PC-Compounds ::= { { id { id cid 70683079 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 7, 37, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 10, 30, 9, 31, 32, 33, 34, 35, 11, 36, 16, 38, 13, 14, 39, 40, 15, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, single, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 30, parity clockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 36, right 11, rtop 16, rbottom 38, parity any, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 17, rbottom 49, parity same, type planar }, planar { left 16, ltop 11, lbottom 46, right 20, rtop 19, rbottom 52, parity same, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, parity same, 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 { { 29971, 10, -4 }, { -10619, 10, -4 }, { -6356, 10, -4 }, { 3763, 10, -3 }, { 39278, 10, -4 }, { 25778, 10, -4 }, { 27151, 10, -4 }, { 26125, 10, -4 }, { 14206, 10, -4 }, { 23793, 10, -4 }, { 12044, 10, -4 }, { -34538, 10, -4 }, { -28032, 10, -4 }, { -29215, 10, -4 }, { -33409, 10, -4 }, { 9583, 10, -4 }, { -15387, 10, -4 }, { -27776, 10, -4 }, { -13981, 10, -4 }, { -2141, 10, -4 }, { -15198, 10, -4 }, { -14599, 10, -4 }, { -14309, 10, -4 }, { 36691, 10, -4 }, { 46871, 10, -4 }, { 42029, 10, -4 }, { 47989, 10, -4 }, { 16391, 10, -4 }, { 25802, 10, -4 }, { 18512, 10, -4 }, { 25968, 10, -4 }, { 35396, 10, -4 }, { 14102, 10, -4 }, { 14646, 10, -4 }, { 479, 10, -3 }, { 31801, 10, -4 }, { 2231, 10, -3 }, { 4284, 10, -4 }, { -45399, 10, -4 }, { -32893, 10, -4 }, { -17112, 10, -4 }, { -302, 10, -2 }, { -34096, 10, -4 }, { -31445, 10, -4 }, { -42382, 10, -4 }, { 17676, 10, -4 }, { -14085, 10, -4 }, { -6751, 10, -4 }, { -32264, 10, -4 }, { -14782, 10, -4 }, { -22958, 10, -4 }, { -3174, 10, -4 }, { -15503, 10, -4 }, { -14678, 10, -4 }, { -933, 10, -4 } }, y { { 8229, 10, -4 }, { 3361, 10, -4 }, { 25687, 10, -4 }, { 1462, 10, -4 }, { 5289, 10, -4 }, { 7914, 10, -4 }, { 2654, 10, -4 }, { 23199, 10, -4 }, { 29116, 10, -4 }, { -12008, 10, -4 }, { -17732, 10, -4 }, { 12081, 10, -4 }, { 18207, 10, -4 }, { 18152, 10, -4 }, { 11972, 10, -4 }, { -31909, 10, -4 }, { -5401, 10, -4 }, { 1443, 10, -4 }, { -30077, 10, -4 }, { -37673, 10, -4 }, { -19928, 10, -4 }, { -30438, 10, -4 }, { 16399, 10, -4 }, { -9434, 10, -4 }, { 4116, 10, -4 }, { 15889, 10, -4 }, { -62, 10, -4 }, { 4364, 10, -4 }, { 4451, 10, -4 }, { 8196, 10, -4 }, { 26914, 10, -4 }, { 26772, 10, -4 }, { 25946, 10, -4 }, { 4005, 10, -3 }, { 25992, 10, -4 }, { -18277, 10, -4 }, { 6465, 10, -4 }, { -11289, 10, -4 }, { 13596, 10, -4 }, { 1233, 10, -4 }, { 17464, 10, -4 }, { 2896, 10, -3 }, { 13621, 10, -4 }, { 28881, 10, -4 }, { 16346, 10, -4 }, { -38146, 10, -4 }, { -4044, 10, -4 }, { -694, 10, -4 }, { -2078, 10, -4 }, { -20061, 10, -4 }, { -35198, 10, -4 }, { -48427, 10, -4 }, { -2209, 10, -3 }, { -40344, 10, -4 }, { 2395, 10, -4 } }, z { { 23572, 10, -4 }, { 23557, 10, -4 }, { 23549, 10, -4 }, { -13082, 10, -4 }, { 1668, 10, -4 }, { -20327, 10, -4 }, { 10725, 10, -4 }, { -20119, 10, -4 }, { -27489, 10, -4 }, { 11879, 10, -4 }, { 8804, 10, -4 }, { 8516, 10, -4 }, { -3926, 10, -4 }, { 21466, 10, -4 }, { -16479, 10, -4 }, { 10239, 10, -4 }, { -17615, 10, -4 }, { -22592, 10, -4 }, { 1941, 10, -4 }, { 718, 10, -3 }, { -21379, 10, -4 }, { -1305, 10, -3 }, { 22962, 10, -4 }, { -13912, 10, -4 }, { -1837, 10, -3 }, { 2413, 10, -4 }, { 5697, 10, -4 }, { -15939, 10, -4 }, { -30738, 10, -4 }, { 6893, 10, -4 }, { -9821, 10, -4 }, { -24745, 10, -4 }, { -37966, 10, -4 }, { -2725, 10, -3 }, { -22858, 10, -4 }, { 15786, 10, -4 }, { 29299, 10, -4 }, { 4896, 10, -4 }, { 8129, 10, -4 }, { 863, 10, -3 }, { -3538, 10, -4 }, { -4268, 10, -4 }, { 30163, 10, -4 }, { 21776, 10, -4 }, { -20776, 10, -4 }, { 13938, 10, -4 }, { -6888, 10, -4 }, { -22467, 10, -4 }, { -31852, 10, -4 }, { 619, 10, -3 }, { 5672, 10, -4 }, { 8394, 10, -4 }, { -32051, 10, -4 }, { -17581, 10, -4 }, { 24733, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043689C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 159498, 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 { 40655, 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 { "11112662 9 17545379319421327713", "11244481 83 17111894411844030577", "12156800 1 16247805055504193507", "12539773 59 17907039600138897527", "12788726 201 17980502353062968807", "14251757 17 15266232310516565357", "20397935 3 17834934731395961412", "20600515 1 18052220090760572376", "35225 105 17982766187264059247", "444769 64 17676485043864281766", "469060 322 15217251588623809438", "4742675 86 16816326359225273772", "539174 4 17909816648672471415" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 63, 10, -1 }, { 44, 10, -1 }, { 339, 10, -2 }, { 223, 10, -2 }, { 325, 10, -2 }, { -63, 10, -2 }, { -389, 10, -2 }, { 42, 10, -2 }, { -38, 10, -2 }, { 91, 10, -2 }, { -104, 10, -2 }, { -204, 10, -2 }, { -26, 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 { 864088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 124, 131, 108, 48, 115, 120, 144, 90, 82, 7, 127, 67, 123, 155, 6, 55, 37, 25, 125, 15, 148, 8, 136, 89, 34, 113, 114, 14, 141, 77, 138, 128, 143, 135, 101, 110, 60, 75, 78, 47, 28, 31, 145, 95, 53, 126, 105, 98, 81, 35, 151, 21, 146, 117, 74, 11, 42, 109, 112, 38, 30, 107, 18, 54, 92, 122, 134, 13, 69, 121, 130, 68, 100, 43, 46, 33, 139, 19, 56, 83, 102, 29, 20, 17, 118, 111, 65, 44, 133, 85, 10, 76, 58, 119, 49, 150, 103, 80, 70, 158, 93, 84, 94, 72, 41, 91, 71, 24, 106, 61, 152, 149, 96, 39, 3, 157, 40, 79, 116, 129, 63, 27, 2, 45, 87, 137, 153, 142, 59, 88, 16, 99, 32, 64, 12, 140, 4, 50, 57, 97, 132, 154, 5, 22, 147, 9, 62, 66, 104, 73, 86, 51, 23, 156, 26, 52, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.68", "10 -0.29", "11 -0.15", "13 0.14", "14 0.06", "15 -0.29", "16 -0.15", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "36 0.15", "37 0.4", "38 0.15", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "7 0.42" } }, { 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 { 14, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 12 13 14 15 hydrophobe", "4 4 5 6 8 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 3, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }