PC-Compound ::= { id { id cid 54691674 }, 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 }, element { s, s, s, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 16, 17, 17, 19, 19, 19, 20, 20, 20, 20, 25, 25, 25 }, aid2 { 13, 15, 15, 19, 22, 23, 16, 36, 18, 21, 12, 18, 26, 21, 23, 32, 10, 22, 23, 24, 13, 14, 16, 15, 24, 17, 18, 27, 21, 28, 29, 22, 25, 30, 31, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, triple, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 16959, 10, -4 }, { 12632, 10, -4 }, { -32621, 10, -4 }, { 22195, 10, -4 }, { 32794, 10, -4 }, { -14652, 10, -4 }, { 26981, 10, -4 }, { -18622, 10, -4 }, { -40467, 10, -4 }, { -32153, 10, -4 }, { 21756, 10, -4 }, { 23155, 10, -4 }, { 21697, 10, -4 }, { 20398, 10, -4 }, { 16884, 10, -4 }, { 23945, 10, -4 }, { 27652, 10, -4 }, { 29389, 10, -4 }, { -4309, 10, -4 }, { -49686, 10, -4 }, { -13044, 10, -4 }, { -41575, 10, -4 }, { -27391, 10, -4 }, { 21148, 10, -4 }, { -43066, 10, -4 }, { 28004, 10, -4 }, { 29531, 10, -4 }, { -433, 10, -3 }, { -8219, 10, -4 }, { -59386, 10, -4 }, { -51879, 10, -4 }, { -16372, 10, -4 }, { -33452, 10, -4 }, { -49515, 10, -4 }, { -41247, 10, -4 }, { 24098, 10, -4 } }, y { { -7703, 10, -4 }, { -35015, 10, -4 }, { 7192, 10, -4 }, { 21172, 10, -4 }, { 33974, 10, -4 }, { -31187, 10, -4 }, { 11999, 10, -4 }, { -15322, 10, -4 }, { 4341, 10, -4 }, { -6429, 10, -4 }, { -2252, 10, -3 }, { 2328, 10, -4 }, { 5751, 10, -4 }, { -11345, 10, -4 }, { -18008, 10, -4 }, { 18884, 10, -4 }, { 28293, 10, -4 }, { 25102, 10, -4 }, { -34179, 10, -4 }, { 2454, 10, -3 }, { -268, 10, -2 }, { 12218, 10, -4 }, { -6143, 10, -4 }, { -17517, 10, -4 }, { 36374, 10, -4 }, { 9299, 10, -4 }, { 38535, 10, -4 }, { -29567, 10, -4 }, { -44345, 10, -4 }, { 22599, 10, -4 }, { 27416, 10, -4 }, { -12886, 10, -4 }, { 38859, 10, -4 }, { 45201, 10, -4 }, { 34083, 10, -4 }, { 30558, 10, -4 } }, z { { 1926, 10, -3 }, { 7205, 10, -4 }, { 12548, 10, -4 }, { 28147, 10, -4 }, { -16518, 10, -4 }, { -749, 10, -3 }, { -12594, 10, -4 }, { 9374, 10, -4 }, { -11678, 10, -4 }, { -9153, 10, -4 }, { -29344, 10, -4 }, { -3408, 10, -4 }, { 9876, 10, -4 }, { -599, 10, -3 }, { 5552, 10, -4 }, { 14721, 10, -4 }, { 5876, 10, -4 }, { -8712, 10, -4 }, { 13789, 10, -4 }, { -611, 10, -4 }, { 3871, 10, -4 }, { -1194, 10, -4 }, { 3111, 10, -4 }, { -1889, 10, -3 }, { -7746, 10, -4 }, { -22326, 10, -4 }, { 8915, 10, -4 }, { 23701, 10, -4 }, { 14877, 10, -4 }, { -5353, 10, -4 }, { 9741, 10, -4 }, { 18986, 10, -4 }, { -3125, 10, -4 }, { -7216, 10, -4 }, { -183, 10, -2 }, { 29862, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342875A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 371919, 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 { 55892, 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 { "11221954 11 18340771562535032291", "11640471 11 17461419602006688410", "12156800 1 14960632120336396603", "12788726 201 17902784494893657731", "13965767 371 17603861212930513758", "151778 21 18335430015220755113", "15210252 30 17903938655320928100", "17138139 8 15237168679315435284", "17980427 23 17698964527853732370", "20567600 299 17836065798517849665", "21315764 21 18192435165090511361", "21860390 5 17909540671618078631", "238 59 17274547645100238422", "474 4 18263074440846881227", "5048184 11 18335985367239924993", "5252454 2 18269572678767681073", "54672768 99 18408326557662426705", "550186 7 17688047705019685828", "7808743 9 18118694454477507520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48352, 10, -2 }, { 813, 10, -2 }, { 513, 10, -2 }, { 214, 10, -2 }, { 1325, 10, -2 }, { 3, 10, -1 }, { 26, 10, -2 }, { 736, 10, -2 }, { 187, 10, -2 }, { -192, 10, -2 }, { 16, 10, -2 }, { -205, 10, -2 }, { 2, 10, -2 }, { 79, 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 { 997411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2781, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 13, 172, 7, 125, 243, 266, 111, 101, 32, 30, 215, 259, 80, 105, 39, 204, 288, 191, 81, 62, 287, 31, 280, 213, 120, 47, 109, 67, 262, 106, 137, 173, 21, 15, 117, 25, 295, 1, 155, 293, 95, 133, 58, 297, 61, 234, 50, 143, 8, 94, 57, 260, 275, 261, 223, 98, 121, 187, 221, 273, 269, 159, 263, 82, 12, 256, 290, 224, 274, 285, 2, 46, 181, 89, 178, 220, 199, 135, 123, 20, 237, 216, 84, 264, 124, 64, 149, 115, 18, 92, 226, 6, 56, 279, 218, 160, 278, 168, 283, 239, 164, 9, 100, 33, 38, 162, 43, 75, 175, 282, 68, 5, 209, 257, 86, 26, 252, 151, 60, 192, 230, 85, 157, 108, 93, 41, 272, 71, 284, 91, 167, 28, 107, 179, 69, 163, 73, 10, 242, 197, 132, 165, 228, 113, 49, 88, 51, 206, 227, 55, 78, 219, 114, 185, 268, 254, 37, 53, 99, 249, 176, 245, 131, 11, 271, 4, 214, 232, 66, 119, 188, 146, 104, 289, 29, 83, 154, 198, 116, 140, 16, 139, 184, 286, 136, 222, 72, 63, 24, 236, 44, 253, 238, 34, 281, 134, 126, 277, 77, 180, 156, 270, 190, 194, 189, 205, 52, 294, 250, 193, 14, 296, 152, 183, 291, 203, 17, 251, 23, 267, 127, 177, 76, 70, 246, 65, 255, 186, 27, 142, 96, 265, 42, 235, 145, 45, 210, 182, 247, 79, 19, 212, 110, 161, 217, 48, 202, 207, 122, 169, 166, 276, 240, 130, 153, 90, 22, 196, 112, 54, 208, 129, 158, 118, 128, 233, 35, 36, 103, 298, 258, 138, 87, 211, 248, 74, 292, 148, 241, 171, 200, 231, 102, 97, 229, 144, 195, 40, 225, 59, 150, 244, 174, 147, 170, 201, 141 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "28", "1 -0.08", "10 -0.34", "11 -0.56", "12 0.06", "13 -0.01", "14 0.02", "15 0.1", "16 0.12", "17 -0.14", "18 0.62", "19 0.29", "2 -0.29", "20 0.18", "21 0.57", "22 0.2", "23 0.44", "24 0.54", "26 0.37", "27 0.15", "3 -0.08", "32 0.37", "36 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.34" } }, { 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 { 6, 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 { "11", "1 11 acceptor", "1 25 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 12 13 14 15 rings", "5 3 9 10 22 23 rings", "6 7 12 13 16 17 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } }