PC-Compounds ::= { { id { id cid 56840686 }, 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 }, element { f, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 18, 9, 9, 10, 11, 14, 12, 13, 15, 16, 18, 21, 16, 19, 26, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 45, 20, 20, 23, 22, 24, 25, 26, 46, 27, 47, 28, 48, 29, 49, 27, 50, 30, 51, 30, 52 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -40218, 10, -4 }, { 16579, 10, -4 }, { 7161, 10, -3 }, { 63319, 10, -4 }, { -20448, 10, -4 }, { -41457, 10, -4 }, { 2816, 10, -4 }, { 12176, 10, -4 }, { 62058, 10, -4 }, { -17809, 10, -4 }, { -3436, 10, -3 }, { -27548, 10, -4 }, { -44101, 10, -4 }, { -11172, 10, -4 }, { -50739, 10, -4 }, { 2086, 10, -4 }, { -6514, 10, -3 }, { 14787, 10, -4 }, { 2451, 10, -3 }, { 26249, 10, -4 }, { -8297, 10, -4 }, { 38671, 10, -4 }, { 35397, 10, -4 }, { -1347, 10, -3 }, { -1391, 10, -3 }, { 49429, 10, -4 }, { 47802, 10, -4 }, { -24255, 10, -4 }, { -24696, 10, -4 }, { -29869, 10, -4 }, { -7645, 10, -4 }, { -18624, 10, -4 }, { -36164, 10, -4 }, { -36438, 10, -4 }, { -25716, 10, -4 }, { -25506, 10, -4 }, { -54138, 10, -4 }, { -43372, 10, -4 }, { -9961, 10, -4 }, { -14575, 10, -4 }, { -48663, 10, -4 }, { -49549, 10, -4 }, { -6881, 10, -3 }, { -66438, 10, -4 }, { -71633, 10, -4 }, { 39801, 10, -4 }, { 34251, 10, -4 }, { -9291, 10, -4 }, { -9796, 10, -4 }, { 55953, 10, -4 }, { -28305, 10, -4 }, { -29017, 10, -4 } }, y { { 41835, 10, -4 }, { 20091, 10, -4 }, { -9956, 10, -4 }, { 7201, 10, -4 }, { -10245, 10, -4 }, { -24842, 10, -4 }, { 7239, 10, -4 }, { -11613, 10, -4 }, { -2332, 10, -4 }, { -2313, 10, -3 }, { -96, 10, -2 }, { -25471, 10, -4 }, { -11954, 10, -4 }, { -8038, 10, -4 }, { -27067, 10, -4 }, { -3917, 10, -4 }, { -27147, 10, -4 }, { 10451, 10, -4 }, { -8959, 10, -4 }, { 1553, 10, -4 }, { 16168, 10, -4 }, { 3794, 10, -4 }, { -17269, 10, -4 }, { 18363, 10, -4 }, { 22645, 10, -4 }, { -456, 10, -3 }, { -15081, 10, -4 }, { 27029, 10, -4 }, { 31311, 10, -4 }, { 33504, 10, -4 }, { -23372, 10, -4 }, { -3141, 10, -3 }, { -16999, 10, -4 }, { 288, 10, -4 }, { -18059, 10, -4 }, { -35366, 10, -4 }, { -11677, 10, -4 }, { -3679, 10, -4 }, { -17035, 10, -4 }, { -174, 10, -4 }, { -3685, 10, -3 }, { -19539, 10, -4 }, { -17117, 10, -4 }, { -33589, 10, -4 }, { -31058, 10, -4 }, { 12069, 10, -4 }, { -25551, 10, -4 }, { 13303, 10, -4 }, { 21374, 10, -4 }, { -21801, 10, -4 }, { 28715, 10, -4 }, { 36416, 10, -4 } }, z { { 2905, 10, -4 }, { 10028, 10, -4 }, { 6157, 10, -4 }, { 17058, 10, -4 }, { -749, 10, -3 }, { 5977, 10, -4 }, { -4125, 10, -4 }, { -1522, 10, -3 }, { 8997, 10, -4 }, { -968, 10, -4 }, { -12131, 10, -4 }, { 1063, 10, -3 }, { -536, 10, -4 }, { -18568, 10, -4 }, { 17045, 10, -4 }, { -12501, 10, -4 }, { 12201, 10, -4 }, { 2619, 10, -4 }, { -9191, 10, -4 }, { -191, 10, -4 }, { -231, 10, -3 }, { 5866, 10, -4 }, { -12087, 10, -4 }, { 10457, 10, -4 }, { -13316, 10, -4 }, { 2897, 10, -4 }, { -6082, 10, -4 }, { 1222, 10, -3 }, { -11555, 10, -4 }, { 1212, 10, -4 }, { 3132, 10, -4 }, { -8144, 10, -4 }, { -20049, 10, -4 }, { -16389, 10, -4 }, { 1853, 10, -3 }, { 14897, 10, -4 }, { -49, 10, -2 }, { 6651, 10, -4 }, { -24739, 10, -4 }, { -25351, 10, -4 }, { 21553, 10, -4 }, { 2494, 10, -3 }, { 9819, 10, -4 }, { 3437, 10, -4 }, { 20114, 10, -4 }, { 12826, 10, -4 }, { -19043, 10, -4 }, { 19123, 10, -4 }, { -23293, 10, -4 }, { -8642, 10, -4 }, { 22154, 10, -4 }, { -2011, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036351EE00000001" }, { 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 { 1006768, 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 { 50859, 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 { "10290309 65 17988365871621393350", "10688039 33 18337399339456475827", "11135609 12 18409166644680793288", "11646440 116 18262811782001283587", "12422481 6 17986420861410701851", "12633257 1 16773242910749593083", "12788726 201 18263378017044736995", "13004483 165 18264776626279931803", "13140716 1 17911226536613280126", "13540713 4 18058460798432108542", "17980427 23 14692298386932892459", "20642791 268 16558479693746760155", "21033648 29 17488157376005921216", "21049683 118 17908117920693668097", "21236236 1 18271237236176945332", "21756936 100 13686296894104090798", "22182313 1 17774730766506764012", "23845131 108 17905052448385226785", "25269216 80 18263667129608054606", "2747138 104 18339082704765257682", "3380486 145 17983560082315391341", "3418910 222 18187367688345682580", "350125 39 18272927263143565412", "4073 2 18340484457758003834", "4340502 62 17911248222088215421", "4409770 3 18411127027369630079", "469060 322 17748832886373512613", "484985 159 18113330895524371131", "5104073 3 18269542868106782114", "56638632 10 16269650140083239792", "6086070 43 18118106187010973455", "9981440 41 17773015484996059302" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5676, 10, -1 }, { 133, 10, -1 }, { 417, 10, -2 }, { 157, 10, -2 }, { 136, 10, -1 }, { 314, 10, -2 }, { -1, 10, -1 }, { -915, 10, -2 }, { 675, 10, -2 }, { -806, 10, -2 }, { 79, 10, -2 }, { -23, 10, -2 }, { -2, 10, -1 }, { 21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1232261, 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 { 3113, 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, 13, 10, 11, 16, 14, 6, 9, 2, 4, 5, 3, 12, 15, 8, 7 } } } } }, 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 { "36", "1 -0.19", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "14 0.33", "15 0.27", "16 0.45", "18 0.54", "19 0.18", "2 -0.57", "20 0.09", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.13", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.52", "30 0.19", "4 -0.52", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "6 -0.81", "7 -0.24", "8 -0.63", "9 0.91" } }, { 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 { 62, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 cation", "1 6 cation", "6 19 20 22 23 26 27 rings", "6 21 24 25 28 29 30 rings", "6 5 6 10 11 12 13 rings", "6 7 8 16 18 19 20 rings" } } }, count { heavy-atom 30, 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 5 } } }