PC-Compounds ::= { { id { id cid 22394365 }, 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, 39, 40, 41 }, element { cl, s, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 26, 23, 26, 7, 21, 19, 40, 19, 8, 10, 11, 17, 9, 15, 12, 13, 17, 27, 28, 12, 19, 29, 14, 30, 16, 18, 16, 31, 32, 20, 22, 33, 34, 21, 35, 23, 36, 37, 38, 24, 25, 39, 26, 41 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single } }, 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, 39, 40, 41 }, conformers { { x { { -74781, 10, -4 }, { -50557, 10, -4 }, { -24773, 10, -4 }, { 26996, 10, -4 }, { 11251, 10, -4 }, { 17304, 10, -4 }, { -1252, 10, -3 }, { 22766, 10, -4 }, { 32358, 10, -4 }, { 6934, 10, -4 }, { 23093, 10, -4 }, { 32452, 10, -4 }, { 39534, 10, -4 }, { 36854, 10, -4 }, { 1998, 10, -3 }, { 27221, 10, -4 }, { -6649, 10, -4 }, { 44398, 10, -4 }, { 19713, 10, -4 }, { -14645, 10, -4 }, { -25923, 10, -4 }, { 3746, 10, -3 }, { -37387, 10, -4 }, { -39585, 10, -4 }, { -52248, 10, -4 }, { -59247, 10, -4 }, { 8048, 10, -4 }, { 8539, 10, -4 }, { 38763, 10, -4 }, { 47031, 10, -4 }, { 12527, 10, -4 }, { 25185, 10, -4 }, { 54541, 10, -4 }, { 45695, 10, -4 }, { -12432, 10, -4 }, { 27452, 10, -4 }, { 43272, 10, -4 }, { 36415, 10, -4 }, { -32576, 10, -4 }, { 24536, 10, -4 }, { -55978, 10, -4 } }, y { { -13954, 10, -4 }, { 2489, 10, -4 }, { 17206, 10, -4 }, { 3863, 10, -3 }, { 39545, 10, -4 }, { 11041, 10, -4 }, { 22535, 10, -4 }, { -1584, 10, -4 }, { -1476, 10, -4 }, { 15191, 10, -4 }, { 19104, 10, -4 }, { 11642, 10, -4 }, { -13302, 10, -4 }, { -24773, 10, -4 }, { -12976, 10, -4 }, { -24591, 10, -4 }, { 12913, 10, -4 }, { -37349, 10, -4 }, { 32849, 10, -4 }, { 14, 10, -2 }, { 4618, 10, -4 }, { -46075, 10, -4 }, { -3422, 10, -4 }, { -16247, 10, -4 }, { -21288, 10, -4 }, { -12124, 10, -4 }, { 9324, 10, -4 }, { 25528, 10, -4 }, { 15099, 10, -4 }, { -13454, 10, -4 }, { -12987, 10, -4 }, { -33557, 10, -4 }, { -3495, 10, -3 }, { -43077, 10, -4 }, { -7815, 10, -4 }, { -49024, 10, -4 }, { -55178, 10, -4 }, { -40787, 10, -4 }, { -21915, 10, -4 }, { 48037, 10, -4 }, { -31153, 10, -4 } }, z { { 12771, 10, -4 }, { 7814, 10, -4 }, { 1326, 10, -4 }, { 15376, 10, -4 }, { -862, 10, -4 }, { -6258, 10, -4 }, { -2488, 10, -4 }, { -5709, 10, -4 }, { 4441, 10, -4 }, { -15483, 10, -4 }, { 3171, 10, -4 }, { 9956, 10, -4 }, { 7118, 10, -4 }, { -439, 10, -4 }, { -13344, 10, -4 }, { -10506, 10, -4 }, { -9662, 10, -4 }, { 2352, 10, -4 }, { 5295, 10, -4 }, { -10705, 10, -4 }, { -3627, 10, -4 }, { 12773, 10, -4 }, { -1395, 10, -4 }, { -5917, 10, -4 }, { -1769, 10, -4 }, { 5769, 10, -4 }, { -2468, 10, -3 }, { -1862, 10, -3 }, { 18038, 10, -4 }, { 14985, 10, -4 }, { -21219, 10, -4 }, { -16318, 10, -4 }, { 5781, 10, -4 }, { -6917, 10, -4 }, { -15891, 10, -4 }, { 9442, 10, -4 }, { 14552, 10, -4 }, { 22307, 10, -4 }, { -11923, 10, -4 }, { 16678, 10, -4 }, { -4223, 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 "0155B5FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 367377, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 509, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17406541516555063864", "10693767 8 12108323938485865216", "11070050 100 17700678829990580920", "114674 6 18260264178783061826", "11796584 16 17462835481294875806", "12107183 9 18198635332955844257", "12633257 1 18129108814136169899", "12969540 37 18335414690671629694", "13103583 49 17985555446321117074", "13140716 1 17980469380730912644", "13533116 47 18337960081928725403", "13583140 156 18342727546988071589", "13631057 29 18045505210558393366", "13785724 45 18128271012145868047", "13911852 28 18337386020388890335", "13955234 65 18340767164472541496", "14211702 104 17898300652670101163", "14347424 109 18343026597313361393", "14565420 104 17770776020202400160", "14863182 85 18118122700242166852", "14866123 147 17833829374708267513", "15142526 21 17267214057215218713", "15250474 111 17986666181279361991", "15475509 84 18059582347658802393", "16992610 120 17760375783720747692", "17492 89 18410292510676010855", "17859628 70 18409449227901101060", "1813 80 17676211294953592453", "1979834 28 17632584816446679495", "20775530 9 18338509729841417030", "21033648 29 16199019488272233379", "21049683 271 18408895044662175388", "21197605 99 17906173202362489019", "21421861 104 18271812371052857525", "21859007 373 18114733855930702317", "23559900 14 18339350895154862005", "23845131 108 17547558740230285240", "2838139 119 9582075053118924682", "3117164 225 18271254807458209985", "316301 35 18262514789075551978", "3178227 256 18340484590812670408", "3421961 26 18410855477376791213", "345986 75 17989211425826529217", "44317340 157 9367358029032166337", "484985 159 17398666801439261914", "50009960 94 18042945709985766323", "5104073 3 18272375231175820033", "5309563 4 18339359639286621246", "58260988 521 18262222397087865256", "6201460 15 16594201447992426003", "6679774 75 18044922710097964248", "7097593 13 18272645757658699532", "7808743 9 10302936866020194726", "7970288 3 18191866725704863010", "86090 222 17675930902029709043", "8988823 20 18271806878201149237" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51322, 10, -2 }, { 1331, 10, -2 }, { 502, 10, -2 }, { 128, 10, -2 }, { 2497, 10, -2 }, { 22, 10, -2 }, { -2, 10, -2 }, { 1285, 10, -2 }, { 527, 10, -2 }, { -795, 10, -2 }, { 17, 10, -1 }, { -28, 10, -2 }, { -1, 10, -2 }, { 51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1113571, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 34, 20, 58, 45, 29, 57, 22, 59, 51, 43, 50, 40, 33, 13, 52, 26, 2, 56, 14, 35, 53, 46, 19, 42, 55, 24, 8, 15, 41, 28, 47, 38, 23, 7, 48, 32, 18, 10, 31, 54, 11, 30, 6, 62, 44, 37, 25, 4, 21, 49, 27, 61, 5, 9, 3, 36, 17, 12, 60, 63, 39, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.12", "10 0.44", "11 -0.24", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.11", "18 0.14", "19 0.81", "2 -0.08", "20 -0.15", "21 0.14", "23 0.04", "24 -0.15", "25 -0.15", "26 0.16", "29 0.15", "3 -0.02", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "39 0.15", "4 -0.65", "40 0.5", "41 0.15", "5 -0.57", "6 0.05", "7 -0.41", "8 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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 { "10", "1 22 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "3 4 5 19 anion", "5 2 23 24 25 26 rings", "5 3 7 17 20 21 rings", "5 6 8 9 11 12 rings", "6 8 9 13 14 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }