PC-Compounds ::= { { id { id cid 5320807 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 12, 14, 12, 18, 24, 18, 20, 7, 8, 9, 10, 8, 11, 28, 12, 29, 30, 31, 32, 33, 34, 35, 13, 36, 15, 18, 16, 17, 37, 38, 39, 40, 20, 41, 42, 19, 21, 20, 22, 43, 44, 45, 23, 46, 47, 25, 48, 49, 50, 51, 26, 52, 27, 53, 54, 55 }, order { single, single, double, single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 11, bottom 8, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 7, bottom 12, below 29, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 16, bottom 17, below 37, parity any, type tetrahedral }, planar { left 11, ltop 7, lbottom 36, right 13, rtop 15, rbottom 18, parity same, type planar }, planar { left 23, ltop 22, lbottom 48, right 25, rtop 52, rbottom 26, parity opposite, 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, 55 }, conformers { { x { { 733, 10, -3 }, { -9155, 10, -4 }, { -60819, 10, -4 }, { -56604, 10, -4 }, { 3829, 10, -3 }, { -21134, 10, -4 }, { -29468, 10, -4 }, { -14988, 10, -4 }, { -16817, 10, -4 }, { -23947, 10, -4 }, { -39544, 10, -4 }, { -5448, 10, -4 }, { -52322, 10, -4 }, { 17166, 10, -4 }, { -62153, 10, -4 }, { 19125, 10, -4 }, { 30489, 10, -4 }, { -56718, 10, -4 }, { 39636, 10, -4 }, { 32981, 10, -4 }, { 32246, 10, -4 }, { 53645, 10, -4 }, { 54707, 10, -4 }, { -65332, 10, -4 }, { 60421, 10, -4 }, { 61362, 10, -4 }, { 6705, 10, -3 }, { -32139, 10, -4 }, { -1261, 10, -3 }, { -16473, 10, -4 }, { -23807, 10, -4 }, { -6883, 10, -4 }, { -32845, 10, -4 }, { -25392, 10, -4 }, { -15532, 10, -4 }, { -36344, 10, -4 }, { 14639, 10, -4 }, { -71056, 10, -4 }, { -65228, 10, -4 }, { -57925, 10, -4 }, { 11919, 10, -4 }, { 18994, 10, -4 }, { 25114, 10, -4 }, { 42287, 10, -4 }, { 30554, 10, -4 }, { 59539, 10, -4 }, { 58292, 10, -4 }, { 50681, 10, -4 }, { -73986, 10, -4 }, { -6833, 10, -3 }, { -57224, 10, -4 }, { 6453, 10, -3 }, { 5722, 10, -3 }, { 67483, 10, -4 }, { 71352, 10, -4 } }, y { { 7147, 10, -4 }, { 22668, 10, -4 }, { -12464, 10, -4 }, { 977, 10, -3 }, { 19425, 10, -4 }, { -4902, 10, -4 }, { 2555, 10, -4 }, { -169, 10, -4 }, { 1897, 10, -4 }, { -19446, 10, -4 }, { -4406, 10, -4 }, { 11215, 10, -4 }, { -6877, 10, -4 }, { 174, 10, -2 }, { -1415, 10, -3 }, { 22683, 10, -4 }, { 11559, 10, -4 }, { -1952, 10, -4 }, { 11711, 10, -4 }, { 18007, 10, -4 }, { 6275, 10, -4 }, { 6938, 10, -4 }, { -7106, 10, -4 }, { -9197, 10, -4 }, { -17204, 10, -4 }, { -3064, 10, -3 }, { -40737, 10, -4 }, { 12813, 10, -4 }, { -7785, 10, -4 }, { 12805, 10, -4 }, { -345, 10, -4 }, { -1562, 10, -4 }, { -20977, 10, -4 }, { -24788, 10, -4 }, { -24322, 10, -4 }, { -7872, 10, -4 }, { 25558, 10, -4 }, { -7984, 10, -4 }, { -23537, 10, -4 }, { -1654, 10, -3 }, { 18606, 10, -4 }, { 33624, 10, -4 }, { -1796, 10, -4 }, { 2276, 10, -4 }, { 14232, 10, -4 }, { 13549, 10, -4 }, { 77, 10, -2 }, { -8884, 10, -4 }, { -252, 10, -3 }, { -18467, 10, -4 }, { -4606, 10, -4 }, { -15392, 10, -4 }, { -32574, 10, -4 }, { -50645, 10, -4 }, { -39409, 10, -4 } }, z { { 6093, 10, -4 }, { 10808, 10, -4 }, { -10854, 10, -4 }, { -6726, 10, -4 }, { -22515, 10, -4 }, { -4216, 10, -4 }, { 5787, 10, -4 }, { 8629, 10, -4 }, { -16783, 10, -4 }, { -5987, 10, -4 }, { 13648, 10, -4 }, { 8668, 10, -4 }, { 1017, 10, -3 }, { 5926, 10, -4 }, { 18875, 10, -4 }, { -8233, 10, -4 }, { 9778, 10, -4 }, { -3238, 10, -4 }, { -15, 10, -4 }, { -11593, 10, -4 }, { 23635, 10, -4 }, { -634, 10, -4 }, { -5914, 10, -4 }, { -24042, 10, -4 }, { 825, 10, -4 }, { -4387, 10, -4 }, { 2294, 10, -4 }, { 3415, 10, -4 }, { 16011, 10, -4 }, { -15843, 10, -4 }, { -24919, 10, -4 }, { -19837, 10, -4 }, { -12183, 10, -4 }, { 3467, 10, -4 }, { -11043, 10, -4 }, { 23462, 10, -4 }, { 12817, 10, -4 }, { 20475, 10, -4 }, { 14161, 10, -4 }, { 28687, 10, -4 }, { -15372, 10, -4 }, { -8442, 10, -4 }, { 25582, 10, -4 }, { 25317, 10, -4 }, { 30959, 10, -4 }, { -7105, 10, -4 }, { 9271, 10, -4 }, { -1587, 10, -3 }, { -23538, 10, -4 }, { -29, 10, -1 }, { -29778, 10, -4 }, { 10725, 10, -4 }, { -14246, 10, -4 }, { -2107, 10, -4 }, { 12165, 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 "0051306700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 441502, 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 { 35522, 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 { "12633257 1 16271923822866001840", "13533116 47 18342178878016634760", "13782708 43 18261112993333111791", "15183329 4 17846782940021735437", "15475509 35 17988918939150049730", "17349148 13 17274554251377286849", "17844677 252 16733265754943960733", "17857418 61 17989490727133023446", "20465049 17 17603589629912702866", "21682296 61 18410859832742823707", "23402539 116 16128385904396784121", "23559900 14 18260551142616667723", "23569943 247 18200591398085287891", "29717793 49 18187085070221335644", "3004659 81 18260828207147378856", "328310 630 11530481129946214635", "3472631 163 8358251528362223392", "34797466 226 17023757843108125965", "46194498 28 17530969116144100876", "474113 269 17917139503698749431", "5104073 3 16558469811338476283", "513202 73 18339083692190913113", "531348 171 18342736300505258685", "5874358 3 17559652032569927943", "59682541 52 18113623400008376468", "7970288 3 18410017641401635122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 1906, 10, -2 }, { 302, 10, -2 }, { 189, 10, -2 }, { 352, 10, -2 }, { 239, 10, -2 }, { -22, 10, -2 }, { 1554, 10, -2 }, { -281, 10, -2 }, { -72, 10, -1 }, { -29, 10, -2 }, { 183, 10, -2 }, { -25, 10, -2 }, { -49, 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 { 1084857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 306, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 248, 47, 282, 240, 81, 48, 212, 311, 165, 122, 51, 303, 80, 227, 111, 50, 131, 335, 261, 106, 293, 104, 140, 330, 255, 257, 217, 42, 129, 141, 83, 211, 285, 288, 338, 260, 128, 59, 145, 197, 295, 62, 97, 37, 94, 235, 322, 177, 242, 343, 29, 229, 239, 56, 190, 162, 316, 109, 55, 263, 38, 340, 2, 21, 78, 203, 236, 292, 164, 294, 251, 61, 118, 296, 315, 52, 271, 205, 342, 1, 320, 126, 268, 54, 160, 241, 72, 74, 82, 158, 245, 169, 163, 166, 317, 225, 90, 308, 331, 327, 188, 101, 32, 237, 27, 70, 157, 264, 302, 93, 206, 110, 185, 168, 325, 204, 125, 269, 64, 277, 39, 96, 58, 306, 144, 333, 117, 195, 11, 92, 291, 68, 181, 318, 8, 153, 247, 73, 307, 284, 286, 9, 57, 290, 152, 135, 156, 297, 234, 86, 98, 193, 142, 301, 254, 339, 6, 103, 76, 60, 147, 221, 13, 102, 319, 67, 289, 337, 107, 323, 171, 65, 189, 314, 151, 113, 305, 15, 224, 214, 209, 219, 201, 192, 66, 191, 344, 280, 321, 198, 273, 28, 112, 313, 44, 332, 304, 53, 210, 187, 99, 14, 95, 262, 180, 88, 183, 199, 155, 16, 300, 75, 250, 230, 123, 146, 148, 326, 220, 246, 85, 18, 213, 114, 215, 232, 170, 100, 274, 63, 186, 17, 30, 84, 33, 49, 223, 150, 87, 231, 299, 329, 149, 26, 127, 253, 200, 116, 40, 79, 256, 136, 36, 252, 226, 20, 283, 10, 43, 310, 22, 137, 216, 89, 278, 233, 124, 222, 184, 119, 334, 3, 23, 276, 167, 267, 34, 208, 12, 287, 143, 259, 115, 249, 182, 138, 41, 139, 228, 46, 69, 173, 154, 275, 175, 121, 130, 279, 19, 35, 207, 31, 45, 172, 105, 196, 133, 134, 91, 243, 24, 265, 120, 218, 176, 108, 194, 244, 309, 7, 71, 178, 5, 238, 281, 324, 336, 272, 77, 258, 312, 161, 341, 179, 270, 132, 202, 328, 298, 174, 25, 266, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.43", "10 0.09", "11 -0.19", "12 0.72", "13 -0.12", "14 0.42", "15 0.14", "16 0.06", "17 -0.28", "18 0.71", "19 -0.12", "2 -0.57", "20 0.49", "21 0.14", "22 0.28", "23 -0.29", "24 0.28", "25 -0.15", "26 -0.15", "27 -0.3", "28 0.1", "29 0.1", "3 -0.43", "36 0.15", "4 -0.57", "48 0.15", "5 -0.57", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.19", "7 -0.06", "8 -0.1", "9 0.09" } }, { 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 { 1, 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 { "7", "1 15 hydrophobe", "1 2 acceptor", "1 27 hydrophobe", "1 4 acceptor", "1 5 acceptor", "3 6 9 10 hydrophobe", "5 14 16 17 19 20 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }