2763156 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 16 18 4 6 11 9 10 34 5 19 20 7 21 22 12 13 23 8 10 9 14 15 24 25 26 27 28 29 30 31 32 33 16 35 17 36 17 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.3046 -3.318 1.7298 -2.0769 -1.1001 -4.2293 0.1767 1.3492 2.3083 0.4415 -3.0435 -5.5499 -4.4534 1.6876 3.594 2.97 3.9071 2.3022 -2.2575 -1.587 -1.5779 -0.8447 -3.7983 -0.1696 -2.4955 -2.483 -3.9525 -6.3085 -5.9449 -5.468 -3.5957 -5.2953 -4.6971 2.1901 0.9212 4.3241 4.8995 2.7385 2.0224 1.4351 -2.5287 -0.227 2.7162 0.3687 0.6739 -0.4923 1.2511 0.5315 1.4741 2.5917 -1.4614 -1.0541 0.7933 -0.8355 1.1164 -1.2081 -0.2456 -3.4642 1.3337 -0.28 1.3607 -0.2253 -1.2333 3.4687 -2.1943 -1.274 -1.9401 -1.0421 -0.462 -2.0984 1.0588 0.6725 1.6401 3.5927 -1.5411 1.865 -0.551 -4.4639 -3.3396 -3.4298 0.2654 -0.4053 0.0007 0.0778 -1.0728 0.7089 -0.6068 -0.2432 0.1337 -0.446 -1.1424 0.1899 1.4988 -0.1985 0.5546 0.2205 0.5908 -0.1259 0.5632 0.8172 -1.7843 -1.6416 1.3967 -0.6082 -0.5389 -2.0627 -1.5175 0.9814 -0.6436 -0.1267 2.1255 2.1911 0.8466 0.2039 -0.4949 0.8432 0.9141 -0.0294 -1.1776 0.5425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A29940000000D Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.3297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 114674 6 18187365411010507459 11796584 16 16226869078622103192 12107183 9 17982461395358344017 12251169 10 18271527584761791837 12553582 1 18339073805171040190 12596602 18 17561366214030680523 12633257 1 18261382390698301554 12670546 56 17989485242966455161 12892183 10 18202282498412696481 13140716 1 18122900099734012192 13533116 47 18339928212222197043 13583140 156 17846200181816801529 14251739 40 18412833482053056795 14252887 29 18334293162867434040 14386348 63 17240762912985679819 14790565 3 18120940761645680548 14863182 85 18335425677546288462 15375462 189 18342172284492787844 15422964 175 18335697187766141204 15475509 84 17772754870818398536 15635459 17 18187083948902497403 15848702 151 18407761426456118739 16719943 64 14952374195392019263 17818456 19 17844542002439246577 1813 80 17603311427257907893 20281475 54 18334581204664601901 20432913 95 18333733533182078473 20645477 70 18187916322517945319 20739085 24 18335704953320486140 20871998 22 18336827494251517636 21065198 48 18201725059139504257 21197605 99 17975141156063238395 21427221 339 17987816098252270883 221490 88 18193269690347443446 22224240 67 18198612419131110080 2255824 54 18263930019295826380 23466295 7 17189829943821680166 23557571 272 16732969934391269461 2748010 2 18051671280124196380 33824 294 18408599292702196666 341906 21 16056890096043434753 3421961 26 18410573946639488738 3737641 26 18196942080490539222 5312625 73 9583226254825281485 5352402 22 18187370934728040755 7097593 13 18343303669436818917 83771 10 18335137579044217916 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 354.6 9.55 2.99 1 11.33 1.29 0.05 3.56 3 -3.25 -0.25 0.83 -0.09 -0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 741.074 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 205.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 13 22 74 46 73 59 41 51 16 52 65 53 70 64 67 63 61 26 18 24 30 68 43 62 35 21 69 47 60 49 45 42 54 71 58 7 17 56 31 39 5 25 48 72 15 44 20 55 38 66 12 37 50 33 19 29 27 11 2 23 14 6 1 36 28 57 8 3 40 10 34 32 4 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.3 11 0.27 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.28 2 -0.81 24 0.15 3 0.03 34 0.27 35 0.15 36 0.15 37 0.15 4 0.27 5 0.18 6 0.27 7 -0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 3 6 12 13 hydrophobe 5 3 7 8 9 10 rings 6 8 9 14 15 16 17 rings 18 0 0 0 0 0 0 0 1 1