PC-Compounds ::= { { id { id cid 71736 }, 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 }, element { cl, cl, s, s, s, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 29, 30, 32, 33, 33, 33 }, aid2 { 29, 30, 16, 21, 22, 28, 28, 32, 18, 24, 43, 23, 24, 31, 16, 18, 19, 17, 23, 38, 25, 26, 27, 15, 28, 32, 17, 34, 18, 35, 20, 24, 21, 22, 36, 37, 39, 40, 25, 41, 42, 29, 44, 30, 45, 31, 31, 33, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 3, top 11, bottom 17, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 12, top 16, bottom 18, below 35, parity clockwise, 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 }, conformers { { x { { 68652, 10, -4 }, { 21676, 10, -4 }, { 7979, 10, -4 }, { -35904, 10, -4 }, { -60773, 10, -4 }, { 2477, 10, -4 }, { -32192, 10, -4 }, { 44824, 10, -4 }, { -27058, 10, -4 }, { 44731, 10, -4 }, { -3323, 10, -4 }, { 2636, 10, -3 }, { 46865, 10, -4 }, { -59331, 10, -4 }, { -72105, 10, -4 }, { 6581, 10, -4 }, { 16814, 10, -4 }, { 4442, 10, -4 }, { -1597, 10, -3 }, { -19446, 10, -4 }, { -9469, 10, -4 }, { -33444, 10, -4 }, { 39761, 10, -4 }, { -25546, 10, -4 }, { 47401, 10, -4 }, { 56509, 10, -4 }, { 36284, 10, -4 }, { -52601, 10, -4 }, { 56469, 10, -4 }, { 34907, 10, -4 }, { 45319, 10, -4 }, { -74158, 10, -4 }, { -86729, 10, -4 }, { 4808, 10, -4 }, { 21653, 10, -4 }, { -10579, 10, -4 }, { -11491, 10, -4 }, { 23185, 10, -4 }, { -35048, 10, -4 }, { -40854, 10, -4 }, { 43391, 10, -4 }, { 5773, 10, -3 }, { -38719, 10, -4 }, { 64337, 10, -4 }, { 29023, 10, -4 }, { -94199, 10, -4 }, { -9093, 10, -3 }, { -85098, 10, -4 } }, y { { 29024, 10, -4 }, { 33712, 10, -4 }, { -1661, 10, -4 }, { 9101, 10, -4 }, { 2509, 10, -3 }, { -4099, 10, -3 }, { -35335, 10, -4 }, { -23145, 10, -4 }, { -24163, 10, -4 }, { 42861, 10, -4 }, { -2397, 10, -3 }, { -20414, 10, -4 }, { 3254, 10, -4 }, { 9634, 10, -4 }, { 14955, 10, -4 }, { -19663, 10, -4 }, { -27711, 10, -4 }, { -32945, 10, -4 }, { -19059, 10, -4 }, { -771, 10, -3 }, { 1009, 10, -4 }, { -2073, 10, -4 }, { -18737, 10, -4 }, { -26255, 10, -4 }, { -10794, 10, -4 }, { 9326, 10, -4 }, { 11343, 10, -4 }, { 14163, 10, -4 }, { 22207, 10, -4 }, { 24356, 10, -4 }, { 30965, 10, -4 }, { 23169, 10, -4 }, { 30457, 10, -4 }, { -23746, 10, -4 }, { -35742, 10, -4 }, { -748, 10, -4 }, { 11608, 10, -4 }, { -16301, 10, -4 }, { 3164, 10, -4 }, { -1013, 10, -3 }, { -12775, 10, -4 }, { -14498, 10, -4 }, { -40376, 10, -4 }, { 2515, 10, -4 }, { 6085, 10, -4 }, { 28119, 10, -4 }, { 27667, 10, -4 }, { 41282, 10, -4 } }, z { { 1414, 10, -3 }, { -14522, 10, -4 }, { 11968, 10, -4 }, { -4359, 10, -4 }, { -11627, 10, -4 }, { -12203, 10, -4 }, { 1376, 10, -4 }, { 9904, 10, -4 }, { -17907, 10, -4 }, { 2394, 10, -4 }, { 3052, 10, -4 }, { -3897, 10, -4 }, { -7577, 10, -4 }, { 8762, 10, -4 }, { 8998, 10, -4 }, { 12751, 10, -4 }, { 4442, 10, -4 }, { -3398, 10, -4 }, { 249, 10, -3 }, { 9012, 10, -4 }, { 16603, 10, -4 }, { 9541, 10, -4 }, { -383, 10, -4 }, { -6039, 10, -4 }, { -10741, 10, -4 }, { 518, 10, -4 }, { -1182, 10, -3 }, { -1443, 10, -4 }, { 4204, 10, -4 }, { -8949, 10, -4 }, { -512, 10, -4 }, { -1073, 10, -4 }, { -3703, 10, -4 }, { 22771, 10, -4 }, { 1014, 10, -3 }, { 2736, 10, -3 }, { 14749, 10, -4 }, { -12643, 10, -4 }, { 19037, 10, -4 }, { 9127, 10, -4 }, { -20762, 10, -4 }, { -10905, 10, -4 }, { -3937, 10, -4 }, { 3699, 10, -4 }, { -17932, 10, -4 }, { 3952, 10, -4 }, { -13421, 10, -4 }, { -3573, 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 "0001183800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747285, 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 { 72859, 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 { "10439779 11 18194955473764673040", "10673678 19 18340772559457691683", "10675989 125 18412263909302672472", "11135609 127 18339916022667290897", "11621639 179 18188493467633894076", "12422481 6 17749114404300104189", "12925494 130 18334016107522756267", "13617811 41 17762329619633797127", "14117953 113 18268997497169692550", "14725015 67 17897160226529040080", "18335252 114 18266462010022837118", "19053607 189 18194399120723399464", "20511986 3 18130785711408306808", "20715895 44 18411419523100670200", "21033648 29 17895199930572531362", "21049683 118 17530963587714427227", "21298829 104 18409728499829114548", "21716022 299 14906224668495174054", "22122407 14 18263374585904139713", "23522609 53 17202215006564246305", "23559900 14 17917163732263913054", "23569914 2 17171479322466468365", "249057 3 18340489954894578486", "25269216 80 16844715556649907341", "2838139 119 18261949640319953623", "3388396 114 16683722022520063500", "3711267 37 17915184517061291153", "474113 269 10881406452775982577", "5109719 28 18335150760931677233", "5951187 136 18272378529420481852", "6898599 12 18201434830946072223", "99344 41 18410008862324990349" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64016, 10, -2 }, { 1925, 10, -2 }, { 572, 10, -2 }, { 138, 10, -2 }, { 2494, 10, -2 }, { 55, 10, -2 }, { 0, 10, 0 }, { -2552, 10, -2 }, { 73, 10, -2 }, { -229, 10, -2 }, { -114, 10, -2 }, { -31, 10, -2 }, { -5, 10, -2 }, { 75, 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 { 1311801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3724, 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, 76, 225, 144, 28, 168, 121, 175, 97, 105, 99, 68, 222, 95, 118, 82, 201, 157, 186, 207, 58, 8, 219, 182, 101, 143, 178, 134, 155, 223, 139, 209, 176, 130, 138, 25, 132, 106, 192, 53, 147, 152, 38, 107, 214, 140, 98, 204, 54, 100, 216, 215, 93, 135, 104, 195, 150, 115, 46, 141, 199, 56, 220, 218, 18, 184, 208, 89, 103, 102, 88, 197, 77, 90, 189, 165, 67, 171, 154, 145, 120, 62, 117, 174, 80, 43, 128, 78, 213, 146, 48, 39, 84, 3, 37, 123, 156, 12, 35, 110, 36, 217, 116, 131, 57, 92, 129, 224, 79, 173, 40, 112, 198, 163, 7, 11, 206, 32, 149, 203, 127, 16, 114, 15, 180, 87, 136, 210, 60, 27, 170, 83, 200, 205, 202, 74, 122, 49, 113, 33, 47, 181, 159, 66, 109, 193, 30, 226, 65, 20, 151, 177, 91, 153, 185, 45, 23, 51, 179, 211, 34, 142, 55, 167, 5, 41, 119, 191, 190, 52, 187, 133, 4, 59, 183, 13, 158, 96, 63, 19, 212, 194, 221, 31, 148, 26, 160, 125, 9, 17, 42, 164, 50, 72, 69, 161, 126, 108, 166, 172, 137, 29, 124, 71, 169, 81, 73, 111, 44, 2, 24, 196, 85, 21, 61, 70, 188, 86, 64, 162, 75, 22, 94, 14, 6, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.14", "10 -0.57", "11 -0.39", "12 -0.65", "13 -0.57", "14 -0.34", "15 -0.34", "16 0.44", "17 0.28", "18 0.58", "19 0.12", "2 -0.14", "20 -0.28", "21 0.37", "22 0.37", "23 0.57", "24 0.71", "25 0.43", "26 -0.05", "27 -0.05", "28 0.43", "29 0.15", "3 -0.45", "30 0.15", "31 0.54", "32 0.2", "33 0.18", "38 0.37", "4 -0.29", "43 0.5", "44 0.15", "45 0.15", "5 -0.08", "6 -0.57", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 86, 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 { "14", "1 10 acceptor", "1 12 donor", "1 13 cation", "1 14 acceptor", "1 15 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 9 24 anion", "4 11 16 17 18 rings", "5 5 14 15 28 32 rings", "6 13 26 27 29 30 31 rings", "6 3 11 16 19 20 21 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }