PC-Compound ::= { id { id cid 4114545 }, 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 }, element { cl, s, s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 4, 5, 7, 11, 9, 10, 17, 12, 26, 16, 17, 32, 13, 15, 13, 14, 17, 27, 28, 15, 19, 29, 20, 18, 30, 31, 21, 22, 20, 33, 34, 23, 24, 35, 25, 36, 25, 37, 38 }, order { single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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, 37, 38 }, conformers { { x { { -35309, 10, -4 }, { 34854, 10, -4 }, { 5967, 10, -4 }, { 39973, 10, -4 }, { 43565, 10, -4 }, { 3744, 10, -4 }, { 27361, 10, -4 }, { -7109, 10, -4 }, { 17025, 10, -4 }, { -274, 10, -3 }, { 21112, 10, -4 }, { 16814, 10, -4 }, { 14341, 10, -4 }, { 16631, 10, -4 }, { 2688, 10, -4 }, { -20676, 10, -4 }, { 4034, 10, -4 }, { -2615, 10, -3 }, { 5705, 10, -4 }, { -1559, 10, -4 }, { -32877, 10, -4 }, { -24314, 10, -4 }, { -37818, 10, -4 }, { -29256, 10, -4 }, { -36007, 10, -4 }, { 28561, 10, -4 }, { 19858, 10, -4 }, { 15385, 10, -4 }, { 21468, 10, -4 }, { -20871, 10, -4 }, { -26722, 10, -4 }, { -5849, 10, -4 }, { 2769, 10, -4 }, { -9894, 10, -4 }, { -1911, 10, -3 }, { -43096, 10, -4 }, { -27947, 10, -4 }, { -39863, 10, -4 } }, y { { -17083, 10, -4 }, { -475, 10, -3 }, { 24982, 10, -4 }, { -10357, 10, -4 }, { 2932, 10, -4 }, { -21353, 10, -4 }, { -17079, 10, -4 }, { -25417, 10, -4 }, { 14357, 10, -4 }, { 28934, 10, -4 }, { 5626, 10, -4 }, { -25346, 10, -4 }, { 13454, 10, -4 }, { 6188, 10, -4 }, { 22048, 10, -4 }, { -24467, 10, -4 }, { -23766, 10, -4 }, { -10547, 10, -4 }, { 14246, 10, -4 }, { 22343, 10, -4 }, { -643, 10, -3 }, { -1772, 10, -4 }, { 6588, 10, -4 }, { 11245, 10, -4 }, { 15425, 10, -4 }, { -17545, 10, -4 }, { -35847, 10, -4 }, { -22908, 10, -4 }, { 307, 10, -4 }, { -27577, 10, -4 }, { -31876, 10, -4 }, { -27308, 10, -4 }, { 1415, 10, -3 }, { 28402, 10, -4 }, { -4874, 10, -4 }, { 10005, 10, -4 }, { 18096, 10, -4 }, { 25557, 10, -4 } }, z { { -21434, 10, -4 }, { -2977, 10, -4 }, { 21995, 10, -4 }, { -15336, 10, -4 }, { 571, 10, -3 }, { 19927, 10, -4 }, { 6098, 10, -4 }, { -217, 10, -4 }, { 1562, 10, -3 }, { 8418, 10, -4 }, { -6977, 10, -4 }, { 52, 10, -4 }, { 2495, 10, -4 }, { -20166, 10, -4 }, { -1752, 10, -4 }, { 4671, 10, -4 }, { 7888, 10, -4 }, { 3387, 10, -4 }, { -24149, 10, -4 }, { -15252, 10, -4 }, { -8074, 10, -4 }, { 14032, 10, -4 }, { -8903, 10, -4 }, { 13204, 10, -4 }, { 1737, 10, -4 }, { 16286, 10, -4 }, { 656, 10, -4 }, { -10511, 10, -4 }, { -27939, 10, -4 }, { 15195, 10, -4 }, { -648, 10, -4 }, { -10117, 10, -4 }, { -34636, 10, -4 }, { -18607, 10, -4 }, { 2305, 10, -3 }, { -1777, 10, -3 }, { 21527, 10, -4 }, { 11, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "003EC87100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 433307, 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 { 50878, 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 { "104564 63 18120663430710094622", "12035759 4 17752803244932471182", "12156800 1 14571472808620648243", "12422481 6 17608641726538095040", "12553582 1 18260276217486435684", "12596599 1 17775004552901534175", "12788726 201 18056771918443789104", "128993 33 17826537714155833941", "14081887 123 18199738151301931224", "14251745 187 18261384533781103680", "14713325 29 16089007088362591388", "14787075 74 18272647983137684248", "17093844 170 17751626659436170572", "18219364 16 17676488354493269935", "20600515 1 18334303088937716996", "20905425 154 18264767658245916591", "23419403 2 17181314354659192224", "238 59 18122058973238692855", "35225 105 15336545018371950727", "392239 28 18199735982717889544", "7226269 152 18409168810108811690" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48653, 10, -2 }, { 643, 10, -2 }, { 348, 10, -2 }, { 217, 10, -2 }, { 42, 10, -2 }, { 34, 10, -2 }, { -49, 10, -2 }, { 158, 10, -2 }, { -142, 10, -2 }, { 6, 10, -2 }, { 98, 10, -2 }, { 4, 10, -2 }, { -62, 10, -2 }, { -38, 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 { 1007806, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 10, -1 } } } } }, 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 { 1, 352, 221, 202, 645, 158, 135, 419, 530, 24, 563, 225, 208, 79, 268, 524, 104, 39, 527, 95, 23, 393, 607, 354, 30, 333, 82, 136, 116, 550, 26, 479, 308, 446, 154, 205, 346, 76, 244, 22, 163, 4, 623, 462, 506, 574, 78, 200, 60, 318, 438, 20, 664, 45, 594, 111, 263, 398, 2, 567, 187, 394, 558, 242, 11, 391, 86, 51, 201, 209, 179, 150, 50, 152, 7, 326, 59, 566, 219, 305, 37, 411, 6, 191, 414, 43, 422, 57, 46, 40, 554, 526, 255, 218, 197, 449, 470, 19, 93, 570, 673, 525, 48, 110, 287, 3, 123, 299, 495, 412, 362, 275, 503, 587, 222, 83, 386, 58, 106, 128, 15, 573, 280, 485, 356, 10, 577, 235, 447, 389, 13, 28, 196, 189, 616, 131, 71, 253, 232, 25, 100, 226, 88, 130, 112, 440, 183, 18, 618, 194, 61, 243, 251, 557, 160, 248, 147, 576, 140, 182, 347, 142, 17, 101, 458, 98, 334, 465, 68, 173, 5, 44, 42, 63, 370, 190, 188, 534, 117, 228, 47, 33, 32, 169, 36, 288, 504, 323, 260, 65, 357, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "34", "1 -0.18", "10 -0.51", "11 -0.01", "12 0.42", "13 0.29", "14 -0.15", "15 0.29", "16 0.44", "17 0.57", "18 -0.14", "19 -0.15", "2 1.45", "20 -0.15", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.42", "29 0.15", "3 0.44", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.91", "8 -0.73", "9 -0.51" } }, { 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 { 7, 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 10 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 3 9 10 13 15 rings", "6 11 13 14 15 19 20 rings", "6 18 21 22 23 24 25 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 2 } }