PC-Compounds ::= { { id { id cid 70611086 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15 }, aid2 { 10, 13, 14, 14, 15, 4, 6, 9, 16, 5, 17, 18, 7, 19, 20, 10, 21, 22, 8, 23, 24, 11, 12, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 15, 37, 38, 39 }, order { 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, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 9, below 16, 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 }, conformers { { x { { 24631, 10, -4 }, { 32179, 10, -4 }, { -289, 10, -3 }, { -17602, 10, -4 }, { -22843, 10, -4 }, { 6783, 10, -4 }, { -21891, 10, -4 }, { -2908, 10, -3 }, { 1158, 10, -4 }, { 21589, 10, -4 }, { -44088, 10, -4 }, { -26718, 10, -4 }, { 21489, 10, -4 }, { 31036, 10, -4 }, { 26247, 10, -4 }, { -1764, 10, -4 }, { -18897, 10, -4 }, { -23996, 10, -4 }, { -3331, 10, -3 }, { -17603, 10, -4 }, { 364, 10, -3 }, { 6008, 10, -4 }, { -25979, 10, -4 }, { -11313, 10, -4 }, { -24786, 10, -4 }, { -6018, 10, -4 }, { 10967, 10, -4 }, { 1384, 10, -4 }, { 25674, 10, -4 }, { 27584, 10, -4 }, { -48807, 10, -4 }, { -49009, 10, -4 }, { -46081, 10, -4 }, { -30865, 10, -4 }, { -16008, 10, -4 }, { -31412, 10, -4 }, { 16366, 10, -4 }, { 34608, 10, -4 }, { 25708, 10, -4 } }, y { { -846, 10, -4 }, { 17351, 10, -4 }, { -16011, 10, -4 }, { -18185, 10, -4 }, { -9211, 10, -4 }, { -18526, 10, -4 }, { 5897, 10, -4 }, { 11091, 10, -4 }, { -2517, 10, -3 }, { -15396, 10, -4 }, { 8199, 10, -4 }, { 26141, 10, -4 }, { 9635, 10, -4 }, { 4274, 10, -4 }, { 20757, 10, -4 }, { -5662, 10, -4 }, { -28634, 10, -4 }, { -16912, 10, -4 }, { -11883, 10, -4 }, { -1157, 10, -3 }, { -12586, 10, -4 }, { -29033, 10, -4 }, { 11005, 10, -4 }, { 8758, 10, -4 }, { 6243, 10, -4 }, { -24255, 10, -4 }, { -22516, 10, -4 }, { -35678, 10, -4 }, { -20974, 10, -4 }, { -17858, 10, -4 }, { 12387, 10, -4 }, { 12562, 10, -4 }, { -2557, 10, -4 }, { 31681, 10, -4 }, { 28356, 10, -4 }, { 29935, 10, -4 }, { 8358, 10, -4 }, { -1947, 10, -4 }, { 31041, 10, -4 } }, z { { -2403, 10, -4 }, { 7848, 10, -4 }, { 4242, 10, -4 }, { 121, 10, -4 }, { -11176, 10, -4 }, { -758, 10, -3 }, { -8719, 10, -4 }, { 3862, 10, -4 }, { 15869, 10, -4 }, { -4958, 10, -4 }, { 3646, 10, -4 }, { 5354, 10, -4 }, { -10589, 10, -4 }, { 8536, 10, -4 }, { -4052, 10, -4 }, { 7673, 10, -4 }, { -2995, 10, -4 }, { 8942, 10, -4 }, { -13075, 10, -4 }, { -20508, 10, -4 }, { -16222, 10, -4 }, { -10664, 10, -4 }, { -17539, 10, -4 }, { -8266, 10, -4 }, { 12709, 10, -4 }, { 24097, 10, -4 }, { 19912, 10, -4 }, { 12795, 10, -4 }, { 3517, 10, -4 }, { -13805, 10, -4 }, { -5307, 10, -4 }, { 12406, 10, -4 }, { 3843, 10, -4 }, { -3137, 10, -4 }, { 5949, 10, -4 }, { 14493, 10, -4 }, { -2002, 10, -3 }, { 16628, 10, -4 }, { -7311, 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 "0435708E00000001" }, { 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 { 140434, 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 { 31072, 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 { "11221954 11 18340495555141009540", "11615756 256 18337679718810539244", "11715629 250 18273210868186126101", "12202030 40 8790617952787381662", "13618510 140 18409452483296771341", "13764800 53 18190190155208053179", "14026960 21 18339372881208124395", "14123250 116 18272933834411464233", "14251745 187 18058720446036913025", "14787075 74 17973721673829959375", "15775835 57 18342739623934557613", "17357990 137 17981598265524228307", "18186145 218 18410291380677645183", "18219364 16 17967801713777363181", "192875 21 18194657466688401484", "20304884 271 18413392016474181415", "20510252 161 17899695949023812715", "20539926 19 18410862061582917476", "20621476 13 18194111924333272933", "20671657 1 18338802191170183118", "21041028 32 16749308368016669451", "21524375 3 18409167688458001359", "21947302 44 18411985758329760342", "22749437 52 18411130321066746525", "23557571 272 17631446933216830311", "474 4 18334575737429475997", "49207404 50 18189356644232744027", "526903 126 18270677683690478073", "57003041 12 18334299790308186715", "5939293 188 17691967064071243109", "6333272 397 18334862705832856051", "7832392 63 18126846001773201887", "81228 2 17461174406561250315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 29873, 10, -2 }, { 659, 10, -2 }, { 306, 10, -2 }, { 12, 10, -1 }, { 237, 10, -2 }, { 6, 10, -2 }, { 1, 10, -1 }, { -451, 10, -2 }, { 6, 10, -1 }, { -12, 10, -2 }, { 68, 10, -2 }, { -14, 10, -2 }, { 34, 10, -2 }, { -33, 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 { 5748, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1848, 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, 218, 249, 78, 194, 208, 143, 111, 246, 47, 157, 68, 124, 49, 173, 25, 69, 254, 62, 46, 11, 150, 14, 79, 204, 34, 36, 220, 107, 71, 118, 99, 27, 193, 63, 160, 212, 17, 13, 156, 211, 201, 215, 240, 9, 222, 195, 127, 24, 39, 153, 178, 142, 54, 88, 151, 213, 43, 129, 191, 65, 241, 66, 238, 57, 228, 101, 175, 136, 235, 229, 202, 120, 41, 162, 155, 56, 26, 200, 138, 42, 5, 98, 125, 12, 93, 20, 257, 22, 188, 38, 197, 75, 122, 167, 21, 18, 103, 147, 104, 163, 209, 29, 33, 169, 102, 206, 108, 205, 119, 28, 219, 70, 110, 210, 90, 237, 224, 247, 37, 7, 123, 161, 89, 166, 113, 242, 223, 32, 100, 225, 112, 174, 19, 231, 190, 77, 139, 10, 137, 214, 130, 30, 105, 227, 236, 40, 117, 159, 15, 55, 187, 154, 44, 96, 84, 207, 148, 2, 52, 3, 243, 141, 94, 64, 256, 85, 140, 80, 252, 121, 126, 35, 217, 253, 61, 203, 198, 158, 230, 176, 216, 144, 95, 58, 251, 226, 233, 168, 109, 72, 50, 73, 199, 81, 186, 131, 91, 258, 259, 16, 221, 51, 181, 189, 6, 183, 164, 134, 116, 59, 165, 4, 185, 76, 82, 97, 67, 48, 149, 23, 255, 128, 92, 133, 172, 177, 87, 184, 180, 8, 239, 86, 244, 132, 31, 250, 234, 196, 45, 135, 170, 53, 245, 146, 152, 171, 179, 74, 192, 232, 145, 83, 115, 248, 106, 60, 114, 182 } } } } }, 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 { "9", "1 0.05", "10 0.26", "13 -0.3", "14 0.04", "15 0.08", "2 -0.57", "37 0.15", "38 0.15", "39 0.15" } }, { 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 { 7, 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 { "6", "1 9 hydrophobe", "3 1 2 14 cation", "3 3 4 6 hydrophobe", "3 5 7 8 hydrophobe", "3 8 11 12 hydrophobe", "5 1 2 13 14 15 rings" } } }, count { heavy-atom 15, 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 1 } } }