5328760 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 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 16 30 17 31 18 32 9 20 33 22 9 12 14 10 13 15 11 11 23 22 16 24 17 25 19 26 21 27 18 20 19 28 21 29 1 1 1 1 1 1 2 1 1 3 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 10 8 23 11 9 22 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 4.8427 -5.0129 6.1362 1.1871 -6.3556 0.047 2.4989 -2.5613 1.1973 -1.2321 -0.0575 3.0573 -3.1619 3.1277 -3.2351 4.2864 -4.4363 4.9359 4.3565 -5.1101 -4.5093 -0.0012 -1.2452 2.552 -2.644 2.6825 -2.7804 4.8517 -5.023 5.6893 -5.8908 6.4343 -6.6649 -2.1432 -2.0598 -0.6714 1.7895 -0.5155 -1.0046 0.5958 0.5839 1.0543 0.9728 0.5824 -0.5674 -0.5639 1.3421 1.3585 -0.9989 -0.9371 -0.26 0.9106 -0.1623 0.9854 -0.2913 1.6244 -1.1431 -1.174 2.2549 2.2561 1.4959 1.5981 -2.2899 -2.1655 -0.0376 0.1363 0.876 0.9604 -1.0945 1.9025 -0.9205 -1.7914 0.3904 0.3574 0.9202 0.8017 0.2494 0.8888 0.8747 -0.5899 -0.5869 0.3899 0.4475 -0.599 -1.0888 -0.4967 -1.014 -0.8772 1.673 1.6597 1.6119 -0.9753 -0.9993 -1.859 -1.75 0.4194 0.5544 -1.7694 -1.5728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00514F7800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.7469 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.606 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13334746725772145920 10670039 82 12396572963364274894 11543360 7 17894633672887845248 11796584 16 18408324371671740291 12107183 9 17320406904857997753 12236239 1 18341055134236206396 12596602 18 14476957887180654455 12616971 3 16630518579561573165 12633257 1 17489032660075848247 13167823 11 18186518808626297307 13631057 29 13118582808877622177 13668630 136 18131355210627880670 13862211 1 17489590056129952606 14251764 18 14836118858705593638 14528608 73 16950285130555594084 14573314 32 17749107785665576653 14849402 71 13110660780423433842 15183329 4 17967250875367945993 15188451 53 15123498229879261141 15348495 7 12391505399479650350 15788980 27 18343299267116452573 17349148 13 17203614795543614509 17834072 33 17749108902346608516 17844677 252 18333456447367123333 17870717 6 18260267452170074459 1813 80 16702030780918725760 18222031 100 17704069603206350712 200 152 18412543193371028817 20028762 73 16486683770897388255 20369508 70 18131345328451587856 20645477 70 18113898222133720090 21150785 3 15936414468036490043 21682296 61 17416980434483602398 221357 26 17822005402392976525 23402539 116 18335978688924463133 23522609 53 18126032501325760057 23557571 272 18335981987559677389 23559900 14 18187079602801691017 29717793 49 18261109651616109244 3004659 81 18113615643498179082 34797466 226 17822300114368845741 351380 3 17632859724127620060 465052 167 18202007663149353167 5104073 3 18131070424268412577 542803 24 16660360377184653901 59755656 520 18260267401047432513 633830 44 15430043162123723284 7495541 125 18342176708282911001 8863177 126 18199187480692125219 960060 61 17531250539317387658 9841814 1 17632572777874589728 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 418.42 14.1 1.63 1.36 2.68 0.41 0.01 4.72 -3.63 -0.12 0.31 -0.31 -0.15 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 102 120 64 110 48 21 65 42 115 92 2 86 121 18 108 58 118 101 49 24 124 78 98 114 40 90 60 62 22 126 113 96 3 89 47 99 117 37 23 82 61 106 85 127 16 56 46 74 4 17 26 125 57 88 39 53 94 52 103 20 95 122 75 70 41 25 116 128 111 79 59 73 63 109 104 119 80 45 100 76 51 123 87 14 38 54 44 69 91 15 8 93 27 71 43 55 77 112 12 28 13 7 19 50 97 107 81 105 11 34 68 6 32 72 10 33 36 5 66 31 83 30 67 35 9 84 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.53 10 -0.18 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.49 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.57 5 -0.53 6 -0.56 7 0.09 8 0.03 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 7 12 14 16 18 19 rings 6 8 13 15 17 20 21 rings 22 0 0 0 1 1 0 0 1 264