PC-Compounds ::= { { id { id cid 70290600 }, 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, 68 }, element { o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 17, 22, 11, 13, 43, 10, 17, 44, 14, 15, 16, 20, 57, 58, 22, 27, 59, 30, 32, 12, 13, 37, 12, 14, 38, 39, 40, 41, 42, 18, 45, 46, 19, 47, 48, 20, 21, 49, 50, 22, 51, 52, 53, 54, 23, 24, 25, 55, 26, 56, 28, 60, 28, 61, 29, 30, 62, 31, 63, 64, 32, 33, 34, 35, 65, 36, 66, 36, 67, 68 }, order { double, double, double, single, single, 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, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 13, below 37, parity any, type tetrahedral }, tetrahedral { center 11, above 4, top 12, bottom 14, below 38, 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, 64, 65, 66, 67, 68 }, conformers { { x { { -9254, 10, -4 }, { 29969, 10, -4 }, { 5073, 10, -4 }, { -14302, 10, -4 }, { 10189, 10, -4 }, { -23705, 10, -4 }, { 41659, 10, -4 }, { 7203, 10, -4 }, { 41258, 10, -4 }, { 3673, 10, -4 }, { -16357, 10, -4 }, { -4898, 10, -4 }, { -6227, 10, -4 }, { -16068, 10, -4 }, { -31616, 10, -4 }, { -24328, 10, -4 }, { 22934, 10, -4 }, { -45834, 10, -4 }, { -13522, 10, -4 }, { 27173, 10, -4 }, { -54021, 10, -4 }, { 645, 10, -4 }, { -61527, 10, -4 }, { -54083, 10, -4 }, { -69096, 10, -4 }, { -61651, 10, -4 }, { 20421, 10, -4 }, { -69158, 10, -4 }, { 25669, 10, -4 }, { 28562, 10, -4 }, { 38782, 10, -4 }, { 46327, 10, -4 }, { 44388, 10, -4 }, { 59352, 10, -4 }, { 5744, 10, -3 }, { 6493, 10, -3 }, { 11319, 10, -4 }, { -25897, 10, -4 }, { -8908, 10, -4 }, { 995, 10, -4 }, { -12489, 10, -4 }, { -1254, 10, -4 }, { -23177, 10, -4 }, { 4907, 10, -4 }, { -26584, 10, -4 }, { -31918, 10, -4 }, { -22951, 10, -4 }, { -34284, 10, -4 }, { -45757, 10, -4 }, { -50936, 10, -4 }, { -15355, 10, -4 }, { -14202, 10, -4 }, { 23906, 10, -4 }, { 22547, 10, -4 }, { -61542, 10, -4 }, { -48256, 10, -4 }, { 46023, 10, -4 }, { 44612, 10, -4 }, { 213, 10, -3 }, { -74937, 10, -4 }, { -61694, 10, -4 }, { -75048, 10, -4 }, { 19562, 10, -4 }, { 25598, 10, -4 }, { 38612, 10, -4 }, { 65426, 10, -4 }, { 61738, 10, -4 }, { 75122, 10, -4 } }, y { { -10733, 10, -4 }, { 21504, 10, -4 }, { -33166, 10, -4 }, { 14846, 10, -4 }, { 32603, 10, -4 }, { -14082, 10, -4 }, { 45484, 10, -4 }, { -25623, 10, -4 }, { -16315, 10, -4 }, { 21909, 10, -4 }, { 8508, 10, -4 }, { 13189, 10, -4 }, { 26769, 10, -4 }, { -6231, 10, -4 }, { -8339, 10, -4 }, { -28631, 10, -4 }, { 3157, 10, -3 }, { -4871, 10, -4 }, { -35477, 10, -4 }, { 44284, 10, -4 }, { 1333, 10, -4 }, { -31406, 10, -4 }, { -6773, 10, -4 }, { 15176, 10, -4 }, { -1038, 10, -4 }, { 20914, 10, -4 }, { -20582, 10, -4 }, { 12807, 10, -4 }, { -15053, 10, -4 }, { -20969, 10, -4 }, { -10111, 10, -4 }, { -10955, 10, -4 }, { -4452, 10, -4 }, { -6047, 10, -4 }, { 38, 10, -3 }, { -421, 10, -4 }, { 15635, 10, -4 }, { 12126, 10, -4 }, { 19079, 10, -4 }, { 5012, 10, -4 }, { 34937, 10, -4 }, { 30204, 10, -4 }, { 17243, 10, -4 }, { 41148, 10, -4 }, { 424, 10, -4 }, { -15571, 10, -4 }, { -31234, 10, -4 }, { -32139, 10, -4 }, { 1872, 10, -4 }, { -13907, 10, -4 }, { -3365, 10, -3 }, { -46333, 10, -4 }, { 43762, 10, -4 }, { 53009, 10, -4 }, { -17573, 10, -4 }, { 21591, 10, -4 }, { 37737, 10, -4 }, { 53956, 10, -4 }, { -24779, 10, -4 }, { -735, 10, -3 }, { 31693, 10, -4 }, { 17275, 10, -4 }, { -14555, 10, -4 }, { -25009, 10, -4 }, { -3774, 10, -4 }, { -6553, 10, -4 }, { 4749, 10, -4 }, { 3326, 10, -4 } }, z { { -28072, 10, -4 }, { -4601, 10, -4 }, { -18267, 10, -4 }, { -29528, 10, -4 }, { -9663, 10, -4 }, { -10177, 10, -4 }, { 2119, 10, -4 }, { 3871, 10, -4 }, { -7148, 10, -4 }, { -16662, 10, -4 }, { -16495, 10, -4 }, { -7562, 10, -4 }, { -27091, 10, -4 }, { -18823, 10, -4 }, { 631, 10, -4 }, { -11329, 10, -4 }, { -4128, 10, -4 }, { -372, 10, -3 }, { -3075, 10, -4 }, { 2935, 10, -4 }, { 7334, 10, -4 }, { -6965, 10, -4 }, { 15849, 10, -4 }, { 9037, 10, -4 }, { 26065, 10, -4 }, { 19252, 10, -4 }, { 4269, 10, -4 }, { 27767, 10, -4 }, { 15861, 10, -4 }, { -6868, 10, -4 }, { 16005, 10, -4 }, { 4116, 10, -4 }, { 27581, 10, -4 }, { 4266, 10, -4 }, { 27446, 10, -4 }, { 15772, 10, -4 }, { -21443, 10, -4 }, { -1264, 10, -3 }, { 787, 10, -4 }, { -3274, 10, -4 }, { -23294, 10, -4 }, { -36211, 10, -4 }, { -33911, 10, -4 }, { -8139, 10, -4 }, { 483, 10, -3 }, { 8886, 10, -4 }, { -21891, 10, -4 }, { -8402, 10, -4 }, { -12373, 10, -4 }, { -7311, 10, -4 }, { 7573, 10, -4 }, { -4484, 10, -4 }, { 13367, 10, -4 }, { -1779, 10, -4 }, { 14634, 10, -4 }, { 2478, 10, -4 }, { 7109, 10, -4 }, { 6956, 10, -4 }, { 12648, 10, -4 }, { 32699, 10, -4 }, { 20582, 10, -4 }, { 35723, 10, -4 }, { 24857, 10, -4 }, { -16442, 10, -4 }, { 36773, 10, -4 }, { -4753, 10, -4 }, { 36408, 10, -4 }, { 15576, 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 "04308CA800000001" }, { 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 { 8833, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71082, 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 { "12013929 29 17202470277755879432", "12422481 6 18335136458463682057", "12608794 3 18334845151911621034", "12633257 1 18336535105752521014", "14020679 6 18041006158647074139", "14765038 42 18266177408700350788", "15840311 113 17631178490067331019", "15950262 2 15768911602433053314", "16112460 7 18337665446438905680", "16989378 47 11891623489727269217", "20642791 268 18272933791619988687", "21033648 29 18271254820406694827", "21796203 349 18334006195118552296", "22223350 30 16661223583727334051", "392239 28 17603302656971904947", "4112364 45 18343032103382599545", "44802255 64 14979665658840320902", "469060 322 18188193369072864791", "56638632 10 18059559283736988041", "6669772 16 10811066363892455039" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69337, 10, -2 }, { 1582, 10, -2 }, { 488, 10, -2 }, { 302, 10, -2 }, { 1162, 10, -2 }, { 341, 10, -2 }, { -28, 10, -2 }, { 285, 10, -2 }, { -1844, 10, -2 }, { -363, 10, -2 }, { 201, 10, -2 }, { 17, 10, -1 }, { 62, 10, -2 }, { -165, 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 { 1478109, 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 { 3832, 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 { 1, 87, 215, 276, 250, 188, 313, 94, 332, 37, 158, 151, 88, 28, 167, 249, 91, 173, 68, 229, 278, 197, 306, 252, 219, 3, 39, 233, 177, 327, 116, 101, 41, 85, 100, 138, 224, 205, 181, 296, 147, 322, 230, 175, 202, 258, 221, 11, 155, 133, 303, 187, 298, 89, 81, 64, 207, 334, 234, 38, 139, 15, 269, 170, 203, 2, 12, 237, 264, 292, 21, 213, 143, 300, 161, 14, 8, 107, 82, 232, 44, 268, 212, 235, 149, 108, 25, 324, 198, 307, 260, 316, 210, 209, 299, 288, 31, 251, 291, 267, 284, 192, 178, 335, 265, 96, 80, 245, 123, 162, 110, 294, 152, 270, 286, 331, 271, 206, 157, 263, 93, 22, 169, 52, 16, 214, 54, 10, 287, 204, 53, 62, 253, 226, 20, 19, 184, 30, 246, 7, 26, 45, 90, 281, 243, 73, 247, 325, 43, 154, 71, 185, 289, 29, 23, 103, 127, 111, 140, 295, 165, 189, 302, 208, 5, 272, 329, 176, 259, 86, 115, 84, 200, 293, 262, 18, 216, 63, 33, 109, 318, 35, 194, 164, 328, 124, 196, 172, 218, 9, 241, 304, 32, 58, 242, 79, 255, 240, 4, 72, 113, 238, 195, 225, 117, 191, 323, 112, 254, 13, 290, 99, 156, 166, 106, 220, 159, 320, 48, 98, 261, 244, 92, 66, 83, 47, 42, 186, 314, 275, 135, 97, 131, 60, 125, 283, 280, 128, 168, 142, 211, 130, 182, 179, 102, 122, 319, 114, 227, 163, 55, 171, 190, 137, 174, 51, 285, 120, 76, 217, 67, 180, 228, 118, 77, 297, 49, 310, 17, 121, 145, 24, 305, 308, 321, 6, 134, 257, 199, 256, 266, 144, 105, 282, 315, 236, 222, 40, 311, 78, 317, 119, 104, 231, 248, 57, 34, 273, 56, 36, 61, 274, 59, 193, 65, 46, 141, 277, 95, 223, 27, 160, 309, 301, 326, 239, 70, 183, 333, 129, 75, 126, 136, 153, 148, 150, 279, 146, 312, 330, 69, 201, 132, 74, 50 } } } } }, 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 { "50", "1 -0.57", "10 0.3", "11 0.33", "13 0.27", "14 0.57", "15 0.3", "16 0.3", "17 0.57", "18 0.14", "19 0.06", "2 -0.57", "20 0.33", "21 -0.14", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.12", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.16", "32 0.31", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.9", "43 0.36", "44 0.37", "5 -0.73", "55 0.15", "56 0.15", "57 0.36", "58 0.36", "59 0.37", "6 -0.66", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.99", "8 -0.55", "9 -0.62" } }, { 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 { 14, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 4 10 11 12 13 rings", "6 21 23 24 25 26 28 rings", "6 31 32 33 34 35 36 rings", "6 9 27 29 30 31 32 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }