53383356 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 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32 32 33 33 36 36 36 12 13 20 31 34 36 9 10 12 14 15 13 25 42 35 11 13 37 14 16 17 18 15 19 20 21 38 23 39 24 40 22 41 27 22 43 44 26 45 26 46 28 29 35 30 47 32 48 33 49 31 50 51 34 52 34 53 54 55 56 2 2 1 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 9 5 11 13 37 3 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 1.9962 -1.1028 4.1718 -7.6053 0.9575 2.947 -2.469 2.2329 -0.0739 0.9248 0.4323 1.9369 -1.26 1.9157 2.9986 -0.0671 1.5347 -0.2031 1.9014 4.1325 -0.0712 0.9125 2.0016 0.2639 -3.7747 1.3661 5.2133 -4.8836 -3.9531 5.9649 5.2898 -6.1709 -5.2403 -6.3492 1.8445 -7.715 -0.3773 -0.8748 2.0354 -1.063 2.6695 -2.4326 -0.847 0.9113 2.8612 -0.2413 5.4377 -4.7587 -3.145 6.8835 5.4645 -7.0309 -5.3081 -7.2916 -7.2856 -8.7829 0.6547 -0.3098 0.1415 -0.2817 -0.7733 -2.6441 0.1481 6.6813 0.1912 -2.0822 1.6151 -0.411 -0.0095 -2.9909 -1.4512 -2.4952 1.9878 2.5559 -4.2951 -1.1102 -3.7958 -4.6971 3.3015 3.8695 0.0388 4.2425 -1.8477 0.2195 -0.2497 -0.9946 0.2037 0.1119 -0.3572 -0.1764 5.5883 -0.5784 0.0456 -1.8504 1.2678 2.3266 -5.0067 0.3765 -4.1048 -5.7096 3.5772 4.5921 -2.8723 0.4445 -0.3979 -1.2241 1.1478 0.2536 -0.5821 -1.5604 0.2186 -0.6254 0.8831 1.1187 1.9898 1.3659 -0.6399 0.0718 -0.7346 -0.8013 -1.005 -1.1938 -0.9602 0.2812 -0.0617 -0.8061 0.5719 -2.098 -1.7294 -0.1498 -1.3214 1.4618 -2.6051 -2.2161 -1.6881 -0.1085 -0.2002 -0.8777 1.886 -1.027 1.1528 2.7288 2.7595 -0.5006 1.6792 0.8525 -0.8355 2.7573 -2.0466 -2.4257 -2.3714 0.4699 -1.0267 -1.7255 -3.2998 -2.6082 -2.2944 0.528 1.6251 -2.083 1.8551 3.2489 3.2544 -1.1494 2.7382 2.994 3.3738 2.9944 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 119.047 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18060698386805730882 10169797 241 17753359692332462347 10190108 129 18058461919313167974 11297750 10 17695353577133819238 11445158 3 18263349425563960813 11505856 67 16316147597969988837 11763715 3 16045864498536392646 12058002 1 18268172897112189291 12440605 4 17688586482654461554 13540713 5 18053093210504112455 13636023 51 17023475260092987989 140371 6 18339369578267660033 14400156 350 18410578413833232117 14840074 17 18340473522386159350 14955137 171 18409452500929925092 15324884 4 18050835629474556038 15420108 30 18052256490265540660 15775530 1 17548409307285059566 15815584 197 18265325110625797351 15840311 113 17274546417499201459 15927050 60 17833273399913772932 17980427 23 18341038722554661159 18365409 1 17559372851337913983 18393751 57 18271506668561555490 1979834 28 18343587308818980115 20600515 1 17678172689936425628 20739085 24 18343303626160456031 21344244 78 18342746200083701177 21796203 349 18335419084328396612 2260408 40 18058461915371330099 25019877 29 17560784555537503654 25223398 141 16604938097237560877 255183 313 18057012823497161594 3380486 145 18123722336456782022 4340502 62 17560792225995958050 469060 322 18053626310123642398 50009960 94 17895753032404210851 613672 6 18264482889430222991 7399639 24 18054771911319940150 9962374 69 18261949756738004571 9982175 49 18197761388040221159 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 697.46 13.44 6.83 2.69 26.92 9.02 -1.1 -4.39 -15.97 -9 6.5 -1.41 -1.75 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1552.637 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.7 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 8 25 24 21 14 13 10 27 6 18 15 17 9 16 22 4 3 5 7 23 19 26 11 12 20 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.57 10 0.12 11 -0.14 12 0.63 13 0.57 14 0.18 15 0.53 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.07 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.48 36 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.63 7 -0.55 8 -0.56 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 3 20 27 30 31 rings 6 10 14 16 19 21 22 rings 6 11 17 18 23 24 26 rings 6 25 28 29 32 33 34 rings 6 5 6 10 12 14 15 rings 36 1 0 1 0 0 0 0 1 3