PC-Compounds ::= { { id { id cid 8455 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 13, 43, 4, 6, 9, 10, 5, 7, 11, 12, 8, 13, 8, 14, 16, 18, 19, 17, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 15, 15, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 24023, 10, -4 }, { 22697, 10, -4 }, { -27016, 10, -4 }, { 10564, 10, -4 }, { -13067, 10, -4 }, { 32009, 10, -4 }, { -29016, 10, -4 }, { -2069, 10, -4 }, { 31403, 10, -4 }, { 19914, 10, -4 }, { -28249, 10, -4 }, { -38667, 10, -4 }, { 1176, 10, -3 }, { -12311, 10, -4 }, { 323, 10, -4 }, { 25169, 10, -4 }, { -27466, 10, -4 }, { 40597, 10, -4 }, { 36357, 10, -4 }, { -39027, 10, -4 }, { -22007, 10, -4 }, { -3359, 10, -4 }, { 35852, 10, -4 }, { 25429, 10, -4 }, { 39754, 10, -4 }, { 29286, 10, -4 }, { 14633, 10, -4 }, { 13965, 10, -4 }, { -2118, 10, -3 }, { -26454, 10, -4 }, { -38284, 10, -4 }, { -48335, 10, -4 }, { -38353, 10, -4 }, { -3877, 10, -3 }, { -20835, 10, -4 }, { 1117, 10, -4 }, { 32325, 10, -4 }, { 21479, 10, -4 }, { 16797, 10, -4 }, { -29034, 10, -4 }, { -34813, 10, -4 }, { -17459, 10, -4 }, { 22878, 10, -4 } }, y { { 20462, 10, -4 }, { -6263, 10, -4 }, { -1991, 10, -4 }, { 1914, 10, -4 }, { 4088, 10, -4 }, { -8198, 10, -4 }, { -14996, 10, -4 }, { -3602, 10, -4 }, { 84, 10, -3 }, { -20535, 10, -4 }, { -5702, 10, -4 }, { 7734, 10, -4 }, { 1493, 10, -3 }, { 16911, 10, -4 }, { 22429, 10, -4 }, { -14704, 10, -4 }, { -13319, 10, -4 }, { -14445, 10, -4 }, { 1293, 10, -4 }, { -1906, 10, -3 }, { -22784, 10, -4 }, { -13668, 10, -4 }, { 10232, 10, -4 }, { 3035, 10, -4 }, { -5555, 10, -4 }, { -25926, 10, -4 }, { -19952, 10, -4 }, { -26729, 10, -4 }, { -13505, 10, -4 }, { 3021, 10, -4 }, { -9481, 10, -4 }, { 288, 10, -3 }, { 16602, 10, -4 }, { 1109, 10, -3 }, { 23171, 10, -4 }, { 32579, 10, -4 }, { -15715, 10, -4 }, { -24719, 10, -4 }, { -8683, 10, -4 }, { -22957, 10, -4 }, { -6318, 10, -4 }, { -9831, 10, -4 }, { 29507, 10, -4 } }, z { { 463, 10, -3 }, { -5359, 10, -4 }, { -4067, 10, -4 }, { -2393, 10, -4 }, { -1705, 10, -4 }, { 7227, 10, -4 }, { 4313, 10, -4 }, { -4524, 10, -4 }, { -16251, 10, -4 }, { -11206, 10, -4 }, { -1906, 10, -3 }, { -1024, 10, -4 }, { 2479, 10, -4 }, { 3096, 10, -4 }, { 5224, 10, -4 }, { 19217, 10, -4 }, { 19402, 10, -4 }, { 4415, 10, -4 }, { 10519, 10, -4 }, { 2343, 10, -4 }, { 1056, 10, -4 }, { -8256, 10, -4 }, { -12866, 10, -4 }, { -25182, 10, -4 }, { -19365, 10, -4 }, { -1305, 10, -3 }, { -20801, 10, -4 }, { -4413, 10, -4 }, { -22079, 10, -4 }, { -25461, 10, -4 }, { -21356, 10, -4 }, { -2848, 10, -4 }, { -7472, 10, -4 }, { 94, 10, -2 }, { 539, 10, -3 }, { 9028, 10, -4 }, { 27445, 10, -4 }, { 16849, 10, -4 }, { 22864, 10, -4 }, { 24361, 10, -4 }, { 23471, 10, -4 }, { 22107, 10, -4 }, { 8014, 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 "0000210700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 626422, 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 { 30449, 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 { "10130415 120 18409726227622252569", "11471102 22 18272092720431508570", "11543360 7 16588314928886847974", "11578080 2 17606094227354435636", "12077114 3 11311504519718349411", "12202030 40 17822852099624116555", "12553582 1 18343587325977399767", "12596599 1 17203618102621317599", "12707595 3 18411985770982371622", "13140716 1 18342738494463907513", "13296908 3 18337674217052215977", "13760787 19 17894641347983671727", "14022347 108 18122644767980515613", "14115302 16 17749673982614436059", "14178342 30 17916295039770935322", "15375358 24 18343010073761672993", "15375462 189 18187373124892518579", "15635459 17 18338244850581310835", "16752209 62 18124031235163894477", "16945 1 18273498957180292604", "18186145 218 17821729412025744319", "18981168 100 11167946852773012721", "19049666 15 18187921824450296241", "20645476 183 17538023371545602684", "20645477 70 18341606066385635807", "22721475 48 18410859841131953917", "232386 152 18263354790178260850", "2334 1 18271241728633888285", "23419403 2 16530102531637823592", "23559900 14 18127127477345914078", "2748010 2 18342172301757449453", "5902787 121 18408316696417222995", "7364860 26 17988640843632254848", "74978 22 18412261765976354055", "81228 2 18053666880084331936", "8809292 202 18334298647619714219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34398, 10, -2 }, { 609, 10, -2 }, { 216, 10, -2 }, { 163, 10, -2 }, { 148, 10, -2 }, { 56, 10, -2 }, { -7, 10, -2 }, { -176, 10, -2 }, { 21, 10, -2 }, { -45, 10, -2 }, { -62, 10, -2 }, { -12, 10, -2 }, { -82, 10, -2 }, { 19, 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 { 699928, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2026, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 61, 73, 65, 50, 13, 78, 32, 7, 76, 49, 22, 79, 70, 62, 51, 19, 66, 31, 41, 53, 59, 37, 25, 34, 56, 69, 74, 67, 27, 72, 68, 29, 2, 18, 39, 48, 33, 36, 60, 38, 54, 75, 3, 58, 16, 23, 46, 57, 30, 77, 43, 64, 63, 44, 9, 28, 26, 42, 45, 35, 55, 8, 40, 11, 47, 24, 14, 71, 52, 10, 21, 20, 6, 17, 12, 15, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.53", "13 0.08", "14 -0.15", "15 -0.15", "2 0.14", "22 0.15", "3 0.14", "35 0.15", "36 0.15", "4 -0.14", "43 0.45", "5 -0.14", "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 { 4, 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 { "6", "1 1 donor", "1 16 hydrophobe", "1 17 hydrophobe", "3 2 9 10 hydrophobe", "3 3 11 12 hydrophobe", "6 4 5 8 13 14 15 rings" } } }, count { heavy-atom 17, 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 3 } } }