60943 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 17 17 16 8 8 8 8 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 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 3 3 3 4 4 5 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 27 27 28 29 29 30 31 32 32 33 33 34 34 35 35 36 37 38 38 40 40 40 41 41 41 28 30 6 7 11 27 15 52 17 26 37 40 39 41 14 19 17 18 20 26 59 60 15 17 42 16 23 19 24 21 26 43 25 22 44 45 22 46 47 48 49 28 29 30 50 31 51 34 35 32 33 53 31 54 36 55 36 56 37 57 38 58 61 39 39 62 63 64 65 66 67 68 1 1 2 2 1 1 1 1 2 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 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 14 11 17 15 42 2 1 15 4 14 16 23 1 1 18 12 21 26 43 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 62 63 64 65 66 67 68 2.5517 -2.4442 -1.239 0.19 2.2865 -0.4761 -1.839 3.5379 -3.2455 -5.5645 -0.3167 2.231 5.5802 0.4519 0.5993 -0.4607 1.7412 3.6545 -0.9668 1.4306 3.7185 2.433 1.9939 -0.9123 -1.8839 4.2305 -2.5284 2.927 2.3264 -1.8645 -2.3421 4.1926 3.5919 -2.3821 -3.692 4.5249 -3.3997 -4.7094 -4.5634 -2.6426 -6.7203 -0.1461 4.1552 0.6752 0.942 3.7001 4.6013 2.5756 2.1151 -0.5206 -2.2402 -0.776 1.6435 -3.0661 4.9314 3.8533 -1.4948 -3.8527 6.1307 6.0793 5.5108 -5.5875 -1.6278 -3.2454 -2.5871 -6.4797 -7.2401 -7.4112 0.164 5.5444 -0.5784 0.7276 -0.089 -1.7965 0.1084 -2.6706 -3.3173 -1.784 0.5263 -1.6744 -2.6976 -0.0006 1.1936 2.1456 -0.5797 -1.8815 1.7296 -2.6574 -2.8828 -3.6906 1.8086 3.3188 2.4985 -2.4458 -0.9419 1.3961 2.8068 4.083 3.6784 1.9817 3.3925 -1.9972 -0.1727 2.98 -2.2836 -0.459 -1.5145 -3.0185 -0.9504 -0.7736 -0.9345 -3.0881 -2.1649 -2.3642 -3.5286 -4.4668 -4.1777 3.6339 2.2555 0.6145 3.1421 4.288 1.6704 4.1654 -2.6202 0.6307 -2.491 -3.0881 3.4349 0.175 -2.6333 -2.2914 -3.9425 0.0902 -1.045 -1.3054 2.8966 0.8238 -2.3621 2.0151 -1.7903 -2.5623 -3.4908 -2.1268 1.4751 1.4947 -1.4543 -0.1051 -1.0675 -0.2753 0.7235 0.2069 -0.8003 0.1266 -1.0245 0.6206 1.2741 1.1124 0.7964 0.7975 -1.7244 -1.1372 -1.2091 1.7476 -0.1195 0.1208 -1.1344 1.7828 -0.0842 -0.3088 -1.1993 0.867 0.6013 -0.2892 0.6111 2.7327 1.4388 0.2054 0.3478 -0.0394 1.4668 2.2374 1.2673 0.351 2.0383 1.7601 -2.7155 2.0191 -0.8937 -1.6702 2.5169 -0.8011 -0.3153 -1.9099 -0.2401 -1.8598 0.8932 -0.3441 2.5892 3.2858 3.3146 1.6822 0.4793 2.2106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000EE0F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.2023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.159 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18202003218486332541 10032420 55 18042699316575741898 10190108 129 18336282217904143648 10369192 42 17901666291541842764 10439779 11 17975698608342002227 11135609 12 18410851045218721856 12058002 1 17604728783767185188 12156800 1 17901644004819115019 12422481 6 18060133245411289857 12608794 3 18126586534794375115 12633046 712 17972869259748830798 12786520 15 17846231006485627449 12788726 201 18263930930082197867 13965767 371 17489019469846036923 14020679 6 17979636736716939873 14790565 3 17834953448732386916 14955137 171 17979081814015482581 15264996 19 17975154058112554009 15420108 30 17845372326870400463 16112460 7 18200602380780744977 17349148 13 11964207637538406780 20028762 73 17333646579772212678 20764821 26 18192411168928866930 21421861 104 18342170085886153400 23559900 14 18113617889069690967 354706 132 17971206841950470870 3737641 26 18411418444615615769 392239 28 18337658819742653378 57527358 35 15649823476559864628 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 795.32 9.93 6.16 2.58 4.13 4.69 0.44 -5.68 -3.09 -0.44 -1.69 0.38 -1.12 2.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1716.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 440.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 37 16 7 25 26 19 31 41 18 38 28 40 12 39 33 36 23 35 17 10 8 27 9 6 21 24 13 11 4 34 29 5 32 15 3 20 30 22 14 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.18 10 -0.36 11 -0.69 12 -0.66 13 -0.8 14 0.42 15 0.57 16 -0.14 17 0.57 18 0.36 19 0.2 2 -0.18 20 0.3 23 -0.14 24 -0.15 25 -0.15 26 0.57 27 -0.01 28 0.18 29 -0.15 3 1.45 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.68 40 0.28 41 0.28 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.65 60 0.37 61 0.15 62 0.15 7 -0.65 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 13 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 14 15 16 19 rings 5 12 18 20 21 22 rings 6 16 19 24 25 30 31 rings 6 23 28 29 32 33 36 rings 6 27 34 35 37 38 39 rings 41 3 3 0 0 0 0 0 1 2