PC-Compounds ::= { { id { id cid 53609577 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 22, 25, 7, 9, 12, 10, 11, 13, 12, 14, 36, 12, 15, 8, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 16, 15, 17, 18, 21, 37, 19, 38, 20, 39, 20, 40, 41, 22, 42, 23, 24, 43, 25, 44, 45 }, order { 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, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { planar { left 16, ltop 13, lbottom 37, right 21, rtop 42, rbottom 22, parity opposite, 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 }, conformers { { x { { 18167, 10, -4 }, { 40311, 10, -4 }, { -24296, 10, -4 }, { 2722, 10, -4 }, { -20325, 10, -4 }, { -29145, 10, -4 }, { -28873, 10, -4 }, { -17482, 10, -4 }, { -16495, 10, -4 }, { -5629, 10, -4 }, { -1479, 10, -4 }, { -24841, 10, -4 }, { 1437, 10, -3 }, { -21813, 10, -4 }, { -27336, 10, -4 }, { 22767, 10, -4 }, { -18892, 10, -4 }, { -3018, 10, -3 }, { -21785, 10, -4 }, { -27329, 10, -4 }, { 29912, 10, -4 }, { 38803, 10, -4 }, { 46532, 10, -4 }, { 53219, 10, -4 }, { 49099, 10, -4 }, { -33106, 10, -4 }, { -3703, 10, -3 }, { -2146, 10, -3 }, { -1408, 10, -3 }, { -19456, 10, -4 }, { -18743, 10, -4 }, { -8838, 10, -4 }, { 503, 10, -4 }, { 1874, 10, -4 }, { 3922, 10, -4 }, { -16556, 10, -4 }, { 23238, 10, -4 }, { -14589, 10, -4 }, { -34487, 10, -4 }, { -19675, 10, -4 }, { -29467, 10, -4 }, { 29327, 10, -4 }, { 47307, 10, -4 }, { 60171, 10, -4 }, { 51368, 10, -4 } }, y { { -28678, 10, -4 }, { 9228, 10, -4 }, { -16455, 10, -4 }, { -27023, 10, -4 }, { 6302, 10, -4 }, { 2569, 10, -4 }, { -27126, 10, -4 }, { -32261, 10, -4 }, { -21047, 10, -4 }, { -37717, 10, -4 }, { -20743, 10, -4 }, { -299, 10, -3 }, { -23482, 10, -4 }, { 18682, 10, -4 }, { 16086, 10, -4 }, { -12809, 10, -4 }, { 31537, 10, -4 }, { 26833, 10, -4 }, { 42115, 10, -4 }, { 39826, 10, -4 }, { -509, 10, -3 }, { 5853, 10, -4 }, { 13943, 10, -4 }, { 22861, 10, -4 }, { 19586, 10, -4 }, { -35384, 10, -4 }, { -23478, 10, -4 }, { -40315, 10, -4 }, { -24298, 10, -4 }, { -31275, 10, -4 }, { -15158, 10, -4 }, { -44404, 10, -4 }, { -43798, 10, -4 }, { -10335, 10, -4 }, { -25913, 10, -4 }, { 4611, 10, -4 }, { -11567, 10, -4 }, { 33287, 10, -4 }, { 25159, 10, -4 }, { 52309, 10, -4 }, { 48252, 10, -4 }, { -6576, 10, -4 }, { 13536, 10, -4 }, { 30697, 10, -4 }, { 23457, 10, -4 } }, z { { -1499, 10, -3 }, { 10429, 10, -4 }, { 6531, 10, -4 }, { 2422, 10, -4 }, { 11884, 10, -4 }, { -8173, 10, -4 }, { -2427, 10, -4 }, { -11254, 10, -4 }, { 18097, 10, -4 }, { -3225, 10, -4 }, { 15108, 10, -4 }, { 2931, 10, -4 }, { -4484, 10, -4 }, { 6179, 10, -4 }, { -6333, 10, -4 }, { 1348, 10, -4 }, { 10751, 10, -4 }, { -14928, 10, -4 }, { 2067, 10, -4 }, { -10548, 10, -4 }, { -6937, 10, -4 }, { -2648, 10, -4 }, { -10651, 10, -4 }, { -1929, 10, -4 }, { 1078, 10, -3 }, { 3424, 10, -4 }, { -879, 10, -3 }, { -17545, 10, -4 }, { -17988, 10, -4 }, { 2076, 10, -3 }, { 27067, 10, -4 }, { 4838, 10, -4 }, { -9975, 10, -4 }, { 15206, 10, -4 }, { 23126, 10, -4 }, { 21103, 10, -4 }, { 12096, 10, -4 }, { 20546, 10, -4 }, { -24748, 10, -4 }, { 5205, 10, -4 }, { -17075, 10, -4 }, { -17696, 10, -4 }, { -21426, 10, -4 }, { -4574, 10, -4 }, { 20605, 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 "0332046900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 524063, 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 { 40704, 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 { "100830 39 18339078324331560888", "10256941 240 18119779531132139084", "10439779 11 17616800051455666842", "10670039 82 18192449661010856076", "10871710 139 18338237196970590911", "10937287 8 18266454317509348677", "11059048 146 18197514934638759208", "11135609 187 18337942390927778693", "11221954 11 18337399214443832730", "11370993 70 18336823074762071788", "11595378 159 18190447458731327586", "12107183 9 18117540857349856154", "12156800 1 16162647854284400263", "12788726 201 18189603003066407563", "13561361 72 17622147389183483984", "13944108 23 16676414045709275404", "14081887 123 18339922731353310196", "14251764 38 18409727323123756290", "14468879 13 18188216390239710785", "15322535 138 18338509751590566484", "15961568 22 17547568640736752096", "16992787 43 18411131434439125333", "1768 85 17906466428638805577", "19930381 70 17905327330117893077", "20398071 114 18338797814930980160", "20567600 299 17328859898791937580", "20621476 13 17471573226701162132", "21095088 737 18341603819896330381", "21860390 5 17405703679830249438", "22749437 52 18336544911273575180", "22956985 138 15807227667148428290", "238 59 17834679292610972683", "25019877 29 16555401151310384086", "3117164 225 18263627508450066954", "469060 322 18048336709758679035", "474 4 17400920796234228571", "5252454 2 18194711209862141332", "550186 7 18199482132976199188", "5939293 188 17326892872611113395", "9981440 41 18337100190188468770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48283, 10, -2 }, { 874, 10, -2 }, { 617, 10, -2 }, { 144, 10, -2 }, { 1448, 10, -2 }, { 111, 10, -2 }, { 17, 10, -2 }, { 802, 10, -2 }, { -71, 10, -2 }, { -494, 10, -2 }, { -92, 10, -2 }, { -3, 10, -1 }, { -1, 10, -1 }, { 105, 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 { 1047064, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2601, 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 { 1, 167, 50, 74, 81, 183, 8, 124, 62, 22, 71, 117, 152, 23, 35, 147, 21, 187, 75, 43, 98, 194, 121, 106, 38, 172, 205, 95, 111, 160, 39, 105, 110, 80, 148, 97, 136, 118, 203, 30, 29, 173, 6, 202, 93, 76, 133, 107, 119, 151, 18, 191, 113, 208, 88, 7, 164, 197, 131, 68, 14, 159, 19, 83, 61, 142, 155, 211, 126, 104, 109, 178, 177, 157, 9, 209, 101, 182, 48, 37, 72, 31, 161, 200, 108, 206, 188, 55, 3, 28, 17, 94, 25, 42, 54, 162, 49, 135, 64, 65, 40, 56, 123, 96, 184, 92, 140, 122, 60, 51, 201, 181, 120, 207, 156, 192, 86, 58, 171, 59, 63, 77, 57, 190, 26, 20, 32, 125, 163, 87, 166, 185, 168, 189, 138, 90, 27, 170, 44, 158, 115, 102, 195, 137, 128, 11, 153, 100, 79, 53, 33, 129, 52, 24, 174, 10, 82, 4, 150, 12, 112, 67, 66, 144, 139, 127, 84, 41, 169, 46, 47, 180, 176, 179, 70, 130, 146, 145, 78, 5, 196, 143, 13, 36, 15, 114, 45, 69, 91, 99, 2, 198, 193, 186, 132, 165, 89, 175, 154, 141, 199, 103, 116, 210, 134, 73, 85, 149, 204, 16, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.3", "11 0.3", "12 0.27", "13 0.62", "14 -0.15", "15 0.23", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.11", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.82", "36 0.27", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 0.03", "6 -0.57", "7 0.37", "9 0.37" } }, { 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 { 54, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "4 3 5 6 12 cation", "5 2 22 23 24 25 rings", "5 5 6 12 14 15 rings", "6 14 15 17 18 19 20 rings", "7 3 4 7 8 9 10 11 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }