71571534 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 19 19 20 20 22 22 23 18 21 41 21 6 10 26 17 18 8 9 8 10 11 13 12 24 25 16 15 27 28 14 18 29 30 31 17 19 21 32 33 34 35 36 20 22 37 23 38 23 39 40 2 1 1 2 1 1 1 2 1 2 1 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 2 1 2 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 38 39 40 41 1.3667 -5.0608 -5.8694 -0.9251 3.0126 -0.2236 -2.3634 -1.0941 1.247 -2.2299 -3.6036 2.1198 -0.7613 3.0299 -3.6818 -3.2129 3.5481 2.0946 3.5193 4.5941 -4.9838 4.4713 5.0062 1.4233 1.5163 -0.5378 -3.7106 -4.4749 0.0918 -0.5073 -1.5985 -3.6058 -2.8598 -3.7526 -3.9434 -2.7351 3.1238 4.9985 4.8669 5.7729 -5.9063 1.9847 -2.8357 -1.6873 2.3818 0.3418 1.3478 0.7113 0.2955 1.4839 2.0051 -0.0918 0.8039 -1.0227 -0.1572 -1.1207 2.9304 -0.3978 1.1378 -0.8939 -1.4303 -1.8844 -1.8193 -2.0829 1.0981 2.5474 3.2832 -0.6088 0.5739 -0.9612 -1.7313 -1.4355 -0.6116 -1.8399 2.4444 3.2463 3.8289 -0.7026 -1.6335 -2.398 -2.8471 -3.3314 1.7348 1.4938 -0.2917 -0.3176 1.8928 -0.8807 -0.5871 -1.0599 -1.1958 -0.1337 -0.5795 -0.2106 -1.6373 -0.3722 0.5622 0.462 0.9784 1.2394 -1.4962 1.1308 0.5306 -1.294 0.0313 -2.207 -1.2334 -0.0733 -1.542 -0.5188 -2.3204 -0.8422 -2.2082 1.5297 0.4774 1.2813 -0.2896 0.8663 -2.4863 2.114 -2.1217 0.1089 1.4522 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0444184E00000008 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.3915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.03 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 18041278854752979259 11545043 162 18271805674919053708 11640471 11 12607394499341409644 11796584 16 18047749304894268374 11961588 58 9079115515039313945 12422481 6 17775295962818284487 12633257 1 17845116024865596105 12969540 114 12757155683699017483 13383661 66 16807888535131408027 13965767 371 13470416534674845264 14251740 57 18266463294307872099 14251764 30 18338805507402218694 14420673 8 17982172219215725054 15238133 3 14405188408560604066 15295992 7 17202756008438680129 15664445 248 16589716887753598101 17804303 29 18272084938241191676 1813 80 17967810591485385077 193927 3 18333735740721551831 23503958 8 18335700503222482833 23559900 14 18333726944744847285 238 59 13912599446763693664 312423 11 18334304174963445884 465052 167 18335991964394113983 5104073 3 18271802385343682560 57724786 102 14764055809948541010 7970288 3 18187081745579454506 960060 61 15357688721563706607 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 445.76 11.52 2.92 1.61 4.14 0.1 -0.21 -10.61 -2.32 3.18 -0.67 -1.04 -0.14 1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 969.585 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 245.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 8 26 36 51 65 63 29 54 88 56 97 90 25 35 61 77 66 41 68 37 34 15 80 96 94 75 95 93 57 85 79 73 76 13 91 49 40 71 58 2 20 23 39 14 83 62 52 46 11 4 78 59 92 27 22 50 82 45 43 55 3 67 1 84 47 89 30 100 98 53 28 38 9 48 18 81 69 86 6 24 5 21 16 64 74 19 44 31 42 60 7 72 10 33 87 17 12 99 70 32 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 10 -0.33 11 0.18 12 -0.12 13 0.18 14 0.01 15 0.06 16 0.18 17 0.42 18 0.77 19 -0.15 2 -0.65 20 -0.14 21 0.66 22 -0.15 23 -0.15 26 0.27 3 -0.57 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.5 5 -0.66 6 -0.33 7 -0.18 8 -0.18 9 0.32 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 5 donor 3 2 3 21 anion 5 4 6 7 8 10 rings 5 5 12 14 17 18 rings 6 14 17 19 20 22 23 rings 23 0 0 0 0 0 0 0 1 19