PC-Compound ::= { id { id cid 9486922 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, n, n, n, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 9, 11, 10, 20, 27, 28, 8, 9, 10, 9, 15, 28, 48, 49, 13, 29, 30, 11, 12, 14, 31, 32, 33, 34, 17, 18, 16, 19, 21, 24, 22, 35, 23, 36, 25, 37, 22, 23, 26, 38, 39, 40, 41, 42, 43, 26, 44, 45, 28, 46, 47 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 10, right 12, rtop 31, rbottom 14, parity opposite, type planar } }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 2344, 10, -3 }, { -5331, 10, -4 }, { -57568, 10, -4 }, { -83568, 10, -4 }, { 18146, 10, -4 }, { 41359, 10, -4 }, { -88181, 10, -4 }, { 19967, 10, -4 }, { 28855, 10, -4 }, { 548, 10, -3 }, { 6882, 10, -4 }, { -3506, 10, -4 }, { 20461, 10, -4 }, { -17732, 10, -4 }, { 50327, 10, -4 }, { 54673, 10, -4 }, { -24153, 10, -4 }, { -24371, 10, -4 }, { 54808, 10, -4 }, { -44443, 10, -4 }, { 63575, 10, -4 }, { -37607, 10, -4 }, { -37826, 10, -4 }, { 49982, 10, -4 }, { 63712, 10, -4 }, { 68095, 10, -4 }, { -65615, 10, -4 }, { -7986, 10, -3 }, { 11641, 10, -4 }, { 29245, 10, -4 }, { -1869, 10, -4 }, { 28759, 10, -4 }, { 11213, 10, -4 }, { 21791, 10, -4 }, { -18931, 10, -4 }, { -193, 10, -2 }, { 51474, 10, -4 }, { 67071, 10, -4 }, { -42711, 10, -4 }, { -42706, 10, -4 }, { 56245, 10, -4 }, { 39702, 10, -4 }, { 50486, 10, -4 }, { 67234, 10, -4 }, { 75023, 10, -4 }, { -65443, 10, -4 }, { -62285, 10, -4 }, { -98044, 10, -4 }, { -84846, 10, -4 } }, y { { -8869, 10, -4 }, { 15935, 10, -4 }, { 188, 10, -3 }, { -3227, 10, -4 }, { 1603, 10, -3 }, { 10581, 10, -4 }, { -5686, 10, -4 }, { 30309, 10, -4 }, { 7519, 10, -4 }, { 10297, 10, -4 }, { -4315, 10, -4 }, { -12606, 10, -4 }, { 37893, 10, -4 }, { -8798, 10, -4 }, { -108, 10, -4 }, { -3667, 10, -4 }, { -9101, 10, -4 }, { -4995, 10, -4 }, { -7082, 10, -4 }, { -1639, 10, -4 }, { -14291, 10, -4 }, { -5496, 10, -4 }, { -1389, 10, -4 }, { 3706, 10, -4 }, { -17705, 10, -4 }, { -21309, 10, -4 }, { -609, 10, -4 }, { -3256, 10, -4 }, { 34053, 10, -4 }, { 31978, 10, -4 }, { -2324, 10, -3 }, { 34433, 10, -4 }, { 36518, 10, -4 }, { 48599, 10, -4 }, { -12086, 10, -4 }, { -4706, 10, -4 }, { -4337, 10, -4 }, { -17237, 10, -4 }, { -571, 10, -3 }, { 1815, 10, -4 }, { 1497, 10, -4 }, { 901, 10, -4 }, { 14536, 10, -4 }, { -23167, 10, -4 }, { -29584, 10, -4 }, { 8189, 10, -4 }, { -9519, 10, -4 }, { -7621, 10, -4 }, { -5637, 10, -4 } }, z { { 749, 10, -4 }, { 4996, 10, -4 }, { 3583, 10, -4 }, { 8037, 10, -4 }, { 4665, 10, -4 }, { 3488, 10, -4 }, { -14375, 10, -4 }, { 6832, 10, -4 }, { 3203, 10, -4 }, { 3965, 10, -4 }, { 1695, 10, -4 }, { 574, 10, -4 }, { -6271, 10, -4 }, { 1372, 10, -4 }, { 1719, 10, -4 }, { -11016, 10, -4 }, { 13636, 10, -4 }, { -10172, 10, -4 }, { 12901, 10, -4 }, { 2849, 10, -4 }, { -12582, 10, -4 }, { 14381, 10, -4 }, { -9428, 10, -4 }, { -23132, 10, -4 }, { 11335, 10, -4 }, { -1406, 10, -4 }, { -7935, 10, -4 }, { -3665, 10, -4 }, { 1289, 10, -3 }, { 12408, 10, -4 }, { -1071, 10, -4 }, { -12524, 10, -4 }, { -11971, 10, -4 }, { -4444, 10, -4 }, { 22686, 10, -4 }, { -1978, 10, -3 }, { 22875, 10, -4 }, { -22442, 10, -4 }, { 23971, 10, -4 }, { -18586, 10, -4 }, { -31847, 10, -4 }, { -25614, 10, -4 }, { -21577, 10, -4 }, { 20037, 10, -4 }, { -2624, 10, -4 }, { -14464, 10, -4 }, { -13417, 10, -4 }, { -12985, 10, -4 }, { -23961, 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 "0090C24A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806618, 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 { 35529, 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 { "10 15 11815890163487071938", "10050765 1 18194681707805839547", "10258939 38 12247411072424298379", "11135609 127 17386294319821075684", "11181472 205 15069165772830304223", "11638347 137 14261355734975367966", "12236239 1 17346318224117626947", "13782708 43 18042977647515150875", "13914758 101 17917715673925199081", "14068700 675 18202847629993622872", "14170010 4 18272367585479826993", "14251757 52 15719392858260621877", "15183329 4 18343589533479722371", "15419008 47 17821721728909962413", "15849732 13 17561360677954881839", "1813 80 18272098188763847812", "18222031 100 18272939319438005648", "18335252 114 18411129260668630597", "20567600 234 13830128391184383234", "21267235 1 18412826854944866602", "21521721 280 8430306940140176102", "21781051 124 18041288741725294875", "21792934 111 18339631288148032672", "21792961 116 17968097469768551338", "221357 26 18408039606581249845", "22224240 67 9223225248000281965", "23559900 14 18335982081320782257", "23569943 247 17486511303546445286", "23576562 1 18192158302480668357", "249057 25 17632588175480038857", "249057 3 18343016714266890263", "3044373 193 14333411168475713472", "3103668 31 18189893115450210853", "335352 9 18412263947819902982", "34797466 226 12175622897605905978", "4325135 7 9583517629105575786", "4625314 4 18337949095982767511", "54076057 255 15647057087949977260", "58902169 19 18201711899739569997", "59682541 35 10159687011328538645", "59755656 520 18187357762565218259", "9663363 56 18411414000078780058" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 2235, 10, -2 }, { 231, 10, -2 }, { 141, 10, -2 }, { 3396, 10, -2 }, { 276, 10, -2 }, { 39, 10, -2 }, { -104, 10, -1 }, { 492, 10, -2 }, { -396, 10, -2 }, { -17, 10, -2 }, { -7, 10, -1 }, { -15, 10, -2 }, { -15, 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 { 1166548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3067, 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 { 3, 19, 15, 7, 1, 11, 6, 12, 10, 14, 16, 2, 18, 20, 17, 5, 4, 13, 8, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "38", "1 -0.24", "10 0.62", "11 0.12", "12 -0.18", "14 0.03", "15 0.18", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.34", "28 0.57", "3 -0.36", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "44 0.15", "45 0.15", "48 0.37", "49 0.37", "5 -0.42", "6 -0.63", "7 -0.8", "8 0.3", "9 0.65" } }, { 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 { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "5 1 5 9 10 11 rings", "6 14 17 18 20 22 23 rings", "6 15 16 19 21 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }