PC-Compounds ::= { { id { id cid 17271409 }, 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, 50, 51, 52, 53, 54, 55 }, element { s, o, 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, c, c, c, h, h, 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, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 14, 20, 25, 30, 26, 31, 27, 32, 18, 11, 13, 34, 14, 18, 19, 12, 14, 10, 12, 13, 11, 15, 16, 20, 33, 21, 35, 22, 36, 18, 23, 24, 28, 37, 38, 39, 22, 40, 41, 26, 42, 25, 43, 27, 27, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -27717, 10, -4 }, { 15684, 10, -4 }, { 2666, 10, -4 }, { 21051, 10, -4 }, { -34215, 10, -4 }, { 32135, 10, -4 }, { -30043, 10, -4 }, { -7915, 10, -4 }, { 11722, 10, -4 }, { 21107, 10, -4 }, { 33838, 10, -4 }, { -2661, 10, -4 }, { 18805, 10, -4 }, { -21031, 10, -4 }, { 1999, 10, -3 }, { 45554, 10, -4 }, { -14412, 10, -4 }, { -27017, 10, -4 }, { -43013, 10, -4 }, { -11835, 10, -4 }, { 31622, 10, -4 }, { 44198, 10, -4 }, { -11741, 10, -4 }, { -5171, 10, -4 }, { 6742, 10, -4 }, { 173, 10, -4 }, { 9413, 10, -4 }, { -53824, 10, -4 }, { -61215, 10, -4 }, { 12184, 10, -4 }, { -7298, 10, -4 }, { 32224, 10, -4 }, { 15622, 10, -4 }, { 39646, 10, -4 }, { 10333, 10, -4 }, { 55348, 10, -4 }, { -45484, 10, -4 }, { -41768, 10, -4 }, { -10141, 10, -4 }, { 30819, 10, -4 }, { 53101, 10, -4 }, { -19367, 10, -4 }, { -7774, 10, -4 }, { -55826, 10, -4 }, { -68961, 10, -4 }, { -59758, 10, -4 }, { 20412, 10, -4 }, { 3217, 10, -4 }, { 1132, 10, -3 }, { -3638, 10, -4 }, { -8687, 10, -4 }, { -16696, 10, -4 }, { 2999, 10, -3 }, { 35003, 10, -4 }, { 40668, 10, -4 } }, y { { -26124, 10, -4 }, { 34358, 10, -4 }, { 16055, 10, -4 }, { 29778, 10, -4 }, { 20035, 10, -4 }, { -28932, 10, -4 }, { -2786, 10, -4 }, { -11022, 10, -4 }, { -23591, 10, -4 }, { -17876, 10, -4 }, { -21376, 10, -4 }, { -22396, 10, -4 }, { -30325, 10, -4 }, { -11897, 10, -4 }, { -10037, 10, -4 }, { -17413, 10, -4 }, { 16179, 10, -4 }, { 11324, 10, -4 }, { -688, 10, -3 }, { -3172, 10, -3 }, { -6, 10, -1 }, { -9643, 10, -4 }, { 13844, 10, -4 }, { 23075, 10, -4 }, { 27637, 10, -4 }, { 18404, 10, -4 }, { 25301, 10, -4 }, { -674, 10, -3 }, { -17423, 10, -4 }, { 36324, 10, -4 }, { 8936, 10, -4 }, { 20932, 10, -4 }, { -35977, 10, -4 }, { -32871, 10, -4 }, { -7091, 10, -4 }, { -2024, 10, -3 }, { 374, 10, -4 }, { -16582, 10, -4 }, { -41271, 10, -4 }, { 49, 10, -4 }, { -6394, 10, -4 }, { 8633, 10, -4 }, { 24542, 10, -4 }, { 2646, 10, -4 }, { -16672, 10, -4 }, { -27012, 10, -4 }, { 41841, 10, -4 }, { 4253, 10, -3 }, { 26803, 10, -4 }, { 7913, 10, -4 }, { -121, 10, -3 }, { 14538, 10, -4 }, { 1164, 10, -3 }, { 18713, 10, -4 }, { 25844, 10, -4 } }, z { { 3948, 10, -4 }, { -1182, 10, -3 }, { 30478, 10, -4 }, { 14961, 10, -4 }, { -12702, 10, -4 }, { 1072, 10, -3 }, { -7769, 10, -4 }, { -2985, 10, -4 }, { 3828, 10, -4 }, { -5213, 10, -4 }, { -662, 10, -4 }, { 2829, 10, -4 }, { 13513, 10, -4 }, { -2935, 10, -4 }, { -16869, 10, -4 }, { -721, 10, -3 }, { -1843, 10, -4 }, { -7826, 10, -4 }, { -14209, 10, -4 }, { 72, 10, -2 }, { -23523, 10, -4 }, { -1875, 10, -3 }, { 11648, 10, -4 }, { -9689, 10, -4 }, { -4047, 10, -4 }, { 17291, 10, -4 }, { 9443, 10, -4 }, { -392, 10, -3 }, { -726, 10, -4 }, { -25507, 10, -4 }, { 37787, 10, -4 }, { 1456, 10, -3 }, { 22168, 10, -4 }, { 16216, 10, -4 }, { -20864, 10, -4 }, { -3501, 10, -4 }, { -22042, 10, -4 }, { -1915, 10, -3 }, { 11977, 10, -4 }, { -32516, 10, -4 }, { -24073, 10, -4 }, { 1734, 10, -3 }, { -2012, 10, -3 }, { 1187, 10, -4 }, { 6829, 10, -4 }, { -5574, 10, -4 }, { -3017, 10, -3 }, { -26536, 10, -4 }, { -30855, 10, -4 }, { 48057, 10, -4 }, { 33893, 10, -4 }, { 38313, 10, -4 }, { 19901, 10, -4 }, { 4207, 10, -4 }, { 1947, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01078A7100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1143997, 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 { 55922, 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 { "12156800 1 16158445293510576844", "12166972 35 18114463349551534734", "12422481 6 17906690943331183608", "133893 2 18338816601022734185", "13617811 41 18040992999399730389", "14931854 50 18334588927374607614", "17492 54 18189341177564965567", "20028762 73 16757179282545415055", "20600515 1 17841980105453734617", "20642791 105 17610884704262178239", "20642791 239 18189071900274575254", "20642791 35 18412825815589550919", "20691752 17 18189599571572186529", "20764821 26 17974004252138193503", "20775438 99 17767091553018171543", "20905425 154 18126557045121769006", "22182313 1 18189873427846730597", "23559900 14 18263647427532277271", "238918 7 17693931204329307034", "3298306 158 17837496610604991980", "35225 105 17767384804678168846", "469060 322 18192443977856389715", "5265222 85 17548694540369528608" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62397, 10, -2 }, { 813, 10, -2 }, { 489, 10, -2 }, { 256, 10, -2 }, { 72, 10, -1 }, { 154, 10, -2 }, { -158, 10, -2 }, { -551, 10, -2 }, { 38, 10, -1 }, { -262, 10, -2 }, { -24, 10, -2 }, { -119, 10, -2 }, { 181, 10, -2 }, { 41, 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 { 1351659, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 10, 20, 3, 38, 31, 9, 42, 39, 33, 11, 26, 8, 32, 15, 19, 41, 22, 34, 25, 29, 14, 24, 17, 23, 30, 27, 28, 40, 37, 2, 12, 18, 36, 5, 7, 21, 4, 13, 16, 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 { "42", "1 -0.08", "11 -0.15", "12 0.23", "13 -0.3", "14 0.44", "15 -0.15", "16 -0.15", "17 0.09", "18 0.54", "19 0.44", "2 -0.36", "20 -0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.08", "28 -0.29", "29 -0.3", "3 -0.36", "30 0.28", "31 0.28", "32 0.28", "33 0.15", "34 0.27", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 0.03", "7 -0.42", "8 -0.57" } }, { 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 { 9, 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 { "11", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "5 1 8 12 14 20 rings", "5 6 9 10 11 13 rings", "6 10 11 15 16 21 22 rings", "6 17 23 24 25 26 27 rings" } } }, count { heavy-atom 32, 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 } } }