61044309 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 14 15 15 16 16 17 17 18 12 13 11 28 11 6 8 10 12 14 7 11 19 9 20 21 9 22 23 24 25 12 26 27 14 15 16 17 29 18 30 18 31 32 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 7 11 19 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 1.0803 -5.1169 -3.1511 -1.7952 1.41 -3.2124 -3.8399 -1.4667 -2.6951 -0.9222 -3.7862 0.523 2.659 2.6402 3.8298 3.8369 5.0003 5.0061 -3.3601 -4.2112 -4.6691 -0.5688 -1.3479 -2.666 -2.7902 -1.2083 -1.0183 -5.513 3.8327 3.8527 5.9176 5.9261 -1.4817 -1.0689 -1.9831 0.2672 0.7333 0.2981 1.4043 1.6043 1.9449 -0.145 -1.04 -0.1796 -0.7884 0.398 -1.2605 1.1361 -0.511 0.672 0.4998 2.2012 1.0796 1.6192 2.3287 1.428 3.0182 -1.1406 0.5342 -1.9397 -2.1833 2.0618 -0.8586 1.2417 -0.2603 0.3239 -0.3806 0.0286 1.0193 0.405 -0.4434 -0.4666 -1.2873 1.1195 0.0674 0.6987 -0.2664 0.473 -0.8813 0.6 -0.7401 -0.0094 1.4731 0.2125 -1.0804 -1.0923 0.3494 -2.2547 -1.4758 1.4823 1.9775 0.1069 -1.4533 1.1684 -1.2081 0.0896 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A3765500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.5479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.723 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18040989596973410477 10646746 165 18259982639718977196 10680689 15 18261117361187920145 11089746 13 14996285851258056830 11287383 113 18412826902120915616 11552529 35 17202759448913147615 11759241 127 18260547870015203020 12186901 62 18335979792509005343 12236239 1 15936406749436778003 12403259 415 18343860043980238432 12670546 177 18411706504030197572 12670546 56 16950554472687628080 128620 24 18334013895313905278 12916748 109 17894916243307647520 13167823 11 18187359887998770330 13760787 5 16343699937162785944 14251751 93 18413384328409148094 14350574 20 18130796659269433790 15788980 27 18186802440056340362 15961568 22 17896037822932123964 17349148 13 16805324400789595978 18186145 218 18342459205851929448 19141452 34 18201159957682105343 192875 21 16950569903919580044 19433438 38 18410575063436402630 1986462 14 18409168779247617805 200 152 17346882230348212122 20300324 65 18113902649854585901 20645477 56 18261956228894932405 20645477 70 17988933232542780126 20871999 31 18334851702364059533 21713013 43 18342739610986215975 22094290 60 18334295361938064657 221490 88 18200034083006879546 22393880 68 18336829663458155886 23402539 116 17894346670477777804 23402655 69 18272933791451137636 23557571 272 18408889529137930037 23559900 14 18269834229834496010 2871803 45 18409722976416671815 3268164 11 17822003207722151773 3323516 105 18272932734667597970 351380 180 18113617893860477704 4028521 119 18115020801598417173 4214541 1 18412827962577008473 4325135 7 18410859905799258076 4990 188 18341334414236572486 5104073 3 18410855421547381578 5281201 14 18410862049130480420 77779 3 18342459227078852352 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 352.58 10.77 1.8 1.01 2.13 0 -0.02 -0.5 -1.5 -1.3 -0.44 0.1 0.16 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 749.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 33 37 81 88 51 48 15 85 24 84 89 46 45 86 67 58 35 78 61 87 56 80 63 40 73 49 76 12 52 47 41 68 4 75 36 71 54 64 83 82 69 10 34 55 7 25 28 30 26 74 65 60 22 43 27 57 18 66 31 29 9 38 53 62 50 21 77 17 39 59 14 72 3 70 20 13 16 23 79 8 19 2 5 11 32 44 42 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 10 0.45 11 0.66 12 0.2 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.65 28 0.5 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.81 5 -0.57 6 0.33 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 11 anion 5 1 5 12 13 14 rings 5 4 6 7 8 9 rings 6 13 14 15 16 17 18 rings 18 1 0 1 0 0 0 0 1 1