24761184 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 8 8 8 8 8 7 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 26 26 28 28 29 29 29 30 30 31 32 32 32 33 33 33 34 34 35 35 35 20 24 25 27 34 35 10 13 14 19 20 27 25 27 45 24 32 46 11 16 12 17 13 15 36 24 37 38 18 39 21 40 23 41 20 25 22 28 23 42 26 29 43 30 33 31 44 47 48 49 31 50 51 34 52 53 54 55 56 57 58 59 60 61 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 15 12 39 18 20 25 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 -2.7198 6.3083 0.9441 -3.2681 3.3488 3.5301 -3.0978 -1.1947 5.0199 3.409 2.0433 1.3507 2.2917 4.7771 -0.0448 4.3938 1.6383 -0.8561 -4.5327 -2.3088 3.9683 -5.2651 2.6123 5.4633 -0.2588 -6.6452 -2.5856 -5.1806 -4.5746 -7.2931 -6.5607 5.5151 -7.4534 4.6901 2.5357 2.1831 5.4455 4.5806 -0.4773 5.4517 0.5854 4.7078 2.3058 -4.6239 -0.8263 4.3022 -4.3523 -3.6543 -5.1949 -8.3678 -7.0649 6.5634 5.4574 -7.0277 -7.51 -8.4803 4.7052 5.1101 1.519 2.9052 2.5086 -0.9718 0.2212 0.7404 2.1469 3.5564 -1.0242 0.5715 1.4923 1.7741 -1.9154 -2.1018 -1.292 -0.6417 -0.5489 -1.1477 -2.5642 -2.9783 -0.2711 0.5481 -0.289 -3.4288 -0.6239 -3.6341 0.4942 0.6814 -0.624 1.4637 1.7201 -1.8837 0.5479 1.7199 2.9565 -1.865 3.2903 3.8803 0.0609 -1.4078 -0.1516 -1.8535 -2.4154 -3.1493 -3.9495 -4.3113 2.6398 2.1511 1.8995 -2.5112 -1.702 -2.4669 0.5657 2.6319 2.8042 3.7709 -2.7041 -2.1224 -1.7371 2.4524 4.1751 4.0674 4.7841 3.0469 -1.6631 -0.0222 0.7921 1.8223 0.3342 -1.1726 0.0733 1.1695 -1.1727 -0.1303 0.0943 -0.8487 -1.6132 -1.7322 -1.0103 0.623 1.1206 -0.4 -0.1309 -0.7248 1.6356 0.058 1.8823 -0.8708 0.5568 -0.1439 1.0528 -0.5216 0.4774 -0.5346 -0.7234 -0.5061 0.052 0.7234 1.4538 -2.4298 -1.8581 -2.7348 -1.7174 0.4367 1.3264 2.2387 2.6751 -0.6818 1.8505 -1.8806 -0.391 1.0406 1.1666 -0.6952 -1.0293 -0.23 -1.2358 -0.5082 1.1146 -0.3086 1.4306 1.215 1.0979 1.9477 2.1626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179D36000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.7053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17967820475159798470 10595046 47 18114748144711668319 10906281 52 17773609226440209897 11135609 187 18197780114499090480 11204353 107 18267869565385239491 12236239 1 18335140830793656911 12596602 18 18409168775338155719 12788726 201 18060140882290300019 13383668 262 18116984684206079091 13533116 47 18040999479761781950 14068700 675 17682392556036200682 14565420 104 18187925123275297166 14931854 50 18129962164642067348 15927050 60 18124588936525297035 18681886 176 17988928825890334950 19319366 153 18408601470114232262 20511986 3 18113894936499907151 21049683 118 18116419531403517498 21344244 78 18194103133299362378 23559900 14 17775560940619447081 23569943 247 15648734775606723811 23845131 108 18114185285063784954 24893992 56 18409448124432233082 27425 322 17242172586020407240 3411729 13 18270954751872422552 34797466 226 17988655089859116527 394071 54 16343403086113615682 4073 2 18114750437992121635 4149490 64 17748832895459846211 4340502 62 18113337526964652910 437795 51 18339367490518006275 439807 62 18187650190056628667 5109719 28 18266745864227008489 552612 73 18187636965082087477 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 671.01 18.09 4.35 1.52 21.49 1.1 -0.11 3.25 2.86 -7.34 -2.63 -1.29 -0.19 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1460.674 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 365.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 28 73 54 84 48 100 58 79 30 44 76 42 101 91 47 40 59 60 97 83 68 88 64 86 82 41 46 43 78 34 71 57 98 93 92 67 99 70 55 45 10 63 66 31 75 74 65 95 16 50 72 21 90 49 69 33 53 85 19 39 94 96 22 80 56 61 89 26 13 6 77 38 8 27 29 18 7 52 35 37 36 62 32 81 14 87 15 20 23 4 17 25 24 5 11 2 51 9 12 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.57 10 -0.15 12 -0.05 13 -0.3 14 0.32 15 -0.1 16 -0.15 17 -0.15 18 0.03 19 0.12 2 -0.57 20 0.62 21 -0.15 22 -0.14 23 -0.15 24 0.57 25 0.62 26 -0.14 27 0.69 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 0.3 33 0.14 34 0.28 35 0.28 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.56 50 0.15 51 0.15 6 0.05 7 -0.24 8 -0.49 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 5 6 10 11 12 13 rings 6 10 11 16 17 21 23 rings 6 19 22 26 28 30 31 rings 6 7 8 18 20 25 27 rings 35 0 0 0 1 1 0 0 1 6