286 1.4433 0.3344 0.9962 -0.8915 2.6717 0.5185 0.1996 0.4458 -0.5375 -1.1792 -0.3169 -0.77 -2.4191 0.5292 0.2316 -0.9826 0.3473 -1.0785 -0.0827 -0.4309 1.7775 -0.0094 0.7643 -1.5696 -1.4176 3.478 3.0572 2.4336 0.4074 0.3301 -0.0687 -0.5823 0.1458 -1.5562 -3.1946 -2.8647 -2.1948 -0.306 -1.9744 0.6976 -1.4648 -0.096 -1.7373 -0.1327 -0.8097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02BF59DF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.4378 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18411412947970359690 12788726 201 17976815711781327834 13583140 156 17458634405751335856 14117953 113 18192704545112028261 14251757 5 18052821643674477879 14790565 3 18339082695926980645 15297060 5 18273221893235429920 16090146 7 18200612336160547808 17980427 23 18194656350825209624 18681886 176 18409726245097800704 20739085 24 18121771738541987738 21033648 144 17967529099519170325 21049683 271 17693945094460114974 22149856 69 18272100340948437977 23366157 5 17977952276508522363 23558518 356 17681560560698789512 23559900 14 18123191208396422219 23598288 3 18191586565177698290 245318 6 17896055371693559845 340366 18 18409173199576178030 474 4 18334578988698971041 57527585 21 16814350524108314316 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 510.46 10.37 7.02 1.61 11.75 10.33 0.23 -12.57 -0.15 -1.99 -4.84 -2.24 -0.17 -2.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1041.185 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 298 Conformer RMSD 7 2010.07.01 1 Diverse Conformer ID List 6 2012.02.08 1 76 45 41 59 67 48 82 70 28 66 83 47 17 38 80 39 71 77 79 55 25 75 32 24 14 63 49 46 31 86 27 35 37 65 87 62 23 13 74 73 26 42 72 54 9 53 15 81 29 69 12 84 30 50 61 85 52 43 78 6 40 44 8 18 57 16 60 5 58 56 33 34 11 22 4 64 68 21 20 36 7 10 51 2 19 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.08 10 0.14 12 -0.15 13 -0.09 14 0.1 15 -0.29 16 -0.28 17 0.81 18 0.14 19 0.14 2 -0.43 20 0.71 21 0.05 22 0.28 23 -0.15 25 -0.15 26 -0.01 3 -0.57 35 0.15 36 0.15 37 0.37 4 -0.28 46 0.15 5 -0.57 50 0.15 51 0.15 6 -0.49 7 0.18 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 16 18 19 hydrophobe 4 7 8 10 15 hydrophobe 5 1 9 12 13 14 rings 5 4 21 23 25 26 rings 26 1 1 0 0 0 0 0 1 4