PC-Compounds ::= { { id { id cid 188966 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 7, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 26 }, aid2 { 5, 6, 7, 8, 6, 9, 10, 11, 18, 19, 17, 34, 21, 39, 40, 41, 19, 22, 23, 23, 24, 22, 26, 25, 26, 25, 37, 38, 18, 20, 27, 21, 28, 20, 29, 30, 31, 32, 33, 24, 35, 25, 36 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 17, above 4, top 20, bottom 18, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 17, bottom 21, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 12, bottom 20, below 29, parity clockwise, 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 }, conformers { { x { { 30331, 10, -4 }, { 36325, 10, -4 }, { -10986, 10, -4 }, { -16263, 10, -4 }, { 16696, 10, -4 }, { 26924, 10, -4 }, { 40557, 10, -4 }, { 35629, 10, -4 }, { 26526, 10, -4 }, { 46523, 10, -4 }, { 42799, 10, -4 }, { -27487, 10, -4 }, { -41721, 10, -4 }, { -647, 10, -3 }, { -10092, 10, -4 }, { -31928, 10, -4 }, { -9098, 10, -4 }, { -1851, 10, -4 }, { -22764, 10, -4 }, { -19096, 10, -4 }, { 10727, 10, -4 }, { -19837, 10, -4 }, { -40566, 10, -4 }, { -28841, 10, -4 }, { -23526, 10, -4 }, { -251, 10, -3 }, { -2506, 10, -4 }, { 572, 10, -4 }, { -30609, 10, -4 }, { -14273, 10, -4 }, { -27896, 10, -4 }, { 8407, 10, -4 }, { 17822, 10, -4 }, { -21088, 10, -4 }, { -48766, 10, -4 }, { 815, 10, -3 }, { -41956, 10, -4 }, { -27827, 10, -4 }, { 45189, 10, -4 }, { 29691, 10, -4 }, { 53855, 10, -4 } }, y { { -7445, 10, -4 }, { 15761, 10, -4 }, { -19653, 10, -4 }, { -46413, 10, -4 }, { -16113, 10, -4 }, { 437, 10, -3 }, { -16891, 10, -4 }, { -2617, 10, -4 }, { 22888, 10, -4 }, { 7307, 10, -4 }, { 24997, 10, -4 }, { -4732, 10, -4 }, { 12463, 10, -4 }, { 7369, 10, -4 }, { 31503, 10, -4 }, { 41227, 10, -4 }, { -3472, 10, -3 }, { -28895, 10, -4 }, { -18528, 10, -4 }, { -23951, 10, -4 }, { -21221, 10, -4 }, { 6591, 10, -4 }, { -653, 10, -4 }, { 17117, 10, -4 }, { 29964, 10, -4 }, { 20276, 10, -4 }, { -37468, 10, -4 }, { -36543, 10, -4 }, { -24562, 10, -4 }, { -16217, 10, -4 }, { -27624, 10, -4 }, { -12878, 10, -4 }, { -27873, 10, -4 }, { -4456, 10, -3 }, { -7675, 10, -4 }, { 21958, 10, -4 }, { 40104, 10, -4 }, { 50457, 10, -4 }, { -24127, 10, -4 }, { 30853, 10, -4 }, { 12011, 10, -4 } }, z { { 9657, 10, -4 }, { -7399, 10, -4 }, { 8914, 10, -4 }, { -5549, 10, -4 }, { 10589, 10, -4 }, { -839, 10, -4 }, { 1415, 10, -4 }, { 22848, 10, -4 }, { -18094, 10, -4 }, { -1666, 10, -3 }, { 2493, 10, -4 }, { 679, 10, -4 }, { 94, 10, -4 }, { 2171, 10, -4 }, { 2361, 10, -4 }, { 1209, 10, -4 }, { -9454, 10, -4 }, { 2634, 10, -4 }, { 739, 10, -4 }, { -13, 10, -1 }, { -1201, 10, -4 }, { 134, 10, -3 }, { -61, 10, -4 }, { 969, 10, -4 }, { 1516, 10, -4 }, { 2632, 10, -4 }, { -1773, 10, -3 }, { 10101, 10, -4 }, { 5466, 10, -4 }, { -19095, 10, -4 }, { -1837, 10, -3 }, { -7882, 10, -4 }, { -6224, 10, -4 }, { 2679, 10, -4 }, { -705, 10, -4 }, { 3492, 10, -4 }, { 575, 10, -4 }, { 1616, 10, -4 }, { 6148, 10, -4 }, { -22866, 10, -4 }, { -21169, 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 "0002E22600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1793, 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 { 86926, 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 { "10498660 4 18339360884995422438", "10616163 171 18409173237550349516", "10670039 82 18409735062617770766", "10871710 139 18122066660992684678", "10906281 52 18338244761346547873", "1100329 8 18050572043147415201", "11513181 2 18272092651860284526", "12173636 292 18341320103099613229", "12553582 1 18123466347985063387", "12788726 201 18336827614299378017", "12978246 48 18336544906672672432", "13140716 1 18265602367785964939", "13583140 156 17096081368941932939", "138480 1 17186723810265940431", "14081887 123 18198049481846455712", "14117953 113 17975123241374046172", "14251757 17 17914083952648549518", "14787075 74 18113901606710738155", "14790565 3 18341339907663911305", "16752209 62 18341047432605633089", "17492 54 18337100268041231167", "19591789 44 18412543202409115961", "20642791 35 17619350252623031215", "20715895 44 17900242123383745229", "21864079 5 18261957448465132402", "23557571 272 17987792063837218282", "23559900 14 17836361553891261925", "44154327 71 18409730638369042779", "474 4 18046911472380135785", "5048184 11 18336553733173545316", "6287921 2 17981894038441409183", "7064713 232 18266729195764660344", "7364860 26 17262711084747459675" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46504, 10, -2 }, { 781, 10, -2 }, { 531, 10, -2 }, { 121, 10, -2 }, { 601, 10, -2 }, { 122, 10, -2 }, { 1, 10, -2 }, { -45, 10, -1 }, { 43, 10, -2 }, { -339, 10, -2 }, { 92, 10, -2 }, { 144, 10, -2 }, { 14, 10, -2 }, { -152, 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 { 962479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2675, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 94, 84, 124, 283, 204, 144, 246, 187, 213, 130, 184, 243, 105, 179, 48, 191, 236, 180, 61, 148, 104, 227, 97, 75, 113, 297, 296, 13, 135, 98, 70, 251, 273, 28, 262, 146, 175, 62, 59, 207, 25, 63, 64, 289, 116, 216, 58, 219, 41, 259, 170, 168, 52, 188, 95, 253, 85, 237, 245, 15, 239, 226, 263, 195, 65, 50, 278, 264, 295, 93, 275, 301, 142, 102, 55, 161, 30, 162, 10, 169, 152, 32, 258, 53, 194, 44, 271, 311, 126, 208, 101, 109, 100, 260, 73, 26, 136, 128, 134, 209, 241, 140, 47, 121, 242, 257, 127, 49, 83, 92, 20, 16, 223, 203, 244, 57, 87, 224, 118, 270, 4, 108, 261, 24, 247, 143, 107, 68, 156, 279, 149, 293, 154, 3, 111, 99, 233, 290, 120, 281, 250, 248, 131, 43, 256, 89, 166, 9, 176, 165, 229, 159, 167, 215, 265, 56, 90, 103, 71, 157, 110, 218, 132, 145, 39, 186, 33, 42, 171, 268, 266, 153, 225, 282, 2, 35, 12, 88, 172, 96, 173, 6, 234, 46, 274, 23, 160, 205, 27, 272, 69, 74, 40, 292, 119, 202, 86, 8, 252, 147, 294, 287, 67, 306, 14, 286, 151, 267, 193, 29, 122, 80, 217, 112, 114, 11, 221, 125, 288, 79, 307, 299, 199, 72, 220, 181, 291, 123, 137, 38, 228, 150, 183, 91, 189, 78, 190, 141, 284, 138, 269, 22, 178, 34, 17, 197, 309, 185, 37, 5, 177, 240, 129, 139, 232, 115, 18, 308, 51, 66, 158, 155, 304, 77, 82, 21, 214, 133, 174, 310, 164, 211, 182, 302, 36, 192, 163, 305, 19, 298, 235, 276, 200, 230, 231, 7, 117, 81, 206, 212, 210, 54, 285, 201, 280, 76, 106, 249, 255, 277, 254, 31, 238, 196, 60, 45, 222, 300, 303, 198 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.51", "10 -0.77", "11 -0.7", "12 0.05", "13 -0.57", "14 -0.57", "15 -0.62", "16 -0.9", "17 0.28", "18 0.28", "19 0.54", "2 1.51", "21 0.28", "22 0.11", "23 0.04", "24 0.23", "25 0.41", "26 0.47", "3 -0.56", "34 0.4", "35 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.5", "4 -0.68", "40 0.5", "41 0.5", "5 -0.55", "6 -0.54", "7 -0.77", "8 -0.7", "9 -0.77" } }, { 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 { 7, 10, 0 } }, { 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 11 acceptor", "1 16 cation", "1 16 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 12 13 23 cation", "3 12 14 22 cation", "3 14 15 26 cation", "4 2 9 10 11 anion", "5 12 13 22 23 24 rings", "5 3 17 18 19 20 rings", "6 14 15 22 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }