PC-Compounds ::= { { id { id cid 71012795 }, 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 }, element { f, f, f, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 9, 9, 10, 8, 13, 13, 18, 27, 18, 9, 10, 19, 20, 21, 22, 12, 13, 14, 15, 18, 16, 23, 17, 24, 17, 25, 26 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 19, parity any, 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 }, conformers { { x { { 33845, 10, -4 }, { 35729, 10, -4 }, { 26694, 10, -4 }, { 12372, 10, -4 }, { 1587, 10, -4 }, { -34002, 10, -4 }, { -1155, 10, -3 }, { 24813, 10, -4 }, { 35887, 10, -4 }, { 26518, 10, -4 }, { -10613, 10, -4 }, { -21608, 10, -4 }, { 1373, 10, -4 }, { -10957, 10, -4 }, { -32948, 10, -4 }, { -22297, 10, -4 }, { -33292, 10, -4 }, { -21553, 10, -4 }, { 24981, 10, -4 }, { 4579, 10, -3 }, { 35907, 10, -4 }, { 18187, 10, -4 }, { -2482, 10, -4 }, { -41626, 10, -4 }, { -22567, 10, -4 }, { -42108, 10, -4 }, { -33877, 10, -4 } }, y { { 17917, 10, -4 }, { 8597, 10, -4 }, { -14886, 10, -4 }, { 2145, 10, -4 }, { -831, 10, -3 }, { -21663, 10, -4 }, { -23652, 10, -4 }, { -3625, 10, -4 }, { 6067, 10, -4 }, { -17017, 10, -4 }, { 5512, 10, -4 }, { -1948, 10, -4 }, { -952, 10, -4 }, { 1944, 10, -3 }, { 4521, 10, -4 }, { 2591, 10, -3 }, { 1845, 10, -3 }, { -16507, 10, -4 }, { -4953, 10, -4 }, { 2323, 10, -4 }, { -21879, 10, -4 }, { -23779, 10, -4 }, { 25395, 10, -4 }, { -1, 10, -1 }, { 36755, 10, -4 }, { 2349, 10, -3 }, { -31465, 10, -4 } }, z { { -7545, 10, -4 }, { 12053, 10, -4 }, { 15491, 10, -4 }, { -806, 10, -4 }, { -18249, 10, -4 }, { -1329, 10, -4 }, { 1603, 10, -4 }, { -4918, 10, -4 }, { -1266, 10, -4 }, { 2039, 10, -4 }, { -3129, 10, -4 }, { 1116, 10, -4 }, { -8314, 10, -4 }, { -2462, 10, -4 }, { 6027, 10, -4 }, { 245, 10, -3 }, { 6695, 10, -4 }, { 544, 10, -4 }, { -158, 10, -2 }, { -401, 10, -3 }, { -754, 10, -4 }, { -63, 10, -4 }, { -5765, 10, -4 }, { 9539, 10, -4 }, { 297, 10, -3 }, { 10546, 10, -4 }, { -1699, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043B91BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 455394, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25433, 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 { "10608611 8 18272091556611591260", "10616163 171 18411423929299571166", "11132069 177 18341897389564444549", "11265709 11 18125442170955423703", "12173636 292 18340764858301800637", "12251169 10 18335985255464936028", "12382932 28 18412270531783052619", "12553582 1 18051700129029549047", "12633257 1 18268431222241359226", "12932764 1 17749955453512275622", "13538477 17 18335701615824558836", "13764800 53 17846501417489349297", "14081887 123 18269546285929831408", "14178342 30 18335409167443822914", "14289901 80 18335425677018676776", "14787075 74 17541381679726023174", "15442244 35 18264488395330343906", "15669948 3 18412827992768321751", "16945 1 18410015467699439413", "17804303 29 18121508946762808822", "18186145 218 18197222442506022812", "19050596 39 18334576858521623656", "20442098 301 18407760317964153074", "20510252 161 18343590646261387179", "20528008 55 18412262805263728037", "20871998 184 18202008754577416327", "21501502 16 18410855451654414702", "21524375 3 17985542243818833421", "22445834 79 18041279850994850466", "23388829 49 18192997238495336557", "23402539 116 18272365408754561911", "23419403 2 17906423856975091901", "23493267 7 18272381836550632140", "23557571 272 18200612387251846533", "23559900 14 18271252612275792878", "23598294 1 18411421721728423299", "2748010 2 17760672277869582845", "5706482 22 18196083344786762499", "7097593 13 18189609437270438098", "81228 2 18337124431352917951", "90316 7 18260548879396379397", "9709674 26 18271250417294764671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32513, 10, -2 }, { 66, 10, -1 }, { 26, 10, -1 }, { 103, 10, -2 }, { 318, 10, -2 }, { 25, 10, -2 }, { 3, 10, -2 }, { -132, 10, -2 }, { -157, 10, -2 }, { -154, 10, -2 }, { -15, 10, -2 }, { 56, 10, -2 }, { 12, 10, -2 }, { -53, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 685479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 79, 43, 69, 33, 2, 52, 29, 6, 60, 77, 59, 54, 58, 56, 68, 42, 11, 50, 17, 19, 74, 37, 34, 39, 12, 76, 38, 44, 35, 72, 21, 40, 41, 30, 61, 8, 25, 48, 32, 31, 23, 20, 73, 16, 53, 3, 71, 4, 78, 28, 63, 15, 26, 36, 7, 22, 57, 24, 70, 47, 5, 65, 13, 27, 10, 51, 49, 9, 62, 45, 14, 64, 18, 46, 66, 75, 55, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "23", "1 -0.34", "10 0.34", "11 0.09", "12 0.09", "13 0.63", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.63", "2 -0.34", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.5", "3 -0.34", "4 -0.43", "5 -0.57", "6 -0.65", "7 -0.57", "8 0.28", "9 0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 18 anion", "6 11 12 14 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }