PC-Compounds ::= { { id { id cid 53299657 }, 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 }, element { o, n, n, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 21, 3, 9, 12, 6, 32, 13, 15, 6, 12, 16, 21, 9, 10, 24, 25, 26, 27, 11, 28, 29, 14, 30, 31, 13, 21, 33, 34, 35, 16, 19, 20, 18, 19, 22, 20, 23, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 2, lbottom 5, right 13, rtop 4, rbottom 21, parity same, 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 }, conformers { { x { { -11108, 10, -4 }, { -22369, 10, -4 }, { -2939, 10, -3 }, { 13844, 10, -4 }, { -8954, 10, -4 }, { -20914, 10, -4 }, { 1139, 10, -3 }, { -43701, 10, -4 }, { -28635, 10, -4 }, { -5078, 10, -3 }, { -65848, 10, -4 }, { -9413, 10, -4 }, { 1626, 10, -4 }, { -72885, 10, -4 }, { 24176, 10, -4 }, { 22897, 10, -4 }, { 48421, 10, -4 }, { 47153, 10, -4 }, { 37711, 10, -4 }, { 35227, 10, -4 }, { -62, 10, -4 }, { 62072, 10, -4 }, { 59542, 10, -4 }, { -45809, 10, -4 }, { -48169, 10, -4 }, { -28864, 10, -4 }, { -25291, 10, -4 }, { -46635, 10, -4 }, { -48894, 10, -4 }, { -67794, 10, -4 }, { -70083, 10, -4 }, { -38471, 10, -4 }, { -71398, 10, -4 }, { -83644, 10, -4 }, { -69109, 10, -4 }, { 38558, 10, -4 }, { 34191, 10, -4 }, { 68746, 10, -4 }, { 61705, 10, -4 }, { 66518, 10, -4 }, { 64423, 10, -4 }, { 57289, 10, -4 }, { 66652, 10, -4 } }, y { { -12548, 10, -4 }, { 10537, 10, -4 }, { 21977, 10, -4 }, { 12433, 10, -4 }, { 28119, 10, -4 }, { 32607, 10, -4 }, { -15249, 10, -4 }, { -677, 10, -4 }, { -2251, 10, -4 }, { -14043, 10, -4 }, { -12095, 10, -4 }, { 14473, 10, -4 }, { 6889, 10, -4 }, { -25275, 10, -4 }, { 4682, 10, -4 }, { -9923, 10, -4 }, { 1902, 10, -4 }, { -1243, 10, -3 }, { 10005, 10, -4 }, { -18068, 10, -4 }, { -7702, 10, -4 }, { 7618, 10, -4 }, { -20981, 10, -4 }, { 5802, 10, -4 }, { 4117, 10, -4 }, { -785, 10, -3 }, { -7407, 10, -4 }, { -18805, 10, -4 }, { -20811, 10, -4 }, { -5163, 10, -4 }, { -7609, 10, -4 }, { 2366, 10, -3 }, { -3235, 10, -3 }, { -2365, 10, -3 }, { -29849, 10, -4 }, { 20639, 10, -4 }, { -2868, 10, -3 }, { 6062, 10, -4 }, { 18413, 10, -4 }, { 2994, 10, -4 }, { -20684, 10, -4 }, { -31492, 10, -4 }, { -17616, 10, -4 } }, z { { 6818, 10, -4 }, { 3812, 10, -4 }, { 1388, 10, -4 }, { -809, 10, -4 }, { -69, 10, -3 }, { -655, 10, -4 }, { 4397, 10, -4 }, { 136, 10, -4 }, { 2017, 10, -4 }, { -2297, 10, -4 }, { -4019, 10, -4 }, { 1791, 10, -4 }, { 1729, 10, -4 }, { -6839, 10, -4 }, { -761, 10, -4 }, { 1981, 10, -4 }, { -3371, 10, -4 }, { -685, 10, -4 }, { -3429, 10, -4 }, { 1837, 10, -4 }, { 4535, 10, -4 }, { -6123, 10, -4 }, { -764, 10, -4 }, { -8476, 10, -4 }, { 895, 10, -3 }, { 11474, 10, -4 }, { -7092, 10, -4 }, { -11265, 10, -4 }, { 6124, 10, -4 }, { -12286, 10, -4 }, { 5042, 10, -4 }, { 5521, 10, -4 }, { 1381, 10, -4 }, { -802, 10, -3 }, { -1604, 10, -3 }, { -5411, 10, -4 }, { 384, 10, -3 }, { 2418, 10, -4 }, { -7978, 10, -4 }, { -14998, 10, -4 }, { -10561, 10, -4 }, { 1376, 10, -4 }, { 6854, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D49C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1055737, 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 { 40688, 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 { "10411042 1 18411698803380838337", "10595046 47 18408888404325697924", "10693767 8 18269544100467399455", "11089746 13 12324242797268013319", "11963148 33 18343013411131975047", "12107183 9 17398106059325566408", "12166972 35 17822012025279480725", "12236239 1 18343023280786218691", "12403259 226 18411415073425523792", "12403260 363 18334579001889697768", "12516196 113 18341893034910367331", "12592606 108 18271240639010174263", "13533116 47 18410013273266654140", "13631057 29 18412825772201787857", "13862211 1 18410855468966354131", "14347332 77 18337951186339545598", "14767858 380 18262241122032238103", "15196674 1 18336550409179691800", "15927050 60 17550667055291047493", "16087824 20 18266177233424921333", "17492 89 18196089950130816606", "200 152 18342175557273685185", "20028762 73 18341892974338766030", "21130935 74 18198337348462912370", "21236236 1 18411985719901791137", "21267235 1 18411424998567073203", "21637258 2 17418086651050815663", "221357 26 18412546513728719736", "22224240 67 10159706798559447135", "23402539 116 18411417289538230637", "23522609 53 18126318352267516449", "23559900 14 18410285930385830049", "283562 15 18336266756464677913", "2838139 119 11602816930696436839", "2871803 45 18260265248245255267", "3004659 81 18114175354740245179", "329604 57 18408604772995959943", "335352 9 18046912572471733102", "34797466 226 17346885585356109924", "350125 39 18411421682952664600", "4214541 1 18265055739209518736", "4325135 7 18410576205813288222", "465052 167 18202004364989146439", "5104073 3 18336550400679545840", "59755656 215 18334576862474180142", "7495541 125 17775279465626867048", "7970288 3 18341326777922734567", "9709674 26 18337121051308978394", "999808 66 18114471175720744979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43757, 10, -2 }, { 1589, 10, -2 }, { 282, 10, -2 }, { 7, 10, -1 }, { 1125, 10, -2 }, { 129, 10, -2 }, { 2, 10, -2 }, { -1154, 10, -2 }, { 402, 10, -2 }, { 19, 10, -1 }, { 11, 10, -2 }, { 4, 10, -2 }, { -1, 10, -1 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 936887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2423, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, value ivec { 1, 2, 5, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "12 0.27", "13 0.19", "15 0.44", "16 0.44", "17 -0.14", "18 -0.14", "19 -0.14", "2 -0.49", "20 -0.14", "21 0.77", "22 0.14", "23 0.14", "3 -0.29", "32 0.37", "36 0.15", "37 0.15", "4 -0.62", "5 -0.17", "6 -0.06", "7 -0.66", "9 0.37" } }, { 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 { 44, 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 { "8", "1 1 acceptor", "1 14 hydrophobe", "1 4 acceptor", "1 7 acceptor", "1 7 donor", "5 2 3 5 6 12 rings", "6 15 16 17 18 19 20 rings", "6 4 7 13 15 16 21 rings" } } }, count { heavy-atom 23, 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 21 } } }