PC-Compounds ::= { { id { id cid 70698662 }, 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 }, element { 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 8, 18, 18, 23, 24, 23, 10, 17, 21, 14, 18, 37, 21, 22, 11, 12, 13, 10, 14, 15, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 19, 38, 20, 39, 22, 23, 20, 40, 42, 41, 43, 25, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -23694, 10, -4 }, { -16781, 10, -4 }, { -9667, 10, -4 }, { 6422, 10, -4 }, { 16836, 10, -4 }, { -1869, 10, -4 }, { 8531, 10, -4 }, { -37132, 10, -4 }, { 22376, 10, -4 }, { 25199, 10, -4 }, { -4139, 10, -3 }, { -45892, 10, -4 }, { -37663, 10, -4 }, { 10214, 10, -4 }, { 30929, 10, -4 }, { 36575, 10, -4 }, { 6113, 10, -4 }, { -1432, 10, -3 }, { 42306, 10, -4 }, { 45129, 10, -4 }, { 17895, 10, -4 }, { 1153, 10, -4 }, { 1374, 10, -4 }, { -15358, 10, -4 }, { -27285, 10, -4 }, { -52297, 10, -4 }, { -38338, 10, -4 }, { -374, 10, -2 }, { -56416, 10, -4 }, { -4516, 10, -3 }, { -42542, 10, -4 }, { -48041, 10, -4 }, { -336, 10, -2 }, { -32154, 10, -4 }, { 9279, 10, -4 }, { 10925, 10, -4 }, { -1312, 10, -4 }, { 28866, 10, -4 }, { 38914, 10, -4 }, { 48963, 10, -4 }, { 25605, 10, -4 }, { 53985, 10, -4 }, { -7352, 10, -4 }, { -18532, 10, -4 }, { -7841, 10, -4 }, { -24281, 10, -4 }, { -34784, 10, -4 }, { -31894, 10, -4 } }, y { { -11108, 10, -4 }, { -2224, 10, -3 }, { 25259, 10, -4 }, { 13671, 10, -4 }, { 4984, 10, -4 }, { -16016, 10, -4 }, { 1048, 10, -3 }, { -11351, 10, -4 }, { -13565, 10, -4 }, { -923, 10, -4 }, { -25915, 10, -4 }, { -444, 10, -3 }, { -3837, 10, -4 }, { -21232, 10, -4 }, { -19327, 10, -4 }, { 5958, 10, -4 }, { 13066, 10, -4 }, { -16966, 10, -4 }, { -12446, 10, -4 }, { 197, 10, -4 }, { 3719, 10, -4 }, { 1633, 10, -3 }, { 1705, 10, -3 }, { 29934, 10, -4 }, { 38719, 10, -4 }, { -26621, 10, -4 }, { -31992, 10, -4 }, { -30752, 10, -4 }, { -4215, 10, -4 }, { -9533, 10, -4 }, { 5863, 10, -4 }, { -1501, 10, -4 }, { -9346, 10, -4 }, { 5622, 10, -4 }, { -21402, 10, -4 }, { -31732, 10, -4 }, { -11807, 10, -4 }, { -29157, 10, -4 }, { 15825, 10, -4 }, { -16927, 10, -4 }, { -2203, 10, -4 }, { 5556, 10, -4 }, { 22572, 10, -4 }, { 21344, 10, -4 }, { 3567, 10, -3 }, { 47238, 10, -4 }, { 33136, 10, -4 }, { 42466, 10, -4 } }, z { { 7041, 10, -4 }, { -1182, 10, -3 }, { 3371, 10, -4 }, { 15066, 10, -4 }, { -11305, 10, -4 }, { 4829, 10, -4 }, { -31154, 10, -4 }, { 2214, 10, -4 }, { 3192, 10, -4 }, { -1981, 10, -4 }, { 415, 10, -4 }, { 12642, 10, -4 }, { -1108, 10, -3 }, { -1134, 10, -4 }, { 12584, 10, -4 }, { 2237, 10, -4 }, { -8767, 10, -4 }, { -1021, 10, -4 }, { 16804, 10, -4 }, { 1163, 10, -3 }, { -24876, 10, -4 }, { -21168, 10, -4 }, { 4107, 10, -4 }, { 15649, 10, -4 }, { 12526, 10, -4 }, { -483, 10, -4 }, { 9014, 10, -4 }, { -8536, 10, -4 }, { 9632, 10, -4 }, { 2232, 10, -3 }, { 14308, 10, -4 }, { -13742, 10, -4 }, { -19598, 10, -4 }, { -10446, 10, -4 }, { -12051, 10, -4 }, { 195, 10, -3 }, { 14058, 10, -4 }, { 16733, 10, -4 }, { -169, 10, -3 }, { 24122, 10, -4 }, { -29632, 10, -4 }, { 14919, 10, -4 }, { -2352, 10, -3 }, { 21661, 10, -4 }, { 21178, 10, -4 }, { 6337, 10, -4 }, { 6824, 10, -4 }, { 21706, 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 "0436C6A600000001" }, { 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 { 721695, 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 { 35521, 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 { "104564 63 18340213998496577699", "11370993 70 17762330314975556505", "11578080 2 18115567336261245092", "12035759 4 17750820859732325342", "12166972 35 18187919647007573511", "12422481 6 18118690902929567601", "12553582 1 18270699644100615241", "12633257 1 17774999119820522930", "12788726 201 18269851928761960520", "13009979 54 18261403251312039147", "13132413 78 18266454489445073644", "13140716 1 18195527210340142619", "14081887 123 18202279161012072049", "15238133 3 18336846238037163851", "17357779 13 17970600005066683446", "17876694 64 18333455347786754660", "20600515 1 17845102928882348128", "23419403 2 17975375218784386092", "3052486 1 18269011824695411809", "3286 77 18121214540077465263", "350125 39 18187914102795326312", "392239 28 18269817865829582016", "4340502 62 17910669861354325329", "469060 322 17313945200092353322", "5282274 181 17833556695417968442", "5895379 119 17201669781128393969", "7064713 232 18050856511473998321", "8509985 295 18411421752215206755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47607, 10, -2 }, { 772, 10, -2 }, { 352, 10, -2 }, { 215, 10, -2 }, { 152, 10, -2 }, { 216, 10, -2 }, { 15, 10, -1 }, { -371, 10, -2 }, { -359, 10, -2 }, { 341, 10, -2 }, { -13, 10, -1 }, { -8, 10, -1 }, { 112, 10, -2 }, { -175, 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 { 1001577, 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 { 2697, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 77, 83, 56, 91, 74, 98, 14, 46, 21, 34, 33, 66, 69, 27, 67, 99, 5, 103, 63, 37, 78, 38, 88, 31, 70, 25, 52, 84, 60, 73, 80, 2, 55, 59, 92, 30, 20, 81, 94, 64, 93, 8, 48, 23, 19, 85, 57, 18, 45, 50, 35, 15, 22, 105, 71, 29, 16, 62, 107, 96, 53, 17, 49, 54, 68, 104, 65, 32, 43, 106, 109, 75, 9, 42, 108, 101, 44, 51, 79, 36, 97, 41, 102, 3, 40, 47, 4, 72, 28, 100, 7, 10, 76, 87, 61, 86, 12, 58, 90, 39, 24, 110, 82, 6, 13, 95, 11, 89 } } } } }, 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 { "28", "1 -0.43", "10 -0.02", "14 0.44", "15 -0.15", "16 -0.15", "17 -0.24", "18 0.78", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.04", "22 0.08", "23 0.81", "24 0.28", "3 -0.43", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 0.33", "6 -0.73", "7 -0.57", "8 0.28", "9 -0.14" } }, { 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 { 9, 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 { "7", "1 2 acceptor", "1 4 acceptor", "1 6 donor", "3 5 7 21 cation", "4 8 11 12 13 hydrophobe", "5 5 7 17 21 22 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 25, 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 2 } } }