2474 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 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 10 4 6 9 10 13 37 5 10 22 7 23 24 8 25 26 8 27 28 29 30 11 31 32 12 33 34 14 35 36 15 16 38 39 40 17 19 18 20 21 41 21 42 43 44 45 46 47 48 49 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 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 2 5 10 22 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 -0.0084 -2.3135 1.2097 -1.0687 -0.973 -3.4961 -2.1942 -3.464 -2.4267 0.0944 -3.7059 -3.8545 2.4866 -5.1073 3.4503 2.7533 4.7093 4.0123 3.1796 1.7266 4.9903 -1.0181 -0.0708 -0.871 -4.422 -3.5905 -2.2057 -2.146 -3.5219 -4.3401 -1.5837 -2.4238 -4.6094 -3.705 -2.9799 -3.8965 1.1668 -5.1905 -5.0812 -6.0064 5.4828 4.248 2.4085 4.0739 2.8515 0.8965 1.341 2.1408 5.9704 0.0139 0.5416 0.4589 1.1382 2.6364 1.2544 3.3965 2.7426 -0.881 0.4673 -1.4707 -2.9478 -0.0823 -3.5514 0.7182 -1.4039 0.1851 -1.9372 2.144 -2.2802 -1.1427 0.9959 3.0647 2.7882 0.9055 1.1293 3.3988 4.4415 2.873 3.2421 -1.4591 -1.0171 -0.9925 -1.3553 -3.508 -3.0603 0.9933 -4.6085 -3.4824 -3.0384 0.7894 -2.9699 2.2038 2.6446 2.7062 -2.4625 -1.818 -3.2542 -1.558 1.4094 0.1259 -0.5539 -0.3928 -0.0733 -0.3898 -0.571 -0.0454 -0.22 0.2742 0.3714 0.0046 -0.2732 0.6191 0.322 -0.5985 0.5982 -0.3223 0.6791 -1.2398 0.2761 -1.4812 -0.5275 1.0102 0.0725 -1.4765 -1.6678 -0.2458 1.0428 -0.4747 0.1728 -1.3098 -0.015 1.4624 0.3552 -1.0851 -1.419 0.3477 1.7112 0.2632 1.0647 -0.5655 1.4541 1.0659 -0.2017 -0.5494 -2.1547 -1.5222 0.4916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000009AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.5581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18412262809300278102 10688039 33 18262799695952489951 1100329 8 15891375868938990920 11370993 70 18198054777255937718 11405975 8 18340204094428795424 11552529 35 17988925604406282923 12173636 292 17976255738572539237 12403259 226 18411415124896111344 12500047 106 18192991513251436636 12553582 1 18120957237097484215 13140716 1 18413674603858127169 13583140 156 18060126640089120612 14790565 3 16968862749538867629 15042514 8 18408890625119422969 15099037 37 18411134749072241335 15352361 1 18337391668550569747 17349148 13 16877661262206765170 17492 89 18409448094288711002 19141452 34 18337677408371523229 200 152 17416954046236098980 20261772 1 17988081222225961710 20645477 56 18265053518363585485 20645477 70 17345184490079706220 21065198 57 18339078173247524044 21478907 32 18337111271852801851 221490 88 18342177752561155630 23402539 116 18187640293543922012 23557571 272 18410856546781280953 23558518 356 18260835898943539600 23559900 14 18198337365156542490 3421961 26 17978514457915764835 4214541 1 18339359647960659484 5104073 3 18342733005843376096 58051976 100 18340768143798762428 59554788 248 17561082497191837390 7164475 11 18334018327815379989 7399639 24 18126834122152481520 7970288 3 18192992853777969091 9709674 26 18198905820588371559 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.34 10.43 4.12 0.9 1.93 0.13 -0.01 6.52 -1.48 -5.98 0.21 0.21 0.16 1.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 851.2 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 57 40 51 53 44 35 70 69 68 42 67 65 27 61 63 33 48 6 66 31 26 50 20 24 45 28 55 46 56 49 59 43 39 60 38 64 52 41 29 17 54 21 37 8 62 10 34 5 47 36 14 23 16 4 25 30 18 9 3 58 11 19 15 13 32 12 2 22 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.57 13 0.12 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 0.14 2 -0.81 20 0.14 21 -0.15 3 -0.55 37 0.37 4 0.33 41 0.15 42 0.15 49 0.15 6 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 cation 1 3 donor 6 13 15 16 17 18 21 rings 6 2 4 5 6 7 8 rings 21 1 0 1 0 0 0 0 1 2