46889697 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 17 9 9 9 9 9 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 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 1 2 3 4 5 6 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 23 23 24 24 24 25 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 36 36 37 37 38 38 39 40 40 41 41 44 35 42 42 42 43 43 43 16 24 18 28 26 14 17 19 19 25 22 26 32 15 18 45 16 46 47 17 48 49 50 51 52 20 21 53 22 29 25 26 27 30 31 54 55 56 57 33 34 58 59 60 35 36 61 62 63 64 65 66 67 68 69 37 70 38 71 40 41 72 39 43 39 42 73 44 74 44 75 76 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 14 11 15 18 45 1 1 16 8 17 15 48 2 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 0.2882 -5.6688 -5.7624 -7.2083 -3.4017 -5.5255 -4.0796 6.9186 5.5976 0.0043 5.1281 3.5455 -0.1667 6.3104 7.4937 6.9315 5.4953 6.3829 3.8132 2.845 1.5167 1.2016 -2.1427 6.8438 2.2432 -0.6761 -3.1786 5.622 0.4853 -2.2221 -2.454 -0.9447 -3.2676 -4.0312 -0.1319 0.1139 -4.2092 -4.9725 -5.0616 -1.1205 -0.8747 -5.8845 -4.3039 -1.492 6.3203 7.7923 8.3576 7.5106 4.8315 5.46 7.4189 6.0241 3.0912 5.9453 7.7361 6.8049 2.0671 5.0022 5.2101 6.6428 -1.3723 -2.2437 -3.1312 -1.821 -3.4977 -2.2742 -0.2702 -1.666 -1.448 -2.5921 -3.9903 0.594 -5.7951 -1.6091 -1.1616 -2.2615 2.5635 -2.8038 -0.956 -1.3299 3.0418 3.0099 3.3829 1.9287 -2.9112 -1.0027 0.1813 -1.2615 -1.3774 -0.6524 0.2908 1.6741 1.5766 -1.8747 -0.2052 0.5255 0.1477 -0.9338 -1.839 3.3204 -1.5991 -1.3716 -0.9914 -4.0854 0.8971 -3.3667 -1.6337 -1.8077 0.3789 -1.5915 2.0052 0.4821 1.1494 -0.821 0.5493 2.6982 1.1752 -1.4615 2.6149 2.2832 -0.9411 0.2229 0.045 2.4433 2.2768 1.7634 -2.2283 -1.6393 1.3587 3.7696 3.8324 3.4509 -2.458 -4.8448 -3.8791 -4.47 -3.8687 -3.7193 -3.7749 -2.28 -1.8807 -0.6083 -1.9956 -1.0357 -2.7492 0.8554 -2.6552 -0.368 1.1501 3.5654 0.8542 2.8231 -0.8341 1.5118 2.6538 1.0811 -1.9627 -1.498 0.0749 -1.347 0.3829 -2.6691 0.2998 -0.6707 -0.3871 0.0381 0.3329 0.0532 0.5613 0.9477 0.1296 0.7994 0.6375 -0.1777 -1.9602 -1.6218 -0.8038 -1.7014 -1.2095 1.1854 1.3283 -1.7255 -3.4706 0.7823 -1.4538 -0.2827 0.748 2.6072 -0.7712 0.3998 0.1556 1.4465 3.3057 1.3909 -1.032 2.7254 -1.0207 1.3865 -0.2928 0.5771 0.0443 1.6408 1.0153 1.9572 1.451 -1.1901 -1.248 -2.7069 -1.4444 0.7014 2.178 1.272 -2.2054 -0.699 -2.1872 -4.092 -3.7021 -3.8131 1.6231 1.0523 0.6263 -2.1585 -0.0796 3.0865 0.6881 1.01 4.3028 3.2694 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB7AE100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 169.0165 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 10165383 225 17988927786761456487 10290309 65 18202286862031391567 11135926 11 17418376878949609294 12107698 1 18041562537716905757 12156800 1 11475013620636893981 12788726 201 17203322257016018784 13726171 33 18337955580671936433 13782708 43 17312817152628607674 13811026 1 18334851702300918376 13911987 19 17775278327687490941 14294032 229 17559978579202234208 14840074 17 17846508053356220402 14856354 85 18262242256257603535 15183329 4 17632853144543788118 15274700 242 17988368044273231059 15276724 80 18340485663894974772 15328829 1 18270955753428250762 21792964 463 18188505639814576812 21814621 53 18114177476390844666 4098825 35 18261110759970931298 469060 322 18187663379162203201 57527306 92 15913056409204944267 6009941 240 18042118769945694543 6371009 1 11891322171600951118 7226269 152 17846774100894708730 77296 10 18189334585228119882 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 831.18 18.02 4.13 2.68 19.55 0.01 0.19 -0.07 0.82 0.35 -0.59 -2.63 0.25 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1782.707 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.7 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 38 71 18 8 72 62 59 28 16 52 26 70 43 6 65 48 32 47 57 33 54 49 36 73 51 69 31 40 41 67 75 12 74 11 77 68 17 53 63 44 42 45 46 25 64 66 30 55 61 23 9 14 76 35 10 19 39 58 27 5 4 56 24 60 50 7 22 15 2 20 13 29 37 21 34 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 16 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 22 0.12 23 0.2 24 0.28 25 0.16 26 0.57 27 -0.14 28 0.28 3 -0.34 32 0.3 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.14 38 -0.14 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 1.16 43 1.16 44 -0.15 5 -0.34 53 0.15 57 0.15 6 -0.34 7 -0.34 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.56 9 -0.56 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 acceptor 1 8 acceptor 1 9 acceptor 3 11 12 19 cation 3 23 30 31 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 21 22 25 rings 6 27 33 34 37 38 39 rings 6 29 35 36 40 41 44 rings 44 2 2 0 0 0 0 0 1 1