53557542 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 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 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 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 11 12 13 20 8 9 10 13 14 39 17 20 42 16 18 11 29 30 12 31 32 13 33 34 35 36 37 38 15 19 16 21 20 18 22 24 25 40 26 41 23 43 27 28 27 44 26 45 46 47 48 49 50 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 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 42 43 44 45 46 47 48 49 50 5.837 3.2666 -3.0944 3.9937 1.0156 -3.7225 -1.6153 4.4872 3.9892 2.6589 5.8752 5.3894 2.3801 0.3552 -1.0277 -1.8577 -3.4672 -2.4071 1.1092 -2.9566 -1.6568 -4.2572 -3.9835 -2.1423 0.4801 -0.9029 -2.9267 -4.8196 4.5509 3.802 3.2878 3.6792 2.6071 1.8904 6.6108 6.2181 5.3751 6.1077 0.4111 2.1809 -2.7327 -4.4818 -5.0798 -1.3232 1.0659 -1.3924 -2.7042 -5.6824 -5.1802 -4.2451 -2.7399 1.7912 2.1797 -0.8683 1.1306 0.0424 0.0578 -2.0094 -1.2039 -0.4724 -2.4126 -1.6248 0.9528 2.3095 2.3329 1.1311 -1.1029 -1.0835 3.4585 1.1811 3.5053 -2.2426 -3.3819 -2.2331 4.6311 4.6544 -3.3776 -4.6054 -1.745 -2.8615 -2.0255 -0.3439 -0.4485 -1.1721 -1.6165 -3.3001 -1.9323 -0.8014 0.3295 3.5276 3.5381 0.0203 -2.2412 -2.2436 5.5265 5.5668 -4.2592 -4.5652 -4.6992 -5.5113 0.5477 -0.4199 -1.7125 -0.5482 -0.3282 -1.1306 0.7181 -1.3315 0.8824 -0.9925 -0.8419 1.3196 -0.5472 0.093 0.2729 0.029 -0.3724 0.5336 0.3316 -1.0205 0.6915 -0.5363 0.218 1.2848 0.7504 0.9303 1.1276 0.0513 -2.3933 -1.2329 1.079 1.4864 -2.0889 -0.6425 -1.0104 -1.3833 2.3701 1.2248 -0.4913 0.2182 0.843 -1.8049 -1.2474 1.9998 0.9372 1.2578 1.7231 0.7235 -0.9787 0.2728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331392600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.6964 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.853 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18046647615960855572 1100329 8 18410576141763708361 11135609 149 17906989018942613999 11409948 41 17550654953039696063 114674 6 17759243289987883747 12107183 9 18127434400410036011 12202916 173 18056740075482254751 12293681 25 18122879144599358645 12403259 226 18263922301476679911 12712778 12 18190163629959616290 12788726 201 18193552259881068203 13140716 1 18412267224711209640 13631057 29 18336839688259789636 13955234 65 17622450862707351561 140371 6 18269277855001212620 14508693 111 18186795869046807762 14659021 117 18267295440015922376 14844126 61 18192438476267008416 14863182 85 17181941476130920173 14866123 147 18340212878227655473 14910700 183 17550943024652798968 15250474 111 18045500808190411570 15927050 60 17261595076382856581 17859628 70 17836089240269613299 19611394 137 18341879768342076722 20775530 9 18262251030532488526 21133410 32 16228329385215888746 21133410 58 18125146385090479631 21285901 2 17392461596294079413 22440779 20 16123080631780053516 22956985 138 18193548090032767824 23559900 14 18336817688762066037 23569914 152 18125406849477062207 23572383 38 18339627993586122262 3178227 256 18194416502825396241 32027 91 18267015249619918839 3383291 50 18267587893050283113 3421961 26 18052823842844965065 345986 75 17629783402763588475 395649 100 18265341604339625894 4017518 198 17400361144641955534 404807 14 18339934791907022323 44062 13 18334011679380273879 463206 1 18335425711363247043 49967989 163 18266474105278750406 508706 21 17984430637742662862 5309563 4 18197787802083400468 613672 6 18342164570879633382 6673363 416 18270980007662738764 6700243 42 16300898290800204583 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 538.69 11.42 6.89 1.25 11.71 4.09 -0.08 -18.34 -1.02 -3.17 1.91 0.19 -0.2 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1168.715 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 291.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 61 22 55 50 75 20 82 7 70 23 51 4 67 35 43 78 42 60 74 38 12 34 9 41 47 26 80 44 17 59 58 71 48 40 79 3 25 81 72 30 68 10 5 64 46 32 8 62 24 33 52 57 63 15 21 13 69 56 54 84 85 36 83 66 76 53 18 86 77 39 49 29 19 73 31 37 11 27 14 28 6 16 65 2 45 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.56 10 0.33 11 0.28 12 0.28 13 0.57 14 0.12 15 0.09 16 0.36 17 0.12 18 0.18 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.57 39 0.37 4 -0.81 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.55 7 -0.63 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 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 5 donor 1 6 donor 1 7 acceptor 6 1 4 8 9 11 12 rings 6 14 15 19 21 25 26 rings 6 17 18 22 23 24 27 rings 6 6 7 16 17 18 20 rings 28 0 0 0 0 0 0 0 1 132