PC-Compounds ::= { { id { id cid 44825765 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17 }, aid2 { 9, 11, 4, 6, 7, 5, 18, 19, 9, 20, 21, 10, 22, 23, 8, 24, 9, 11, 12, 13, 16, 14, 25, 15, 26, 17, 27, 17, 28, 29, 30, 31, 32 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -3592, 10, -3 }, { -40538, 10, -4 }, { -1, 10, -1 }, { -3361, 10, -4 }, { -18328, 10, -4 }, { 11871, 10, -4 }, { -9261, 10, -4 }, { -20927, 10, -4 }, { -25789, 10, -4 }, { 2229, 10, -3 }, { -28219, 10, -4 }, { 244, 10, -2 }, { 29844, 10, -4 }, { 34066, 10, -4 }, { 3951, 10, -3 }, { -2026, 10, -3 }, { 41621, 10, -4 }, { 1203, 10, -4 }, { 1252, 10, -4 }, { -19942, 10, -4 }, { -22689, 10, -4 }, { 11065, 10, -4 }, { 15028, 10, -4 }, { -5294, 10, -4 }, { 18631, 10, -4 }, { 2831, 10, -3 }, { 35717, 10, -4 }, { 45394, 10, -4 }, { -18206, 10, -4 }, { -1095, 10, -3 }, { -26123, 10, -4 }, { 49148, 10, -4 } }, y { { 10623, 10, -4 }, { -15239, 10, -4 }, { 8837, 10, -4 }, { 20607, 10, -4 }, { 23029, 10, -4 }, { 8064, 10, -4 }, { -2189, 10, -4 }, { -2457, 10, -4 }, { 10336, 10, -4 }, { 2276, 10, -4 }, { -15103, 10, -4 }, { -11508, 10, -4 }, { 10687, 10, -4 }, { -16882, 10, -4 }, { 5314, 10, -4 }, { -27925, 10, -4 }, { -847, 10, -3 }, { 18975, 10, -4 }, { 29546, 10, -4 }, { 30508, 10, -4 }, { 26814, 10, -4 }, { 1976, 10, -4 }, { 17976, 10, -4 }, { -10885, 10, -4 }, { -18187, 10, -4 }, { 21444, 10, -4 }, { -27614, 10, -4 }, { 11863, 10, -4 }, { -31059, 10, -4 }, { -26806, 10, -4 }, { -35717, 10, -4 }, { -12653, 10, -4 } }, z { { -11999, 10, -4 }, { -859, 10, -4 }, { 8706, 10, -4 }, { 335, 10, -4 }, { -1357, 10, -4 }, { 15456, 10, -4 }, { 7371, 10, -4 }, { 806, 10, -4 }, { -5047, 10, -4 }, { 6291, 10, -4 }, { -72, 10, -4 }, { 5959, 10, -4 }, { -1877, 10, -4 }, { -2543, 10, -4 }, { -1038, 10, -3 }, { -77, 10, -4 }, { -10712, 10, -4 }, { -9508, 10, -4 }, { 4688, 10, -4 }, { -9193, 10, -4 }, { 7962, 10, -4 }, { 24561, 10, -4 }, { 18962, 10, -4 }, { 1248, 10, -3 }, { 12297, 10, -4 }, { -1709, 10, -4 }, { -2795, 10, -4 }, { -1674, 10, -3 }, { 10189, 10, -4 }, { -5706, 10, -4 }, { -5051, 10, -4 }, { -1733, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFCA500000001" }, { 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 { 384813, 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 { 25375, 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 { "10498660 4 18186515497053602956", "10616163 171 18411986840635353094", "10759866 29 18261115162613557678", "11127187 94 18410573968230109869", "11543360 7 18260555541079974980", "12173636 292 18263917761532867277", "12186901 62 18260264136275941503", "12363563 72 16917062210070251056", "12400797 292 18260834838519010804", "12553582 1 18265327498738227403", "12707595 3 17561361790425205864", "12892183 10 10447925045232989204", "13296908 3 18201434800558988832", "13764800 53 8502374451072863543", "14251764 30 18042421281878567131", "14790565 3 18122911932622938713", "16752209 62 18196357140077338801", "20281475 54 18272093777193800256", "20361792 2 16343697703975152992", "20645476 183 17822849775946602139", "20645477 70 17346303917112429476", "20871999 31 18334575758951811167", "21634736 98 18335988648789682806", "21713013 43 18411426124085745550", "221490 88 18412271661913469298", "22802520 49 18342729711139534641", "23402539 116 17385724691008742500", "23402655 69 18041567927763641044", "23557571 272 18338223972850663480", "23559900 14 18341041961455595168", "23598291 2 17532644642535881298", "2748010 2 18195227018280889289", "2871803 45 18410011074058840606", "3082319 5 18113902641422686026", "4463277 69 17701248368603188335", "6049 1 18201711881663187537", "7364860 26 17908139137737261681", "93112 12 18336547131755596164", "9709674 26 18412541037476631750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 33313, 10, -2 }, { 764, 10, -2 }, { 251, 10, -2 }, { 109, 10, -2 }, { 25, 10, -1 }, { 6, 10, -1 }, { -9, 10, -2 }, { 235, 10, -2 }, { 283, 10, -2 }, { -176, 10, -2 }, { 14, 10, -2 }, { 45, 10, -2 }, { -2, 10, -1 }, { 42, 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 { 702382, 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 { 1864, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 30, 26, 35, 23, 22, 13, 21, 15, 4, 32, 7, 33, 25, 19, 6, 14, 20, 24, 3, 17, 27, 28, 31, 11, 5, 12, 9, 2, 34, 29, 10, 8, 16 } } } } }, 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 -0.57", "10 -0.14", "11 0.49", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.06", "17 -0.15", "2 -0.57", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.84", "32 0.15", "4 0.37", "5 0.06", "6 0.51", "7 -0.05", "8 0.03", "9 0.49" } }, { 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 { 36, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "6 10 12 13 14 15 17 rings", "6 3 4 5 7 8 9 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 4 } } }