60186015 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 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 15 53 16 22 7 8 12 11 13 22 16 23 51 9 11 31 10 13 32 10 15 33 16 34 35 36 14 37 38 21 17 18 39 40 41 19 42 45 20 43 44 20 48 49 46 47 24 50 25 26 27 52 25 54 55 28 58 59 29 56 57 30 61 62 30 60 63 64 65 1 1 2 2 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 1 1 1 1 1 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 1 1 7 4 11 9 31 2 1 8 4 10 13 32 1 1 9 7 10 15 33 1 1 10 8 9 16 34 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 -0.7139 -2.1968 1.2511 1.8846 0.9323 -2.3851 1.7939 0.5844 0.4256 -0.3262 1.7677 3.0507 0.3897 3.3224 0.5774 -1.7252 3.6578 4.5546 4.3139 4.9017 -0.2852 0.7843 -3.7536 -0.4806 0.0064 -3.972 -4.7341 -3.958 -4.7187 -4.9494 2.6048 0.4267 -0.086 -0.4003 1.4345 2.7837 2.9741 3.928 2.4587 1.1297 1.1045 4.3696 4.3662 5.3891 2.7745 5.9838 4.4513 3.567 5.0799 -0.7079 -1.9146 -3.9361 -0.5967 -1.0433 -0.1373 -5.7486 -4.5116 -3.2112 -4.9426 -5.4932 -2.9501 -4.2063 -3.7577 -5.9717 -4.8641 0.7109 -1.1279 -4.6346 0.2458 -2.323 0.4775 -0.8136 0.1482 -0.4912 0.2803 -2.2098 0.2089 -1.1704 1.5713 0.3733 -0.2174 2.6407 1.5911 3.7493 3.0718 -1.2434 -3.5894 0.2067 -2.5103 -3.6382 0.4699 1.0156 1.9604 2.5052 2.7423 -0.7566 0.9999 -1.4151 1.3459 -2.9664 -2.4976 -0.5456 -0.0749 1.9002 1.2961 -0.1789 2.2603 1.1329 1.0538 3.0032 3.2216 3.4971 4.492 4.2729 -0.3632 1.2629 -0.8586 1.2545 -2.5276 -4.5998 0.6286 0.8871 -0.0463 0.0516 3.0221 2.3688 2.0944 2.9431 2.443 3.8122 -4.0922 -1.7316 0.2635 -0.7091 0.1305 -0.0563 -1.7214 -0.026 -2.3705 -1.2641 -1.0738 0.1557 0.7039 0.769 -3.6234 -1.0555 -0.2658 1.6683 0.5506 1.7897 1.8626 0.7151 0.3246 2.5123 1.986 1.8183 -0.5313 2.1577 -0.188 1.3013 -2.4563 0.646 -2.6633 -1.5297 -1.795 -0.7731 0.9472 -0.4416 1.3627 -3.4158 -4.4084 -1.0089 2.6442 1.2008 -0.8009 1.8609 2.6939 0.8542 -0.0302 2.3339 0.383 0.1353 -4.8898 3.4389 2.4642 -0.3711 -1.5973 2.4146 2.1143 -0.766 2.0189 3.2168 -0.484 1.5633 1.5222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965D9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17750500794300367274 11578080 2 17833595449340449076 11582403 64 17988651808451191874 11763715 3 16749323267542529698 1200032 147 17344654589952810769 12422481 6 17095514072202104856 12633257 1 17750221685988370672 12788726 201 17467078878728577530 13583140 156 18193568778958524993 13590594 115 17768264409653799552 13726171 33 17346606274927002921 13965767 371 17822003168961976937 14178342 30 17968104131405232635 14251757 17 15122939746269873728 14713325 29 17344348001937900495 15142526 21 18341327885390885121 15163728 17 18270974547466490560 15274700 34 16879083017738305297 15338160 23 17685213164054341232 17980427 26 18341601591098506222 18681886 176 17098942375353791477 19734167 9 18042141975479856931 21033648 29 18114472222616319288 21756936 100 18126837425425476056 22149856 69 17898608378707757233 22223350 30 17967828132174702442 23419403 2 17681815337979596262 23559900 14 17243035457839635565 244849 19 18127719160557043262 2838139 119 17846494855011981752 298252 57 17274819211676944412 3027735 51 10230110752056889420 3493558 16 17469310895870364349 376196 1 18060420239669116656 394222 165 17632580431274260366 474 4 18413106173436882480 550186 7 17842847886394916791 6086070 43 17764020269133045501 6823239 73 16083935810065043547 7288768 16 18339069518814751688 9981440 41 18058164110807439426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 584.83 8.9 4.7 3.12 3.66 2.62 -2.64 -13.67 4.77 -3.08 3.14 0.29 0.3 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1249.549 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 22 9 12 20 16 15 6 17 7 13 5 8 18 21 10 4 14 23 19 11 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.3 24 -0.15 25 -0.14 3 -0.57 4 -0.81 5 -0.47 50 0.15 51 0.37 53 0.4 54 0.15 55 0.15 6 -0.73 7 0.27 8 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 23 26 27 28 29 30 rings 6 5 13 21 22 24 25 rings 8 4 5 7 8 9 10 11 13 rings 30 4 4 0 0 0 0 0 1 2