PC-Compound ::= { id { id cid 46820279 }, 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 }, element { s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 17, 20, 10, 14, 23, 26, 24, 27, 9, 14, 29, 10, 11, 37, 16, 17, 10, 13, 28, 15, 30, 31, 14, 16, 32, 33, 34, 35, 36, 19, 38, 39, 20, 18, 21, 22, 40, 41, 42, 43, 23, 44, 25, 45, 24, 25, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 28, 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 }, conformers { { x { { -23016, 10, -4 }, { 32357, 10, -4 }, { 22353, 10, -4 }, { -36003, 10, -4 }, { -62012, 10, -4 }, { 33862, 10, -4 }, { 52722, 10, -4 }, { -9076, 10, -4 }, { 45435, 10, -4 }, { 42621, 10, -4 }, { 52185, 10, -4 }, { 12359, 10, -4 }, { 57891, 10, -4 }, { 23132, 10, -4 }, { 58416, 10, -4 }, { -143, 10, -3 }, { -20653, 10, -4 }, { -31299, 10, -4 }, { 73143, 10, -4 }, { -7292, 10, -4 }, { -28535, 10, -4 }, { -44352, 10, -4 }, { -38824, 10, -4 }, { -51877, 10, -4 }, { -5464, 10, -3 }, { -22407, 10, -4 }, { -75059, 10, -4 }, { 4689, 10, -3 }, { 33367, 10, -4 }, { 41738, 10, -4 }, { 57471, 10, -4 }, { 12242, 10, -4 }, { 14996, 10, -4 }, { 66904, 10, -4 }, { 59402, 10, -4 }, { 57051, 10, -4 }, { 60738, 10, -4 }, { 57386, 10, -4 }, { 52999, 10, -4 }, { 77312, 10, -4 }, { 78874, 10, -4 }, { 74572, 10, -4 }, { -3248, 10, -4 }, { -18229, 10, -4 }, { -47214, 10, -4 }, { -6454, 10, -3 }, { -18899, 10, -4 }, { -15899, 10, -4 }, { -22, 10, -1 }, { -75563, 10, -4 }, { -78577, 10, -4 }, { -81863, 10, -4 } }, y { { 31079, 10, -4 }, { -10138, 10, -4 }, { 21304, 10, -4 }, { -29268, 10, -4 }, { -21399, 10, -4 }, { 15983, 10, -4 }, { -10692, 10, -4 }, { 14772, 10, -4 }, { 10215, 10, -4 }, { -4562, 10, -4 }, { -24585, 10, -4 }, { 2661, 10, -3 }, { 12072, 10, -4 }, { 2112, 10, -3 }, { -33793, 10, -4 }, { 26083, 10, -4 }, { 16293, 10, -4 }, { 654, 10, -3 }, { -30814, 10, -4 }, { 36004, 10, -4 }, { -6825, 10, -4 }, { 10487, 10, -4 }, { -16245, 10, -4 }, { -12298, 10, -4 }, { 1069, 10, -4 }, { -32472, 10, -4 }, { -16538, 10, -4 }, { 15032, 10, -4 }, { 15749, 10, -4 }, { -27431, 10, -4 }, { -25475, 10, -4 }, { 21013, 10, -4 }, { 36976, 10, -4 }, { 849, 10, -3 }, { 22657, 10, -4 }, { 6628, 10, -4 }, { -5255, 10, -4 }, { -44177, 10, -4 }, { -32912, 10, -4 }, { -38022, 10, -4 }, { -31525, 10, -4 }, { -20801, 10, -4 }, { 45599, 10, -4 }, { -9426, 10, -4 }, { 20757, 10, -4 }, { 4854, 10, -4 }, { -27415, 10, -4 }, { -30623, 10, -4 }, { -43227, 10, -4 }, { -12524, 10, -4 }, { -9365, 10, -4 }, { -2511, 10, -3 } }, z { { 8726, 10, -4 }, { -2804, 10, -4 }, { 11779, 10, -4 }, { -5259, 10, -4 }, { 59, 10, -3 }, { -7674, 10, -4 }, { 8309, 10, -4 }, { -5696, 10, -4 }, { -1353, 10, -4 }, { 1027, 10, -4 }, { 1222, 10, -3 }, { -9632, 10, -4 }, { -9878, 10, -4 }, { -477, 10, -4 }, { 1798, 10, -4 }, { -3604, 10, -4 }, { 344, 10, -4 }, { 399, 10, -4 }, { -632, 10, -4 }, { 3972, 10, -4 }, { -2482, 10, -4 }, { 3332, 10, -4 }, { -2428, 10, -4 }, { 505, 10, -4 }, { 3384, 10, -4 }, { -8149, 10, -4 }, { 3685, 10, -4 }, { 8391, 10, -4 }, { -1782, 10, -3 }, { 13884, 10, -4 }, { 2177, 10, -3 }, { -19063, 10, -4 }, { -12046, 10, -4 }, { -4807, 10, -4 }, { -12266, 10, -4 }, { -19355, 10, -4 }, { 11356, 10, -4 }, { 515, 10, -3 }, { -7694, 10, -4 }, { -7739, 10, -4 }, { 8667, 10, -4 }, { -4813, 10, -4 }, { 6871, 10, -4 }, { -4657, 10, -4 }, { 5389, 10, -4 }, { 5688, 10, -4 }, { -1721, 10, -3 }, { 466, 10, -4 }, { -10169, 10, -4 }, { 13864, 10, -4 }, { -3808, 10, -4 }, { 3313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02CA6BB70000000C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683056, 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 { 50752, 10, -3 } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 1854, 10, -2 }, { 502, 10, -2 }, { 92, 10, -2 }, { 838, 10, -2 }, { 63, 10, -2 }, { -6, 10, -2 }, { 1998, 10, -2 }, { -176, 10, -2 }, { 186, 10, -2 }, { -5, 10, -2 }, { 58, 10, -2 }, { -13, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1067157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3044, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 12, 87, 91, 211, 257, 103, 162, 92, 122, 185, 88, 182, 65, 199, 112, 34, 169, 109, 137, 203, 230, 55, 117, 201, 21, 56, 143, 177, 207, 105, 90, 84, 131, 134, 94, 124, 74, 204, 198, 212, 83, 249, 222, 125, 148, 192, 265, 138, 111, 123, 113, 175, 263, 81, 140, 72, 6, 232, 43, 252, 132, 200, 172, 100, 97, 147, 96, 119, 30, 234, 158, 187, 244, 205, 29, 243, 246, 104, 15, 255, 2, 127, 46, 173, 236, 33, 239, 208, 19, 191, 7, 174, 242, 5, 39, 98, 25, 231, 241, 115, 106, 247, 240, 1, 216, 32, 82, 186, 260, 262, 93, 180, 225, 219, 48, 136, 13, 69, 196, 154, 76, 170, 141, 159, 85, 163, 258, 176, 161, 61, 80, 167, 108, 194, 195, 223, 193, 11, 120, 62, 68, 18, 197, 228, 79, 44, 57, 4, 27, 22, 155, 217, 250, 49, 209, 133, 37, 229, 233, 26, 58, 36, 150, 73, 59, 118, 10, 153, 126, 215, 151, 40, 206, 190, 20, 54, 60, 31, 261, 47, 142, 266, 38, 168, 99, 67, 256, 107, 235, 254, 264, 116, 214, 102, 248, 42, 221, 89, 63, 41, 149, 77, 189, 75, 121, 184, 71, 183, 213, 23, 8, 237, 86, 164, 70, 78, 145, 160, 51, 220, 24, 188, 14, 64, 267, 128, 52, 224, 114, 245, 130, 28, 144, 95, 165, 3, 45, 179, 101, 227, 110, 66, 226, 181, 35, 152, 259, 139, 9, 218, 53, 17, 157, 238, 202, 210, 166, 251, 146, 253, 50, 16, 171, 135, 178, 156, 129 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "30", "1 -0.08", "10 0.57", "11 0.3", "12 0.24", "14 0.57", "16 0.05", "17 0.33", "18 0.05", "2 -0.57", "20 -0.11", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "29 0.37", "3 -0.57", "37 0.37", "4 -0.36", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 16 17 20 rings", "6 18 21 22 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }