PC-Compounds ::= { { id { id cid 44825304 }, 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 }, element { cl, cl, s, 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, c, c, 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 4, value -1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 21, 21, 4, 5, 8, 15, 25, 29, 11, 12, 13, 14, 16, 19, 25, 44, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 18, 20, 23, 24, 18, 19, 21, 39, 22, 22, 40, 25, 41, 26, 42, 27, 43, 28, 45, 28, 46, 29, 30, 47, 48, 49 }, order { single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -58391, 10, -4 }, { -3262, 10, -3 }, { -19563, 10, -4 }, { -20844, 10, -4 }, { -23985, 10, -4 }, { -5561, 10, -3 }, { 74357, 10, -4 }, { -3359, 10, -4 }, { 21095, 10, -4 }, { -46794, 10, -4 }, { -794, 10, -4 }, { 3025, 10, -4 }, { 14241, 10, -4 }, { 18112, 10, -4 }, { -27673, 10, -4 }, { 33588, 10, -4 }, { -38672, 10, -4 }, { -32368, 10, -4 }, { -4022, 10, -3 }, { -29317, 10, -4 }, { -44666, 10, -4 }, { -3568, 10, -3 }, { 44845, 10, -4 }, { 34777, 10, -4 }, { -4988, 10, -3 }, { 57291, 10, -4 }, { 47224, 10, -4 }, { 58481, 10, -4 }, { 71461, 10, -4 }, { 81939, 10, -4 }, { -5508, 10, -4 }, { -4755, 10, -4 }, { -1006, 10, -4 }, { 1145, 10, -4 }, { 18246, 10, -4 }, { 1592, 10, -3 }, { 22443, 10, -4 }, { 22396, 10, -4 }, { -31168, 10, -4 }, { -25635, 10, -4 }, { -36955, 10, -4 }, { 44315, 10, -4 }, { 26098, 10, -4 }, { -49008, 10, -4 }, { 65921, 10, -4 }, { 47946, 10, -4 }, { 88277, 10, -4 }, { 77192, 10, -4 }, { 88076, 10, -4 } }, y { { 14445, 10, -4 }, { 28242, 10, -4 }, { -2883, 10, -3 }, { -39649, 10, -4 }, { -30379, 10, -4 }, { 37219, 10, -4 }, { 25693, 10, -4 }, { -23272, 10, -4 }, { -9217, 10, -4 }, { 18993, 10, -4 }, { -11037, 10, -4 }, { -22208, 10, -4 }, { -9271, 10, -4 }, { -20545, 10, -4 }, { -14685, 10, -4 }, { -2955, 10, -4 }, { 63, 10, -2 }, { -4664, 10, -4 }, { 718, 10, -3 }, { -13642, 10, -4 }, { 18436, 10, -4 }, { -2565, 10, -4 }, { -10259, 10, -4 }, { 10601, 10, -4 }, { 26432, 10, -4 }, { -4006, 10, -4 }, { 16852, 10, -4 }, { 9548, 10, -4 }, { 16062, 10, -4 }, { 11181, 10, -4 }, { -11916, 10, -4 }, { -2182, 10, -4 }, { -13583, 10, -4 }, { -3124, 10, -3 }, { -17474, 10, -4 }, { 19, 10, -4 }, { -18999, 10, -4 }, { -2973, 10, -3 }, { -5315, 10, -4 }, { -21416, 10, -4 }, { -1725, 10, -4 }, { -20866, 10, -4 }, { 16498, 10, -4 }, { 21753, 10, -4 }, { -9968, 10, -4 }, { 27438, 10, -4 }, { 19607, 10, -4 }, { 7339, 10, -4 }, { 3433, 10, -4 } }, z { { -17557, 10, -4 }, { -15567, 10, -4 }, { -4653, 10, -4 }, { 4869, 10, -4 }, { -18344, 10, -4 }, { 4394, 10, -4 }, { -6071, 10, -4 }, { -4645, 10, -4 }, { -1681, 10, -4 }, { 16267, 10, -4 }, { -12762, 10, -4 }, { 8778, 10, -4 }, { -14683, 10, -4 }, { 7156, 10, -4 }, { 2109, 10, -4 }, { -938, 10, -4 }, { -825, 10, -4 }, { -6443, 10, -4 }, { 13004, 10, -4 }, { 16042, 10, -4 }, { -7228, 10, -4 }, { 21664, 10, -4 }, { 2871, 10, -4 }, { -4005, 10, -4 }, { 4799, 10, -4 }, { 3612, 10, -4 }, { -3264, 10, -4 }, { 543, 10, -4 }, { 1305, 10, -4 }, { 11253, 10, -4 }, { -22601, 10, -4 }, { -7681, 10, -4 }, { 14195, 10, -4 }, { 14664, 10, -4 }, { -20777, 10, -4 }, { -2025, 10, -3 }, { 17115, 10, -4 }, { 2946, 10, -4 }, { -17205, 10, -4 }, { 22686, 10, -4 }, { 32395, 10, -4 }, { 5157, 10, -4 }, { -6844, 10, -4 }, { 2576, 10, -3 }, { 6449, 10, -4 }, { -5622, 10, -4 }, { 14179, 10, -4 }, { 20322, 10, -4 }, { 6595, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02ABFAD800000001" }, { 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 { 838061, 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 { 45761, 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 { "10369192 42 17560533854228230515", "105312 117 17275112759954677494", "10554248 39 17346605136960810822", "11135609 187 18264199228716663485", "11135609 201 18200603497476672329", "11370993 144 18187646873397474366", "11607047 191 13264331716571287295", "12107183 9 18263635170339848722", "12422481 6 17313106319754017334", "12633257 1 15719691899938746939", "12760667 363 9295280647695043613", "12788726 201 18268694165226498111", "12895837 130 18411704313270160021", "12988421 55 18342752792520864411", "13782708 43 7997699688599193316", "14202776 33 17914335933968741918", "14251764 30 9438818592176931485", "14251764 75 18197788700169896321", "14950920 106 16371301041778961304", "14951699 99 18260276243857574316", "15021287 119 17240761830907512420", "15064981 113 16844733011043440148", "15510800 12 11386361530638181944", "15513586 35 17753914996647984309", "16110190 28 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10, -2 }, { 47, 10, -2 }, { -224, 10, -2 }, { 2, 10, -2 }, { -6, 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 { 124301, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3308, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 17, 71, 34, 52, 87, 90, 95, 76, 21, 74, 96, 86, 20, 28, 64, 47, 93, 18, 58, 26, 78, 59, 80, 63, 13, 57, 83, 53, 91, 67, 46, 73, 79, 5, 77, 12, 56, 82, 14, 45, 89, 6, 10, 31, 88, 97, 43, 51, 11, 84, 66, 22, 55, 19, 62, 65, 81, 41, 69, 60, 27, 39, 85, 35, 40, 24, 37, 42, 68, 54, 48, 2, 30, 49, 50, 29, 25, 94, 44, 92, 36, 9, 72, 32, 33, 75, 38, 23, 16, 8, 7, 3, 61, 4, 70 } } } } }, 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 { "38", "1 -0.29", "10 -0.55", "11 0.36", "12 0.36", "13 0.37", "14 0.37", "15 -0.01", "16 0.1", "17 -0.14", "18 -0.15", "19 0.12", "2 -0.29", "20 -0.15", "21 0.78", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.57", "26 -0.15", "27 -0.15", "28 0.09", "29 0.42", "3 1.45", "30 0.06", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.37", "45 0.15", "46 0.15", "5 -0.65", "6 -0.57", "7 -0.57", "8 -0.85", "9 -0.84" } }, { 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 { 56, 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 { "9", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "5 10 17 19 21 25 rings", "6 15 17 18 19 20 22 rings", "6 16 23 24 26 27 28 rings", "6 8 9 11 12 13 14 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 4 } } }