PC-Compounds ::= { { id { id cid 100079 }, atoms { aid { 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 }, element { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21 }, aid2 { 20, 7, 9, 9, 5, 6, 8, 22, 9, 10, 23, 7, 24, 25, 11, 26, 12, 13, 14, 15, 27, 28, 29, 16, 30, 17, 31, 18, 32, 19, 33, 20, 34, 20, 35, 21, 36, 21, 37, 38 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 8, below 22, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 11, below 26, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -55966, 10, -4 }, { 2975, 10, -3 }, { 35454, 10, -4 }, { 3148, 10, -4 }, { 11829, 10, -4 }, { 659, 10, -3 }, { 21424, 10, -4 }, { -11798, 10, -4 }, { 26652, 10, -4 }, { 9832, 10, -4 }, { 25508, 10, -4 }, { -16833, 10, -4 }, { -2027, 10, -3 }, { 8224, 10, -4 }, { 963, 10, -3 }, { -30518, 10, -4 }, { -33955, 10, -4 }, { 6394, 10, -4 }, { 7802, 10, -4 }, { -3908, 10, -3 }, { 6185, 10, -4 }, { 5596, 10, -4 }, { 9123, 10, -4 }, { 592, 10, -4 }, { 4122, 10, -4 }, { 23821, 10, -4 }, { 19446, 10, -4 }, { 36029, 10, -4 }, { 24698, 10, -4 }, { -10691, 10, -4 }, { -16396, 10, -4 }, { 8707, 10, -4 }, { 10893, 10, -4 }, { -34387, 10, -4 }, { -40508, 10, -4 }, { 5222, 10, -4 }, { 7645, 10, -4 }, { 4783, 10, -4 } }, y { { -111, 10, -3 }, { -18315, 10, -4 }, { 3313, 10, -4 }, { -11313, 10, -4 }, { -1506, 10, -4 }, { -25633, 10, -4 }, { -2836, 10, -3 }, { -8724, 10, -4 }, { -5119, 10, -4 }, { 12886, 10, -4 }, { -29656, 10, -4 }, { -3874, 10, -4 }, { -11242, 10, -4 }, { 15619, 10, -4 }, { 23168, 10, -4 }, { -1507, 10, -4 }, { -8879, 10, -4 }, { 28785, 10, -4 }, { 36335, 10, -4 }, { -401, 10, -3 }, { 39144, 10, -4 }, { -10581, 10, -4 }, { -2142, 10, -4 }, { -32931, 10, -4 }, { -27002, 10, -4 }, { -37815, 10, -4 }, { -37149, 10, -4 }, { -32641, 10, -4 }, { -2013, 10, -3 }, { -2086, 10, -4 }, { -15051, 10, -4 }, { 7989, 10, -4 }, { 21112, 10, -4 }, { 2216, 10, -4 }, { -10881, 10, -4 }, { 30989, 10, -4 }, { 44401, 10, -4 }, { 49398, 10, -4 } }, z { { -3402, 10, -4 }, { -6097, 10, -4 }, { -7847, 10, -4 }, { 2225, 10, -4 }, { -5942, 10, -4 }, { -1898, 10, -4 }, { 85, 10, -4 }, { 804, 10, -4 }, { -6224, 10, -4 }, { -132, 10, -3 }, { 14728, 10, -4 }, { -11214, 10, -4 }, { 11536, 10, -4 }, { 12223, 10, -4 }, { -10684, 10, -4 }, { -12517, 10, -4 }, { 10234, 10, -4 }, { 16449, 10, -4 }, { -6457, 10, -4 }, { -1792, 10, -4 }, { 7109, 10, -4 }, { 12871, 10, -4 }, { -1656, 10, -3 }, { 3679, 10, -4 }, { -12515, 10, -4 }, { -4919, 10, -4 }, { 19907, 10, -4 }, { 15423, 10, -4 }, { 20057, 10, -4 }, { -19955, 10, -4 }, { 20945, 10, -4 }, { 19903, 10, -4 }, { -21277, 10, -4 }, { -21969, 10, -4 }, { 18673, 10, -4 }, { 2702, 10, -3 }, { -13729, 10, -4 }, { 10403, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000186EF00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 628755, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 17327776253000173609", "10366900 7 18187648050503044911", "104564 63 18053956060432279382", "11578080 2 17199359539626283418", "11582403 64 15981711198384081248", "116883 192 17836368146576741639", "12156800 1 17252826522521743553", "12173636 292 17475512158862680213", "12293681 160 18193865793200973812", "12730499 353 18264777747725507459", "12788726 201 18048878485628669602", "13132413 78 18271259239125954704", "13134695 92 18412537695991991389", "13140716 1 18049436238565732403", "13149001 5 17836676341050993902", "13294875 104 18198057178184938432", "13583140 156 18338243781836086999", "13681431 1 18412548699497873198", "13911987 19 18191049930963426358", "14713325 29 16603520337655686148", "14866123 147 16606028795956546219", "15230672 131 17685783824097091108", "15420108 30 17843657067171596426", "16945 1 18334582377317274198", "18785283 64 18190467258161355097", "18981168 100 17834678579620300421", "21041028 32 18194397801787565879", "21524375 3 17766281259590596823", "21731228 192 17689988355357945161", "22289505 5 18335976468336291341", "2255824 54 18269272524825264399", "23175994 123 18409459067555222895", "23419403 2 17396366769322060718", "23526113 38 17967251975280676115", "23558518 356 17758685442904321018", "23559900 14 18187928443311481727", "238 59 18194672890132440799", "25147074 1 17683821908430963358", "283562 15 18194125105951491634", "350125 39 17690288526490740846", "474 4 18197770223141161889", "495365 180 18267014141317246597", "5895379 119 16055781788301986033", "6438718 38 17484515638554527501", "6442390 28 17473843091463617171", "70251023 43 18127703625533999630", "7164475 11 17906172854395921174", "7364860 26 18340484568714808647", "7471813 234 18060412504764974881", "81228 2 17761493590900323346", "84936 182 17984983949694402561", "9981440 41 16120479551940516328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4223, 10, -1 }, { 635, 10, -2 }, { 435, 10, -2 }, { 136, 10, -2 }, { 976, 10, -2 }, { 303, 10, -2 }, { -3, 10, -1 }, { -267, 10, -2 }, { 87, 10, -2 }, { -457, 10, -2 }, { -113, 10, -2 }, { -9, 10, -2 }, { 29, 10, -2 }, { 2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 903912, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 9, 30, 14, 33, 32, 17, 27, 34, 23, 26, 13, 31, 22, 28, 5, 29, 10, 2, 1, 25, 20, 24, 18, 12, 7, 11, 15, 3, 19, 8, 16, 21, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.18", "21 -0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 0.14", "5 0.2", "7 0.28", "8 -0.14", "9 0.66" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 3 acceptor", "6 10 14 15 18 19 21 rings", "6 2 4 5 6 7 9 rings", "6 8 12 13 16 17 20 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }