PC-Compounds ::= { { id { id cid 208923 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 20, 16, 29, 25, 31, 24, 33, 31, 8, 9, 12, 10, 11, 14, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 13, 42, 43, 15, 44, 45, 16, 17, 46, 47, 18, 19, 48, 21, 49, 21, 50, 23, 24, 51, 23, 25, 26, 52, 27, 27, 28, 30, 53, 31, 32, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -17179, 10, -4 }, { 60706, 10, -4 }, { -45363, 10, -4 }, { -14203, 10, -4 }, { -60289, 10, -4 }, { 16358, 10, -4 }, { 36461, 10, -4 }, { 25557, 10, -4 }, { 23233, 10, -4 }, { 3063, 10, -3 }, { 28215, 10, -4 }, { 11168, 10, -4 }, { 3336, 10, -4 }, { 45367, 10, -4 }, { -834, 10, -3 }, { 57468, 10, -4 }, { 4243, 10, -3 }, { 66251, 10, -4 }, { 51216, 10, -4 }, { -24096, 10, -4 }, { 63126, 10, -4 }, { -40058, 10, -4 }, { -32755, 10, -4 }, { -22593, 10, -4 }, { -3837, 10, -3 }, { -49366, 10, -4 }, { -29771, 10, -4 }, { -56288, 10, -4 }, { 6815, 10, -3 }, { -5041, 10, -3 }, { -54328, 10, -4 }, { -66537, 10, -4 }, { -19724, 10, -4 }, { 20721, 10, -4 }, { 34098, 10, -4 }, { 31709, 10, -4 }, { 16377, 10, -4 }, { 37755, 10, -4 }, { 22316, 10, -4 }, { 19613, 10, -4 }, { 33987, 10, -4 }, { 4636, 10, -4 }, { 19299, 10, -4 }, { -72, 10, -3 }, { 9587, 10, -4 }, { -4865, 10, -4 }, { -13835, 10, -4 }, { 33188, 10, -4 }, { 75542, 10, -4 }, { 48769, 10, -4 }, { 6996, 10, -3 }, { -33799, 10, -4 }, { -28718, 10, -4 }, { 69811, 10, -4 }, { 77868, 10, -4 }, { 62591, 10, -4 }, { -56188, 10, -4 }, { -55126, 10, -4 }, { -40489, 10, -4 }, { -70704, 10, -4 }, { -75129, 10, -4 }, { -6213, 10, -3 }, { -23536, 10, -4 }, { -27722, 10, -4 }, { -1178, 10, -3 } }, y { { 27746, 10, -4 }, { -989, 10, -4 }, { -16937, 10, -4 }, { 17738, 10, -4 }, { -33614, 10, -4 }, { 19354, 10, -4 }, { -915, 10, -4 }, { 17452, 10, -4 }, { 16329, 10, -4 }, { 3021, 10, -4 }, { 186, 10, -3 }, { 33026, 10, -4 }, { 35845, 10, -4 }, { -11694, 10, -4 }, { 26208, 10, -4 }, { -1169, 10, -3 }, { -22972, 10, -4 }, { -22506, 10, -4 }, { -33787, 10, -4 }, { 16695, 10, -4 }, { -33554, 10, -4 }, { -992, 10, -4 }, { 10417, 10, -4 }, { 11705, 10, -4 }, { -5675, 10, -4 }, { -8105, 10, -4 }, { 457, 10, -4 }, { -18721, 10, -4 }, { 9496, 10, -4 }, { -3002, 10, -4 }, { -23766, 10, -4 }, { -26457, 10, -4 }, { 28027, 10, -4 }, { 19194, 10, -4 }, { 24321, 10, -4 }, { 23149, 10, -4 }, { 17706, 10, -4 }, { 2201, 10, -4 }, { -3758, 10, -4 }, { -4956, 10, -4 }, { 428, 10, -4 }, { 345, 10, -2 }, { 40345, 10, -4 }, { 46011, 10, -4 }, { 36017, 10, -4 }, { 15853, 10, -4 }, { 28791, 10, -4 }, { -23645, 10, -4 }, { -224, 10, -2 }, { -42409, 10, -4 }, { -4198, 10, -3 }, { 14687, 10, -4 }, { -3529, 10, -4 }, { 17338, 10, -4 }, { 5797, 10, -4 }, { 13776, 10, -4 }, { -9507, 10, -4 }, { 6881, 10, -4 }, { -2291, 10, -4 }, { -20815, 10, -4 }, { -29096, 10, -4 }, { -35703, 10, -4 }, { 36231, 10, -4 }, { 24023, 10, -4 }, { 31894, 10, -4 } }, z { { 3413, 10, -4 }, { 13689, 10, -4 }, { -12807, 10, -4 }, { -22332, 10, -4 }, { -9021, 10, -4 }, { 213, 10, -4 }, { -777, 10, -4 }, { 11493, 10, -4 }, { -12402, 10, -4 }, { 12085, 10, -4 }, { -12607, 10, -4 }, { 75, 10, -4 }, { 12855, 10, -4 }, { -1353, 10, -4 }, { 14495, 10, -4 }, { 5891, 10, -4 }, { -9285, 10, -4 }, { 5228, 10, -4 }, { -9948, 10, -4 }, { -565, 10, -4 }, { -2692, 10, -4 }, { 4785, 10, -4 }, { 8472, 10, -4 }, { -13474, 10, -4 }, { -821, 10, -3 }, { 13791, 10, -4 }, { -1736, 10, -3 }, { 9136, 10, -4 }, { 7526, 10, -4 }, { 2795, 10, -3 }, { -4764, 10, -4 }, { 17031, 10, -4 }, { -30531, 10, -4 }, { 21141, 10, -4 }, { 10775, 10, -4 }, { -13926, 10, -4 }, { -20851, 10, -4 }, { 2035, 10, -3 }, { 14431, 10, -4 }, { -12855, 10, -4 }, { -21828, 10, -4 }, { -8608, 10, -4 }, { -854, 10, -4 }, { 1193, 10, -3 }, { 21825, 10, -4 }, { 15505, 10, -4 }, { 23621, 10, -4 }, { -14967, 10, -4 }, { 10862, 10, -4 }, { -16082, 10, -4 }, { -32, 10, -2 }, { 18415, 10, -4 }, { -27413, 10, -4 }, { 14961, 10, -4 }, { 4108, 10, -4 }, { -876, 10, -4 }, { 34551, 10, -4 }, { 28136, 10, -4 }, { 32555, 10, -4 }, { 25406, 10, -4 }, { 10762, 10, -4 }, { 20891, 10, -4 }, { -24369, 10, -4 }, { -3684, 10, -3 }, { -36973, 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 "0003301B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1348615, 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 { 50781, 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 { "10169797 241 17917152690040158534", "10928967 22 18408321064378370619", "11135609 12 18410291406690425264", "11497681 19 18338241467233251934", "11607047 141 16953979550783580393", "117089 54 18411149029860288179", "12107183 9 18129962117455098953", "12422481 6 16845018896466149948", "12655364 74 13223544928606282943", "13103583 49 17346876741311552892", "1361 87 17749112240058892275", "13782708 43 18186801383220124362", "13947930 73 18189046671668821010", "13947947 140 18336829689017424535", "13947947 63 11887391327427256670", "14114206 34 15068622626090650036", "14251764 30 18411140268427015731", "14950920 106 17346874580932518603", "15064981 113 14057004889214756106", "15320291 9 17829887633770610883", "15510800 12 18041844029551817387", "15575132 122 8502356833254353765", "15728490 83 18194972846016250978", "16110190 28 17846217726620594136", "16728300 4 17988363793247332479", "19246450 95 17986413104921331473", "19319366 153 17909832372807030276", "19438510 23 10592044656671479501", "20775530 9 18259985937905668675", "21401589 2 11743840266194043005", "2748736 6 9079113324136851762", "2838139 119 8358262539993790192", "3388396 114 16227485973570413652", "3862424 121 16589738848676152899", "437795 139 17313372418905836344", "44062 13 18115021888325428533", "445580 182 16988571182292095897", "474113 269 18130781313963553255", "4756326 101 14491325322613238846", "484985 159 18195526983018222277", "513202 73 18334303076464420905", "56633871 153 18272932752137968335", "6034566 193 8214140764007664853", "6201320 221 17481686969469459175", "6371009 1 11314294062934267510", "6431902 208 18270955740084185238", "7970288 3 18413670205648248130", "9555976 147 17203065066497245251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63982, 10, -2 }, { 1869, 10, -2 }, { 459, 10, -2 }, { 217, 10, -2 }, { 914, 10, -2 }, { 12, 10, -2 }, { 51, 10, -2 }, { 2232, 10, -2 }, { -527, 10, -2 }, { 31, 10, -2 }, { 47, 10, -2 }, { -262, 10, -2 }, { -93, 10, -2 }, { 199, 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 { 1361973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3571, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 113, 172, 40, 55, 22, 78, 134, 4, 81, 112, 146, 177, 171, 72, 185, 97, 69, 48, 37, 158, 79, 43, 60, 36, 99, 65, 15, 80, 52, 87, 82, 90, 110, 105, 148, 151, 186, 47, 170, 183, 34, 6, 144, 10, 20, 29, 98, 137, 84, 74, 140, 125, 54, 153, 187, 145, 71, 156, 61, 104, 62, 3, 179, 18, 133, 162, 11, 136, 116, 17, 138, 167, 165, 77, 50, 96, 131, 75, 26, 188, 88, 102, 27, 164, 129, 122, 95, 182, 135, 157, 86, 73, 121, 39, 127, 154, 21, 45, 44, 94, 117, 23, 93, 166, 160, 41, 109, 53, 124, 132, 42, 163, 51, 130, 101, 38, 184, 70, 176, 31, 13, 106, 119, 57, 147, 175, 25, 120, 123, 126, 91, 103, 19, 9, 174, 12, 152, 180, 141, 118, 5, 181, 66, 46, 100, 143, 149, 92, 107, 161, 89, 159, 155, 111, 1, 28, 114, 68, 24, 30, 76, 67, 64, 108, 128, 142, 63, 58, 139, 8, 59, 56, 85, 169, 35, 16, 168, 83, 32, 49, 7, 14, 150, 33, 173, 178, 115 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.36", "10 0.37", "11 0.37", "12 0.27", "14 0.1", "15 0.28", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 0.03", "23 -0.15", "24 0.08", "25 0.08", "26 -0.17", "27 -0.15", "28 -0.12", "29 0.28", "3 -0.23", "30 0.14", "31 0.71", "32 0.14", "33 0.28", "4 -0.36", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.81", "7 -0.84", "8 0.27", "9 0.27" } }, { 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 { 92, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "6 14 16 17 18 19 21 rings", "6 20 22 23 24 25 27 rings", "6 3 22 25 26 28 31 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 33, 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 1 } } }