PC-Compounds ::= { { id { id cid 53347956 }, 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 }, element { f, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 22, 23, 10, 19, 23, 13, 22, 54, 7, 8, 25, 26, 9, 26, 11, 12, 33, 14, 34, 35, 15, 36, 37, 17, 18, 38, 16, 39, 40, 16, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 22, 24, 49, 21, 50, 51, 52, 53, 25, 55, 56, 57, 58, 59, 27, 28, 29, 30, 31, 60, 32, 61, 32, 62, 63 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 19, above 4, top 22, bottom 24, below 49, parity any, type tetrahedral } }, 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 }, conformers { { x { { -58328, 10, -4 }, { 47379, 10, -4 }, { 4354, 10, -4 }, { 22408, 10, -4 }, { 27465, 10, -4 }, { -15387, 10, -4 }, { -23103, 10, -4 }, { -21343, 10, -4 }, { -33856, 10, -4 }, { 3209, 10, -3 }, { 30278, 10, -4 }, { 3115, 10, -3 }, { 32226, 10, -4 }, { 4006, 10, -3 }, { 40944, 10, -4 }, { 39132, 10, -4 }, { 29648, 10, -4 }, { 24504, 10, -4 }, { 27958, 10, -4 }, { 15094, 10, -4 }, { 11925, 10, -4 }, { 35556, 10, -4 }, { 8683, 10, -4 }, { 37052, 10, -4 }, { -84, 10, -3 }, { -34583, 10, -4 }, { -46668, 10, -4 }, { -58283, 10, -4 }, { -46796, 10, -4 }, { -70026, 10, -4 }, { -58538, 10, -4 }, { -70153, 10, -4 }, { 4226, 10, -3 }, { 31865, 10, -4 }, { 20176, 10, -4 }, { 21137, 10, -4 }, { 33273, 10, -4 }, { 4292, 10, -3 }, { 50286, 10, -4 }, { 38052, 10, -4 }, { 39563, 10, -4 }, { 51216, 10, -4 }, { 46739, 10, -4 }, { 29367, 10, -4 }, { 31472, 10, -4 }, { 36114, 10, -4 }, { 30411, 10, -4 }, { 22097, 10, -4 }, { 20061, 10, -4 }, { 13496, 10, -4 }, { 8518, 10, -4 }, { 3455, 10, -4 }, { 9149, 10, -4 }, { 17663, 10, -4 }, { 46208, 10, -4 }, { 402, 10, -2 }, { 31788, 10, -4 }, { 591, 10, -4 }, { 329, 10, -4 }, { -37939, 10, -4 }, { -79068, 10, -4 }, { -58642, 10, -4 }, { -79297, 10, -4 } }, y { { 1974, 10, -3 }, { -12593, 10, -4 }, { 18566, 10, -4 }, { 9559, 10, -4 }, { -17882, 10, -4 }, { 7471, 10, -4 }, { -1888, 10, -4 }, { 19162, 10, -4 }, { 17571, 10, -4 }, { 15551, 10, -4 }, { 10301, 10, -4 }, { 30824, 10, -4 }, { -29674, 10, -4 }, { 16875, 10, -4 }, { 37364, 10, -4 }, { 32099, 10, -4 }, { -42288, 10, -4 }, { -32321, 10, -4 }, { 1366, 10, -4 }, { -45832, 10, -4 }, { -39788, 10, -4 }, { -10229, 10, -4 }, { 11683, 10, -4 }, { 955, 10, -3 }, { 4997, 10, -4 }, { 4902, 10, -4 }, { -524, 10, -4 }, { 7191, 10, -4 }, { -13562, 10, -4 }, { 1867, 10, -4 }, { -18886, 10, -4 }, { -11172, 10, -4 }, { 12811, 10, -4 }, { -52, 10, -3 }, { 1197, 10, -3 }, { 34502, 10, -4 }, { 34364, 10, -4 }, { -28437, 10, -4 }, { 13761, 10, -4 }, { 134, 10, -2 }, { 48235, 10, -4 }, { 35425, 10, -4 }, { 36483, 10, -4 }, { 35286, 10, -4 }, { -41031, 10, -4 }, { -5039, 10, -3 }, { -38835, 10, -4 }, { -23231, 10, -4 }, { -2955, 10, -4 }, { -56659, 10, -4 }, { -41439, 10, -4 }, { -32882, 10, -4 }, { -47478, 10, -4 }, { -15411, 10, -4 }, { 13004, 10, -4 }, { 3557, 10, -4 }, { 1836, 10, -3 }, { 8925, 10, -4 }, { -5876, 10, -4 }, { -19865, 10, -4 }, { 7874, 10, -4 }, { -29038, 10, -4 }, { -15317, 10, -4 } }, z { { -3868, 10, -4 }, { -13757, 10, -4 }, { 4577, 10, -4 }, { -6854, 10, -4 }, { -3084, 10, -4 }, { -11355, 10, -4 }, { -5648, 10, -4 }, { -14085, 10, -4 }, { -995, 10, -3 }, { 2009, 10, -4 }, { 16272, 10, -4 }, { 1533, 10, -4 }, { 3718, 10, -4 }, { 25974, 10, -4 }, { 11247, 10, -4 }, { 25456, 10, -4 }, { -4422, 10, -4 }, { 16588, 10, -4 }, { -17672, 10, -4 }, { -1501, 10, -4 }, { 1218, 10, -3 }, { -11365, 10, -4 }, { -4709, 10, -4 }, { -26705, 10, -4 }, { -14512, 10, -4 }, { -4966, 10, -4 }, { 493, 10, -4 }, { 862, 10, -4 }, { 5447, 10, -4 }, { 6185, 10, -4 }, { 10771, 10, -4 }, { 1114, 10, -3 }, { -1016, 10, -4 }, { 16602, 10, -4 }, { 20123, 10, -4 }, { 3962, 10, -4 }, { -8631, 10, -4 }, { 5743, 10, -4 }, { 23508, 10, -4 }, { 36172, 10, -4 }, { 11131, 10, -4 }, { 7921, 10, -4 }, { 32012, 10, -4 }, { 29304, 10, -4 }, { -15142, 10, -4 }, { -829, 10, -4 }, { 23148, 10, -4 }, { 22188, 10, -4 }, { -23861, 10, -4 }, { -1657, 10, -4 }, { -9095, 10, -4 }, { 11331, 10, -4 }, { 19463, 10, -4 }, { -2124, 10, -4 }, { -21809, 10, -4 }, { -35328, 10, -4 }, { -30539, 10, -4 }, { -24624, 10, -4 }, { -14334, 10, -4 }, { 5326, 10, -4 }, { 647, 10, -3 }, { 14631, 10, -4 }, { 15285, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E067400000001" }, { 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 { 638491, 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 { 40597, 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 { "11070050 100 18128806616031999072", "11443803 9 17242752011668668292", "117089 54 17765446343956754471", "12596602 18 17703517700689523635", "12925494 130 18193270785796517793", "131258 43 17771076990900895758", "13150687 139 17388006237971740438", "13533116 47 18409736123669981639", "13583140 156 18267851818263192957", "14863182 85 18260263066781637854", "15347590 135 18200594838480043729", "15475509 35 18410014299484275927", "17909252 39 18337393729675514283", "18681886 176 17895206553470378420", "1979834 28 18261111915380294435", "21703447 108 18343299232345855497", "21716022 299 18049186396835846470", "23559900 14 18114464461852515053", "239999 70 18202010936199139772", "244849 19 18044913724071663885", "3117164 225 18124035616431684281", "3178227 256 18341607127859833912", "437795 51 18343587361054374358", "5104073 3 18343025454789055993", "5776283 40 18118707606505976324", "653340 110 17907576174709281010" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60965, 10, -2 }, { 1508, 10, -2 }, { 53, 10, -1 }, { 209, 10, -2 }, { 335, 10, -1 }, { 553, 10, -2 }, { 26, 10, -2 }, { -306, 10, -2 }, { 415, 10, -2 }, { -827, 10, -2 }, { 216, 10, -2 }, { -309, 10, -2 }, { -99, 10, -2 }, { 306, 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 { 1288037, 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 { 3427, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 196, 113, 123, 19, 29, 222, 61, 64, 148, 93, 111, 191, 44, 91, 92, 51, 195, 177, 207, 42, 102, 160, 69, 125, 103, 41, 192, 83, 169, 180, 130, 139, 119, 80, 67, 16, 33, 31, 73, 193, 89, 173, 219, 153, 154, 208, 149, 75, 90, 72, 71, 32, 120, 87, 15, 81, 88, 4, 101, 122, 82, 212, 85, 17, 108, 172, 158, 183, 182, 38, 211, 100, 156, 112, 86, 99, 22, 178, 223, 133, 145, 124, 215, 159, 47, 97, 57, 220, 117, 110, 68, 189, 190, 136, 18, 181, 118, 43, 135, 36, 217, 121, 98, 62, 174, 49, 37, 179, 25, 155, 128, 224, 2, 76, 129, 27, 127, 12, 74, 54, 116, 95, 24, 77, 7, 176, 65, 56, 126, 84, 66, 53, 79, 20, 200, 34, 96, 55, 35, 210, 150, 21, 23, 218, 107, 10, 198, 151, 5, 70, 142, 137, 58, 170, 143, 214, 132, 60, 201, 163, 166, 105, 221, 39, 202, 206, 78, 52, 30, 45, 131, 106, 13, 157, 147, 152, 184, 171, 63, 11, 3, 175, 161, 186, 144, 134, 167, 46, 6, 48, 59, 109, 115, 104, 146, 114, 94, 209, 168, 197, 185, 213, 50, 9, 141, 204, 199, 40, 138, 194, 164, 162, 26, 188, 140, 8, 165, 203, 187, 205, 216, 28, 14 } } } } }, 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 { "27", "1 -0.19", "10 0.3", "13 0.3", "19 0.36", "2 -0.57", "22 0.57", "23 0.57", "25 0.32", "26 0.46", "27 0.05", "28 0.19", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.66", "5 -0.73", "54 0.37", "6 0.58", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 112, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 7 9 26 cation", "5 13 17 18 20 21 rings", "5 6 7 8 9 26 rings", "6 10 11 12 14 15 16 rings", "6 27 28 29 30 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }