PC-Compounds ::= { { id { id cid 68297272 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { br, s, 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, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 19, 26, 27, 18, 20, 22, 31, 8, 9, 12, 10, 11, 13, 26, 28, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 19, 52, 53, 54, 55, 56, 57, 21, 22, 23, 58, 24, 25, 26, 25, 59, 60, 28, 29, 30, 32, 61, 33, 62, 63, 64, 65, 33, 66, 67 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 52972, 10, -4 }, { 8033, 10, -4 }, { -39848, 10, -4 }, { -54835, 10, -4 }, { -9051, 10, -4 }, { 19646, 10, -4 }, { 7019, 10, -4 }, { -1293, 10, -4 }, { -2446, 10, -4 }, { 13044, 10, -4 }, { 11896, 10, -4 }, { -22712, 10, -4 }, { 33315, 10, -4 }, { -31068, 10, -4 }, { 42425, 10, -4 }, { -45425, 10, -4 }, { 4287, 10, -3 }, { -45925, 10, -4 }, { 52249, 10, -4 }, { -33979, 10, -4 }, { -20352, 10, -4 }, { -41519, 10, -4 }, { -14265, 10, -4 }, { -35431, 10, -4 }, { -21804, 10, -4 }, { -171, 10, -4 }, { 22663, 10, -4 }, { 2014, 10, -3 }, { 35451, 10, -4 }, { 30811, 10, -4 }, { -61809, 10, -4 }, { 45834, 10, -4 }, { 43567, 10, -4 }, { -102, 10, -3 }, { -5732, 10, -4 }, { -7935, 10, -4 }, { -2347, 10, -4 }, { 18321, 10, -4 }, { 12891, 10, -4 }, { 1173, 10, -3 }, { 16539, 10, -4 }, { -22519, 10, -4 }, { -27475, 10, -4 }, { 37276, 10, -4 }, { 33768, 10, -4 }, { -26768, 10, -4 }, { -3127, 10, -3 }, { 52547, 10, -4 }, { 39467, 10, -4 }, { -50897, 10, -4 }, { -50389, 10, -4 }, { 32855, 10, -4 }, { 46138, 10, -4 }, { -41495, 10, -4 }, { -56492, 10, -4 }, { 4883, 10, -3 }, { 62495, 10, -4 }, { -14639, 10, -4 }, { -40675, 10, -4 }, { -17744, 10, -4 }, { 37298, 10, -4 }, { 29155, 10, -4 }, { -6179, 10, -3 }, { -58039, 10, -4 }, { -72255, 10, -4 }, { 55813, 10, -4 }, { 5177, 10, -3 } }, y { { -4326, 10, -4 }, { -33473, 10, -4 }, { 3056, 10, -4 }, { -14263, 10, -4 }, { 35306, 10, -4 }, { 33807, 10, -4 }, { -18589, 10, -4 }, { 24304, 10, -4 }, { 40367, 10, -4 }, { 28766, 10, -4 }, { 44816, 10, -4 }, { 3103, 10, -3 }, { 38069, 10, -4 }, { 30769, 10, -4 }, { 25914, 10, -4 }, { 26407, 10, -4 }, { 17562, 10, -4 }, { 1263, 10, -3 }, { 571, 10, -3 }, { -7774, 10, -4 }, { -10104, 10, -4 }, { -16429, 10, -4 }, { -2109, 10, -3 }, { -27414, 10, -4 }, { -29745, 10, -4 }, { -23503, 10, -4 }, { -31214, 10, -4 }, { -22922, 10, -4 }, { -36406, 10, -4 }, { -19728, 10, -4 }, { -23582, 10, -4 }, { -33091, 10, -4 }, { -24862, 10, -4 }, { 15655, 10, -4 }, { 20937, 10, -4 }, { 49024, 10, -4 }, { 32719, 10, -4 }, { 20057, 10, -4 }, { 36419, 10, -4 }, { 53491, 10, -4 }, { 48056, 10, -4 }, { 21384, 10, -4 }, { 38177, 10, -4 }, { 44088, 10, -4 }, { 44404, 10, -4 }, { 24058, 10, -4 }, { 40772, 10, -4 }, { 29509, 10, -4 }, { 197, 10, -2 }, { 26184, 10, -4 }, { 33716, 10, -4 }, { 13874, 10, -4 }, { 23856, 10, -4 }, { 12659, 10, -4 }, { 9963, 10, -4 }, { -1211, 10, -4 }, { 8846, 10, -4 }, { -3268, 10, -4 }, { -34577, 10, -4 }, { -38611, 10, -4 }, { -42828, 10, -4 }, { -13294, 10, -4 }, { -3363, 10, -3 }, { -23487, 10, -4 }, { -20322, 10, -4 }, { -36991, 10, -4 }, { -22376, 10, -4 } }, z { { 25626, 10, -4 }, { 955, 10, -3 }, { -9978, 10, -4 }, { 5848, 10, -4 }, { -918, 10, -4 }, { 2261, 10, -4 }, { -11489, 10, -4 }, { -6774, 10, -4 }, { 11178, 10, -4 }, { -9842, 10, -4 }, { 8113, 10, -4 }, { 2031, 10, -4 }, { -674, 10, -4 }, { -10755, 10, -4 }, { -2314, 10, -4 }, { -7882, 10, -4 }, { 10496, 10, -4 }, { -141, 10, -3 }, { 896, 10, -3 }, { -3967, 10, -4 }, { -5821, 10, -4 }, { 3958, 10, -4 }, { 247, 10, -4 }, { 10028, 10, -4 }, { 8171, 10, -4 }, { -1669, 10, -4 }, { 708, 10, -4 }, { -10262, 10, -4 }, { 3293, 10, -4 }, { -18936, 10, -4 }, { 1409, 10, -3 }, { -5446, 10, -4 }, { -16422, 10, -4 }, { -7, 10, -4 }, { -16197, 10, -4 }, { 15081, 10, -4 }, { 19064, 10, -4 }, { -13866, 10, -4 }, { -17722, 10, -4 }, { 1376, 10, -4 }, { 17508, 10, -4 }, { 7196, 10, -4 }, { 8874, 10, -4 }, { 7612, 10, -4 }, { -9622, 10, -4 }, { -18262, 10, -4 }, { -15262, 10, -4 }, { -4568, 10, -4 }, { -10833, 10, -4 }, { -17383, 10, -4 }, { -1398, 10, -4 }, { 13028, 10, -4 }, { 18871, 10, -4 }, { 8613, 10, -4 }, { -224, 10, -4 }, { 1244, 10, -4 }, { 678, 10, -3 }, { -12054, 10, -4 }, { 16259, 10, -4 }, { 12946, 10, -4 }, { 1185, 10, -3 }, { -27531, 10, -4 }, { 9729, 10, -4 }, { 24373, 10, -4 }, { 14508, 10, -4 }, { -3616, 10, -4 }, { -231, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412223800000005" }, { 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 { 814633, 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 { 50824, 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 { "10864689 126 17546161901027843348", "1100329 8 18122351181523467869", "11513181 2 18202273702256338862", "12422481 6 18198878410956479754", "12925494 130 18337666430540629257", "13561361 72 18264761078741017504", "14647877 51 18411703157934390220", "150020 26 18049725410187349160", "15264996 154 18260841435699989118", "15264996 44 18272102633495590494", "15320294 125 17611158826819757480", "15320467 1 18338233898446166080", "15351339 4 18335146388496655350", "15968369 153 17987501647044188404", "16112460 7 18055924199321564881", "20764821 26 18193569878449079648", "238918 7 18198056087511301476", "325973 47 18411696574039786032", "3298306 158 18196378241061513294", "373842 8 18410284800966991664", "42626532 9 18192445064705454418", "463206 1 18123478176399252476", "5109719 28 18050301550233945275", "5171179 24 18411419519106305115", "5265222 85 17904774623493025572", "9961470 85 18340765927939321673", "9980921 221 17474985054902264310" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66223, 10, -2 }, { 1209, 10, -2 }, { 757, 10, -2 }, { 156, 10, -2 }, { 369, 10, -2 }, { 504, 10, -2 }, { -3, 10, -1 }, { -422, 10, -2 }, { -301, 10, -2 }, { -233, 10, -2 }, { -5, 10, -1 }, { -158, 10, -2 }, { -53, 10, -2 }, { 31, 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 { 1363799, 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 { 3876, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 40, 36, 17, 82, 84, 74, 54, 7, 61, 4, 78, 67, 99, 73, 30, 21, 52, 59, 92, 75, 13, 79, 29, 48, 71, 93, 23, 88, 65, 83, 39, 57, 63, 97, 35, 44, 20, 103, 34, 33, 25, 31, 58, 14, 81, 2, 32, 6, 18, 9, 72, 91, 49, 47, 16, 102, 68, 95, 11, 87, 80, 50, 27, 96, 24, 22, 1, 94, 62, 66, 8, 85, 86, 10, 15, 51, 64, 3, 38, 45, 12, 89, 26, 42, 69, 60, 77, 28, 41, 98, 76, 101, 19, 70, 90, 55, 100, 53, 43, 104, 46, 56, 37 } } } } }, 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 -0.23", "10 0.27", "11 0.27", "12 0.27", "13 0.27", "18 0.28", "19 0.23", "2 -0.08", "20 0.08", "21 -0.15", "22 0.08", "23 0.05", "24 -0.15", "25 -0.15", "26 0.33", "27 0.04", "28 0.23", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 -0.15", "4 -0.36", "5 -0.81", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.57", "8 0.27", "9 0.27" } }, { 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 { 132, 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 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "5 2 7 26 27 28 rings", "6 20 21 22 23 24 25 rings", "6 27 28 29 30 32 33 rings", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 1 } } }