11843834 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 16 9 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 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 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 27 12 13 26 5 7 8 9 10 14 6 28 29 9 11 12 30 31 13 32 33 16 11 15 34 35 36 37 38 19 20 17 18 39 40 41 21 42 22 43 24 44 25 45 23 46 23 47 27 26 48 26 49 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 51 52 -6.4244 5.2389 -4.0914 0.3494 -3.2064 -1.7845 -3.867 -5.493 -0.7949 0.0883 -1.2431 -4.6323 -6.456 1.5912 1.0836 -0.8384 1.2805 1.8376 1.9144 2.4752 2.2393 2.7966 2.9975 3.152 3.7128 4.0511 4.0226 -3.3491 -3.4403 -2.818 -4.1302 -5.7917 -5.5989 -1.7535 -4.4044 -4.3337 -6.2124 -7.4775 -0.7769 -1.7602 -0.0132 0.6978 1.6931 1.2222 2.2229 2.388 3.3823 3.4157 4.4129 4.9894 4.1383 3.736 -0.5739 3.0586 0.1076 0.8537 0.9975 0.6677 0.2805 0.3619 1.5688 -0.486 -0.6281 -0.7391 -0.6472 1.4134 -1.521 3.0475 -2.0707 -1.9598 1.6313 1.7394 -3.0674 -2.9564 -3.5103 2.1889 2.2972 2.522 -4.576 0.8468 2.0457 0.1404 1.3002 1.3859 0.2752 -1.5671 -0.5908 -1.7613 -1.6666 -0.4369 3.3917 3.4502 3.4951 -1.7352 -1.5371 1.3763 1.5693 -3.4897 -3.2916 2.3642 2.5566 -4.1267 -5.1813 -5.259 -1.6119 -0.8984 0.4544 0.3713 1.2097 0.8875 -0.9891 0.8205 0.6107 0.4956 0.8185 -1.8294 0.199 0.0486 0.308 0.5528 -0.9555 1.3927 -1.2819 1.0657 -1.1359 1.2122 -0.0519 -1.6031 0.7444 -0.59 -0.2446 2.2875 0.9922 -1.2686 -1.3041 0.5574 1.9096 0.9873 -2.8901 -1.5713 0.5178 0.5319 -0.4848 0.9813 1.116 -1.8101 2.3841 -2.08 2.1091 -2.1261 2.064 -2.6419 1.5329 -0.4923 0.6609 -1.0515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B4B8FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.6406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17897454006228670109 10764073 3 14277340404528020536 11135926 11 18339920519460723813 11578080 2 17240776076644230495 11963148 33 18192427687737402915 12597179 24 18188211029946458507 12788726 201 17417824928781680689 13009979 54 17844531002584688467 13083527 12 18339348665707814562 13257819 101 17168692158814763309 133893 2 18190201013207287000 13540713 5 18200606778489230145 13911987 19 18118978120146463501 13968360 50 18336261344642159478 14863182 85 18342162389199419994 15537594 2 18059576949417089063 1813 80 18124596383808554279 20028762 73 17550695616892651139 20554085 129 18200866405062316760 20567600 347 18340777038960823380 20600515 1 17335350333664209284 20775438 99 18337382838061425139 21033648 144 17606397919959740909 21033648 29 12830863726695640653 21054139 6 18057034925213692037 21344244 246 18411141325379529630 22182313 1 17823441407892158275 23366157 5 18188505570598473984 23419403 2 17823685383467085942 23559900 14 18041007206608265131 25147074 1 18201449017275499769 25222932 49 18057040431721072655 312423 11 18341619157778380313 404807 78 17613137986684424847 44802255 64 17463721997310561684 46194498 28 18188192227186077559 59755656 215 18409174320093072388 6669772 16 18339088189496322214 70251023 43 18265335002183094379 7471813 234 18266461996968980534 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.26 12.03 4.7 1.55 20.06 2.82 -0.38 1.6 -3.45 -10.39 -0.52 0.52 -0.03 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1165.345 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 5 3 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.46 10 -0.2 11 -0.15 12 0.23 13 0.23 14 -0.02 15 0.05 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.19 27 0.14 3 -0.81 34 0.15 4 0.33 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.45 6 -0.18 7 0.27 8 0.27 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 4 cation 5 4 6 9 10 11 rings 6 1 3 7 8 12 13 rings 6 14 19 20 24 25 26 rings 6 15 17 18 21 22 23 rings 27 0 0 0 0 0 0 0 1 1