PC-Compounds ::= { { id { id cid 54208495 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 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, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 16, 11, 4, 6, 8, 11, 5, 9, 17, 7, 10, 18, 12, 13, 19, 14, 15, 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 }, order { 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 5, bottom 9, below 17, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 18, 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 }, conformers { { x { { -17005, 10, -4 }, { -15373, 10, -4 }, { -8169, 10, -4 }, { 5324, 10, -4 }, { 16938, 10, -4 }, { -1934, 10, -3 }, { 30879, 10, -4 }, { -5151, 10, -4 }, { 3128, 10, -4 }, { 16527, 10, -4 }, { -13801, 10, -4 }, { -32504, 10, -4 }, { -14791, 10, -4 }, { 42409, 10, -4 }, { 33488, 10, -4 }, { -22559, 10, -4 }, { 8574, 10, -4 }, { 1607, 10, -3 }, { -22119, 10, -4 }, { 31327, 10, -4 }, { 603, 10, -4 }, { 398, 10, -4 }, { -14279, 10, -4 }, { 1128, 10, -4 }, { 12219, 10, -4 }, { -4851, 10, -4 }, { 1941, 10, -3 }, { 672, 10, -3 }, { 23343, 10, -4 }, { -36168, 10, -4 }, { -40298, 10, -4 }, { -31537, 10, -4 }, { -22983, 10, -4 }, { -655, 10, -3 }, { -11637, 10, -4 }, { 42167, 10, -4 }, { 42233, 10, -4 }, { 52073, 10, -4 }, { 33131, 10, -4 }, { 26171, 10, -4 }, { 43373, 10, -4 }, { -32044, 10, -4 }, { -15501, 10, -4 }, { -24446, 10, -4 } }, y { { -15201, 10, -4 }, { -14364, 10, -4 }, { 5008, 10, -4 }, { 4307, 10, -4 }, { -3325, 10, -4 }, { 1383, 10, -3 }, { 2746, 10, -4 }, { 10952, 10, -4 }, { -884, 10, -4 }, { -18625, 10, -4 }, { -9234, 10, -4 }, { 14948, 10, -4 }, { 28106, 10, -4 }, { -6598, 10, -4 }, { 1669, 10, -3 }, { -28355, 10, -4 }, { 14696, 10, -4 }, { -1535, 10, -4 }, { 8969, 10, -4 }, { 3693, 10, -4 }, { 20237, 10, -4 }, { 4098, 10, -4 }, { 1315, 10, -3 }, { -11594, 10, -4 }, { 796, 10, -4 }, { 4448, 10, -4 }, { -21731, 10, -4 }, { -22831, 10, -4 }, { -23462, 10, -4 }, { 5151, 10, -4 }, { 19378, 10, -4 }, { 21352, 10, -4 }, { 33692, 10, -4 }, { 28059, 10, -4 }, { 33685, 10, -4 }, { -8993, 10, -4 }, { -15915, 10, -4 }, { -1874, 10, -4 }, { 16525, 10, -4 }, { 24019, 10, -4 }, { 20352, 10, -4 }, { -28065, 10, -4 }, { -35143, 10, -4 }, { -31966, 10, -4 } }, z { { 6843, 10, -4 }, { -16026, 10, -4 }, { -2781, 10, -4 }, { 5735, 10, -4 }, { -1835, 10, -4 }, { 417, 10, -3 }, { 1875, 10, -4 }, { -16795, 10, -4 }, { 2008, 10, -3 }, { -351, 10, -4 }, { -4999, 10, -4 }, { -3691, 10, -4 }, { 773, 10, -3 }, { -1996, 10, -4 }, { -3868, 10, -4 }, { 591, 10, -3 }, { 6817, 10, -4 }, { -1257, 10, -3 }, { 13603, 10, -4 }, { 12803, 10, -4 }, { -16033, 10, -4 }, { -23274, 10, -4 }, { -22408, 10, -4 }, { 20655, 10, -4 }, { 2597, 10, -3 }, { 25294, 10, -4 }, { 9744, 10, -4 }, { -2475, 10, -4 }, { -743, 10, -3 }, { -6894, 10, -4 }, { 2621, 10, -4 }, { -12509, 10, -4 }, { 12401, 10, -4 }, { 14913, 10, -4 }, { -1137, 10, -4 }, { -12681, 10, -4 }, { 374, 10, -3 }, { 107, 10, -4 }, { -14814, 10, -4 }, { -378, 10, -4 }, { -886, 10, -4 }, { 464, 10, -4 }, { 1032, 10, -4 }, { 16055, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033B27EF00000004" }, { 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 { 548517, 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 { 35855, 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 { "12173636 292 18342452599939410364", "12423570 1 14019239563201870037", "12491281 212 18336838485125705480", "12808571 1 18054221029855180041", "12932764 1 17632016467908594936", "12969540 114 17823397324316346181", "13024252 1 13984666927694978493", "13380535 21 18338244764808273078", "13380535 76 18269552749940215454", "13538477 17 18261666000178383984", "14115302 16 18059851723627567824", "14787075 74 17321546433133666642", "14817 1 11755083107294717395", "14993402 34 18188202109726555109", "15775835 57 17676768656774759360", "15906896 17 18343301423158295679", "16945 1 18338251357324499225", "17844478 74 18269843184334854034", "18186145 218 17912367519886083868", "18534176 82 18342457032197544303", "20082192 1 17971445460952054416", "20510252 161 18266744756314700362", "20525323 117 18409443721837443198", "20645476 183 18198622133729889740", "21501502 16 18408599249736731890", "21524375 3 18055631707600472809", "22344851 262 18334582308761184868", "22802520 49 18130500920305582200", "23236772 104 18186516631067335201", "23402539 116 18200582597501560965", "23419403 2 17468731427324672333", "23557571 272 18337681931019227590", "23559900 14 18272928290283717066", "25610 137 18120660394437254684", "2748010 2 17984400100060886297", "430814 3 18046903784230349057", "528886 8 18340198592791771920", "58051976 100 18409451362964291958", "5845 1 10436210886731173015", "69090 78 18336263431732689965", "74978 22 18337392643549739872", "81228 2 18269535269723994793", "9999458 23 17619363012991947109" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 533, 10, -2 }, { 271, 10, -2 }, { 133, 10, -2 }, { 481, 10, -2 }, { 57, 10, -2 }, { -6, 10, -2 }, { -71, 10, -2 }, { 47, 10, -2 }, { -201, 10, -2 }, { -33, 10, -2 }, { -39, 10, -2 }, { -3, 10, -2 }, { -1, 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 { 599869, 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 { 1992, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 120, 284, 248, 208, 291, 266, 265, 285, 114, 58, 71, 13, 213, 33, 93, 138, 172, 149, 243, 5, 287, 178, 161, 253, 46, 289, 153, 52, 275, 258, 204, 263, 272, 311, 68, 49, 280, 301, 269, 29, 17, 180, 252, 308, 156, 232, 163, 313, 315, 100, 271, 74, 277, 84, 154, 249, 241, 24, 148, 244, 70, 127, 219, 75, 62, 86, 140, 139, 296, 118, 51, 250, 162, 273, 107, 72, 233, 186, 261, 306, 103, 316, 168, 238, 64, 76, 94, 78, 220, 283, 303, 193, 170, 297, 260, 179, 205, 175, 312, 174, 143, 81, 290, 53, 126, 43, 151, 183, 97, 77, 106, 42, 165, 274, 218, 36, 171, 164, 182, 44, 259, 267, 152, 131, 281, 147, 309, 117, 229, 222, 99, 262, 141, 293, 196, 14, 92, 11, 225, 210, 305, 9, 307, 247, 88, 198, 132, 158, 192, 255, 304, 61, 40, 119, 200, 57, 299, 28, 236, 234, 298, 282, 279, 129, 201, 73, 268, 206, 270, 254, 317, 276, 318, 39, 37, 108, 31, 224, 212, 237, 302, 133, 89, 194, 278, 203, 22, 207, 144, 199, 26, 310, 211, 217, 292, 18, 146, 110, 242, 19, 185, 223, 69, 177, 82, 79, 85, 257, 209, 128, 60, 48, 155, 314, 10, 104, 166, 123, 150, 239, 116, 96, 286, 80, 109, 228, 41, 8, 47, 167, 130, 95, 136, 98, 295, 142, 157, 169, 121, 173, 27, 197, 45, 112, 300, 83, 115, 124, 34, 226, 264, 30, 187, 189, 190, 20, 67, 246, 288, 3, 134, 113, 102, 50, 21, 202, 23, 137, 25, 159, 16, 181, 12, 230, 1, 145, 245, 91, 176, 111, 216, 256, 191, 235, 63, 215, 87, 54, 59, 90, 105, 32, 38, 251, 2, 240, 122, 35, 56, 214, 160, 184, 221, 101, 125, 66, 135, 65, 55, 6, 195, 7, 231, 227, 188, 294, 15 } } } } }, 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 { "5", "1 -0.43", "11 0.66", "16 0.28", "2 -0.57", "3 0.06" } }, { 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 { 6, 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 { "7", "1 10 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "1 9 hydrophobe", "3 6 12 13 hydrophobe", "3 7 14 15 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }