PC-Compounds ::= { { id { id cid 2657 }, 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 }, element { s, s, s, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 30, 31, 32, 32, 32, 33, 36, 36, 36 }, aid2 { 19, 24, 25, 29, 31, 35, 21, 26, 44, 26, 27, 14, 36, 33, 34, 19, 21, 22, 20, 27, 41, 16, 29, 32, 28, 29, 33, 34, 46, 30, 35, 35, 53, 54, 20, 37, 21, 38, 23, 26, 24, 25, 39, 40, 42, 43, 28, 30, 31, 45, 47, 48, 49, 34, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 11, bottom 20, below 37, parity any, type tetrahedral }, tetrahedral { center 20, above 12, top 19, bottom 21, below 38, parity any, type tetrahedral }, planar { left 14, ltop -1, lbottom 8, right 28, rtop 27, rbottom 30, parity any, type planar } }, 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 }, conformers { { x { { -9014, 10, -4 }, { -47827, 10, -4 }, { 33746, 10, -4 }, { -594, 10, -4 }, { -25831, 10, -4 }, { -39295, 10, -4 }, { 29951, 10, -4 }, { 6351, 10, -3 }, { -657, 10, -3 }, { -16396, 10, -4 }, { -10598, 10, -4 }, { 21117, 10, -4 }, { -45073, 10, -4 }, { 54046, 10, -4 }, { -25965, 10, -4 }, { -37318, 10, -4 }, { 44052, 10, -4 }, { 43921, 10, -4 }, { -2109, 10, -4 }, { 8996, 10, -4 }, { -92, 10, -3 }, { -23993, 10, -4 }, { -30947, 10, -4 }, { -24714, 10, -4 }, { -45659, 10, -4 }, { -30709, 10, -4 }, { 30283, 10, -4 }, { 41948, 10, -4 }, { -38508, 10, -4 }, { 40001, 10, -4 }, { 34199, 10, -4 }, { -59126, 10, -4 }, { -18311, 10, -4 }, { -23921, 10, -4 }, { 41253, 10, -4 }, { 76375, 10, -4 }, { -307, 10, -4 }, { 11283, 10, -4 }, { -2275, 10, -3 }, { -31539, 10, -4 }, { 23078, 10, -4 }, { -50985, 10, -4 }, { -50403, 10, -4 }, { -30059, 10, -4 }, { 30314, 10, -4 }, { -42093, 10, -4 }, { -65463, 10, -4 }, { -61243, 10, -4 }, { -62152, 10, -4 }, { 78507, 10, -4 }, { 77025, 10, -4 }, { 83807, 10, -4 }, { 48347, 10, -4 }, { 41592, 10, -4 } }, y { { -31722, 10, -4 }, { -1669, 10, -4 }, { 31275, 10, -4 }, { -20786, 10, -4 }, { -2043, 10, -4 }, { -20529, 10, -4 }, { -23408, 10, -4 }, { -1958, 10, -4 }, { 23256, 10, -4 }, { 38089, 10, -4 }, { -1882, 10, -3 }, { -16349, 10, -4 }, { 19678, 10, -4 }, { -12115, 10, -4 }, { 11436, 10, -4 }, { 28781, 10, -4 }, { 13479, 10, -4 }, { 35529, 10, -4 }, { -19515, 10, -4 }, { -24506, 10, -4 }, { -20936, 10, -4 }, { -16647, 10, -4 }, { -1784, 10, -3 }, { -22627, 10, -4 }, { -14804, 10, -4 }, { -13581, 10, -4 }, { -1671, 10, -3 }, { -7408, 10, -4 }, { 11189, 10, -4 }, { 7051, 10, -4 }, { 15038, 10, -4 }, { 19347, 10, -4 }, { 21224, 10, -4 }, { 30256, 10, -4 }, { 26279, 10, -4 }, { -7937, 10, -4 }, { -9638, 10, -4 }, { -35226, 10, -4 }, { -1423, 10, -3 }, { -2952, 10, -3 }, { -10161, 10, -4 }, { -23748, 10, -4 }, { -11671, 10, -4 }, { 398, 10, -4 }, { 12254, 10, -4 }, { 34288, 10, -4 }, { 18909, 10, -4 }, { 10655, 10, -4 }, { 28303, 10, -4 }, { -13007, 10, -4 }, { -15029, 10, -4 }, { -65, 10, -4 }, { 33001, 10, -4 }, { 45328, 10, -4 } }, z { { 16746, 10, -4 }, { 1926, 10, -3 }, { 689, 10, -3 }, { -27671, 10, -4 }, { -23614, 10, -4 }, { -23705, 10, -4 }, { 16546, 10, -4 }, { 1829, 10, -4 }, { 1175, 10, -3 }, { -746, 10, -3 }, { -6407, 10, -4 }, { -4026, 10, -4 }, { 2615, 10, -4 }, { 3773, 10, -4 }, { 14616, 10, -4 }, { -4367, 10, -4 }, { -8773, 10, -4 }, { -17308, 10, -4 }, { 5349, 10, -4 }, { -415, 10, -3 }, { -15589, 10, -4 }, { -5933, 10, -4 }, { 5628, 10, -4 }, { 1872, 10, -3 }, { 7138, 10, -4 }, { -18649, 10, -4 }, { 6351, 10, -4 }, { 4245, 10, -4 }, { 11341, 10, -4 }, { 2761, 10, -4 }, { 12392, 10, -4 }, { -995, 10, -4 }, { 8815, 10, -4 }, { -1844, 10, -4 }, { -771, 10, -3 }, { 1437, 10, -4 }, { 9777, 10, -4 }, { -3853, 10, -4 }, { 2545, 10, -3 }, { 23809, 10, -4 }, { -11862, 10, -4 }, { 10542, 10, -4 }, { -219, 10, -3 }, { -32123, 10, -4 }, { 22088, 10, -4 }, { -11421, 10, -4 }, { 7922, 10, -4 }, { -7303, 10, -4 }, { -6541, 10, -4 }, { 10898, 10, -4 }, { -6874, 10, -4 }, { -79, 10, -4 }, { -26082, 10, -4 }, { -16083, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000A6100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 917855, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86606, 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 { "10670039 82 18269282429552871860", "11513181 2 18202291337597667702", "11578080 2 17242154774985436511", "12107698 1 18410291432729228426", "12422481 6 18269857396729523993", "14117953 113 18339364045949538452", "14279260 333 18335419012221678114", "14705955 166 16878505614144208173", "14840074 17 18199481028974378889", "14950920 106 17967529107929646626", "15968369 153 18059280063628404097", "17492 54 17983830339228129237", "20764821 26 18131061671288690640", "21133410 90 17346308319554356488", "22122407 14 18409733979769287763", "23227448 37 18340768144173217651", "3298306 158 18340482271140102825", "338550 245 18408887356438665024", "392239 28 18261967288214115643", "508706 21 18408878551539028072" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67148, 10, -2 }, { 1355, 10, -2 }, { 476, 10, -2 }, { 2, 10, 0 }, { 1584, 10, -2 }, { 294, 10, -2 }, { -89, 10, -2 }, { 395, 10, -2 }, { 126, 10, -2 }, { -47, 10, -2 }, { -25, 10, -2 }, { -165, 10, -2 }, { -1, 10, 0 }, { -109, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1400813, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3841, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 1, 328, 346, 468, 367, 236, 568, 244, 548, 56, 111, 493, 254, 166, 151, 291, 417, 589, 290, 240, 384, 355, 540, 534, 32, 584, 522, 48, 538, 456, 271, 363, 293, 423, 359, 476, 18, 20, 120, 506, 532, 33, 84, 612, 116, 143, 354, 179, 148, 192, 216, 47, 107, 380, 603, 13, 273, 454, 303, 248, 394, 26, 478, 86, 138, 310, 500, 210, 17, 191, 341, 75, 298, 424, 2, 80, 153, 531, 213, 339, 421, 197, 9, 44, 443, 586, 434, 245, 10, 104, 571, 338, 415, 458, 469, 66, 392, 12, 223, 587, 431, 390, 467, 90, 258, 36, 169, 315, 374, 212, 250, 565, 502, 103, 27, 67, 182, 62, 232, 11, 41, 533, 608, 16, 580, 347, 277, 50, 485, 57, 287, 74, 463, 21, 480, 72, 537, 168, 362, 306, 194, 78, 370, 30, 128, 551, 180, 592, 176, 202, 79, 381, 102, 309, 49, 100, 251, 203, 539, 283, 15, 146, 278, 73, 132, 521, 60, 108, 249, 292, 492, 122, 535, 195, 572, 37, 59, 173, 408, 65, 459, 605, 375, 407, 350, 295, 141, 14, 118, 336, 175, 311, 189, 557, 45, 5, 70, 377, 31, 19, 39, 320, 170, 76, 358, 68, 7, 260, 24, 35, 55, 82, 332, 304, 61, 187, 172, 3, 185, 129, 324, 214, 422, 193, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.45", "10 -0.57", "11 -0.39", "12 -0.65", "13 -0.44", "14 -0.51", "15 -0.66", "16 -0.41", "17 -0.57", "18 -0.88", "19 0.44", "2 -0.37", "20 0.28", "21 0.58", "22 0.12", "23 -0.28", "24 0.37", "25 0.37", "26 0.71", "27 0.63", "28 0.54", "29 0.64", "3 -0.08", "30 0.14", "31 -0.11", "32 0.37", "33 0.78", "34 0.63", "35 0.46", "36 0.28", "4 -0.57", "41 0.37", "44 0.5", "45 0.15", "46 0.37", "5 -0.65", "53 0.4", "54 0.4", "6 -0.57", "7 -0.57", "8 -0.22", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 10 acceptor", "1 12 donor", "1 14 acceptor", "1 15 donor", "1 16 donor", "1 18 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 17 18 35 cation", "3 5 6 26 anion", "4 11 19 20 21 rings", "5 3 17 30 31 35 rings", "6 1 11 19 22 23 24 rings", "6 13 15 16 29 33 34 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } } }