PC-Compounds ::= { { id { id cid 60606 }, 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 }, element { cl, s, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 16, 11, 15, 14, 21, 14, 6, 7, 8, 9, 22, 23, 10, 24, 25, 12, 14, 26, 11, 27, 28, 11, 13, 16, 17, 15, 29, 30, 18, 19, 31, 20, 32, 20, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 14, below 26, parity clockwise, 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 }, conformers { { x { { 31828, 10, -4 }, { -4966, 10, -3 }, { 14377, 10, -4 }, { 17297, 10, -4 }, { -5596, 10, -4 }, { -13355, 10, -4 }, { -11631, 10, -4 }, { 8271, 10, -4 }, { -27334, 10, -4 }, { -26173, 10, -4 }, { -3334, 10, -3 }, { 16613, 10, -4 }, { -3447, 10, -3 }, { 13779, 10, -4 }, { -47467, 10, -4 }, { 27346, 10, -4 }, { 13124, 10, -4 }, { 348, 10, -2 }, { 2058, 10, -3 }, { 31418, 10, -4 }, { 19593, 10, -4 }, { -8746, 10, -4 }, { -14358, 10, -4 }, { -10825, 10, -4 }, { -7008, 10, -4 }, { 8148, 10, -4 }, { -26456, 10, -4 }, { -33689, 10, -4 }, { -31113, 10, -4 }, { -55777, 10, -4 }, { 5003, 10, -4 }, { 43277, 10, -4 }, { 18001, 10, -4 }, { 37233, 10, -4 }, { 19536, 10, -4 }, { 29895, 10, -4 }, { 13276, 10, -4 } }, y { { 3367, 10, -4 }, { -39, 10, -3 }, { -20054, 10, -4 }, { -28681, 10, -4 }, { -5183, 10, -4 }, { -16995, 10, -4 }, { 7407, 10, -4 }, { -6203, 10, -4 }, { -17163, 10, -4 }, { 7905, 10, -4 }, { -3502, 10, -4 }, { 5352, 10, -4 }, { 19502, 10, -4 }, { -19665, 10, -4 }, { 16422, 10, -4 }, { 10167, 10, -4 }, { 10911, 10, -4 }, { 20831, 10, -4 }, { 21576, 10, -4 }, { 26536, 10, -4 }, { -32141, 10, -4 }, { -2651, 10, -3 }, { -17067, 10, -4 }, { 8064, 10, -4 }, { 16407, 10, -4 }, { -6271, 10, -4 }, { -20285, 10, -4 }, { -24443, 10, -4 }, { 29591, 10, -4 }, { 23239, 10, -4 }, { 7146, 10, -4 }, { 24811, 10, -4 }, { 25967, 10, -4 }, { 34827, 10, -4 }, { -31132, 10, -4 }, { -33722, 10, -4 }, { -40632, 10, -4 } }, z { { -23503, 10, -4 }, { 3676, 10, -4 }, { 12016, 10, -4 }, { -9149, 10, -4 }, { -1523, 10, -4 }, { -5849, 10, -4 }, { -6443, 10, -4 }, { -6073, 10, -4 }, { 654, 10, -4 }, { -2831, 10, -4 }, { 158, 10, -4 }, { -976, 10, -4 }, { -2263, 10, -4 }, { -1649, 10, -4 }, { 1174, 10, -4 }, { -8286, 10, -4 }, { 11231, 10, -4 }, { -326, 10, -3 }, { 16256, 10, -4 }, { 9012, 10, -4 }, { 17629, 10, -4 }, { -301, 10, -3 }, { -16793, 10, -4 }, { -17382, 10, -4 }, { -2306, 10, -4 }, { -17045, 10, -4 }, { 11136, 10, -4 }, { -4512, 10, -4 }, { -4292, 10, -4 }, { 2322, 10, -4 }, { 17382, 10, -4 }, { -878, 10, -3 }, { 25849, 10, -4 }, { 12935, 10, -4 }, { 28514, 10, -4 }, { 143, 10, -2 }, { 14853, 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 "0000ECBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 599237, 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 { 25432, 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 18339091461523339045", "10366900 7 18337113475081302233", "10382601 240 18187361021701019400", "10498660 4 18339640139759319565", "10646746 165 18341613779936344268", "1100329 8 17334508107177467649", "11578080 2 12553732632516027206", "12644460 14 18338525140304822971", "12730499 353 18342749537330785691", "12788726 201 17254278921421541866", "13140716 1 18337942480741237912", "13294875 104 18271795827023391440", "13464514 151 18341339928642206236", "13533116 47 18261671481506414355", "13878862 14 18192978332878358189", "13965767 371 18041542698614619564", "14022347 108 17692538814391996623", "14178342 30 18189331436911681099", "14223421 5 18410575102381206699", "14251757 17 17845955003497666740", "14955137 171 18269832017720870154", "15238133 3 18198346151984806289", "16945 1 18129119869566443900", "17868525 174 17756135692577043289", "17980427 23 17841957097366982310", "18186145 218 17986970706917865988", "18981168 100 17969204686256206181", "19784866 9 18409725145448743344", "20567600 347 18261390108791319418", "20600515 1 17470431942548311302", "20645477 70 17275117136157145516", "20671657 1 18410290268333797747", "20691752 17 17240482490065362591", "21120745 212 17403185798867825530", "21501502 16 18339912762808147239", "21524375 3 18267580385178235550", "21864079 5 18131068204403413265", "2255824 54 18042128665329168523", "23366157 5 18114460076300865954", "23558518 356 17764015170631922196", "23559900 14 18199467654367364327", "25 1 17917434297400907092", "350125 39 18336265635209162029", "394222 165 18409726279151285282", "474 4 17822020842773525117", "495365 180 18129928006360310693", "5104073 3 18336553708126097553", "5265222 85 18050016781871483900", "5895379 119 17057815005441330257", "633830 44 18269836565632021740", "6442390 28 18196094558345161015", "7097593 13 18118105984161034883", "7226269 152 17774152543866656712", "7364860 26 18342174427876822854", "7808743 9 17978228593076906212", "81228 2 17257917720872198018" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42117, 10, -2 }, { 802, 10, -2 }, { 333, 10, -2 }, { 148, 10, -2 }, { 858, 10, -2 }, { 176, 10, -2 }, { -8, 10, -2 }, { -448, 10, -2 }, { -29, 10, -2 }, { -24, 10, -1 }, { 128, 10, -2 }, { -187, 10, -2 }, { 18, 10, -2 }, { 8, 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 { 886128, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2398, 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, 11, 13, 17, 15, 10, 5, 18, 19, 20, 2, 3, 9, 6, 16, 12, 8, 14, 4, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.18", "11 -0.14", "12 -0.14", "13 -0.15", "14 0.66", "15 -0.11", "16 0.18", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.28", "29 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.81", "6 0.27", "7 0.45", "8 0.47", "9 0.18" } }, { 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 { 48, 10, -1 } }, { 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 { "5", "1 4 acceptor", "1 5 cation", "5 2 10 11 13 15 rings", "6 12 16 17 18 19 20 rings", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }