PC-Compound ::= { id { id cid 50904120 }, 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 }, element { s, s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 37, 37, 37 }, aid2 { 3, 4, 9, 18, 18, 21, 17, 27, 33, 28, 33, 36, 15, 16, 17, 19, 47, 32, 36, 61, 13, 14, 17, 38, 16, 41, 42, 15, 39, 40, 45, 46, 43, 44, 20, 22, 48, 49, 23, 50, 23, 24, 25, 26, 51, 30, 31, 27, 52, 29, 53, 28, 29, 54, 32, 55, 34, 56, 35, 57, 58, 35, 59, 60, 37, 62, 63, 64 }, order { double, double, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -31723, 10, -4 }, { -2695, 10, -4 }, { -27218, 10, -4 }, { -39967, 10, -4 }, { -38372, 10, -4 }, { 17767, 10, -4 }, { 28529, 10, -4 }, { 68427, 10, -4 }, { -39341, 10, -4 }, { -34008, 10, -4 }, { 45158, 10, -4 }, { -48335, 10, -4 }, { -55188, 10, -4 }, { -40284, 10, -4 }, { -31284, 10, -4 }, { -45717, 10, -4 }, { -3973, 10, -3 }, { -17499, 10, -4 }, { -25469, 10, -4 }, { -15729, 10, -4 }, { 6134, 10, -4 }, { -11016, 10, -4 }, { -2038, 10, -4 }, { 20457, 10, -4 }, { -393, 10, -3 }, { -4737, 10, -4 }, { 9328, 10, -4 }, { 15473, 10, -4 }, { 8701, 10, -4 }, { 25888, 10, -4 }, { 28865, 10, -4 }, { 39726, 10, -4 }, { 29913, 10, -4 }, { 42704, 10, -4 }, { 48135, 10, -4 }, { 58677, 10, -4 }, { 60397, 10, -4 }, { -5612, 10, -3 }, { -34228, 10, -4 }, { -47428, 10, -4 }, { -63374, 10, -4 }, { -59816, 10, -4 }, { -51595, 10, -4 }, { -3814, 10, -3 }, { -23244, 10, -4 }, { -26802, 10, -4 }, { -36195, 10, -4 }, { -26772, 10, -4 }, { -28875, 10, -4 }, { -23787, 10, -4 }, { 1546, 10, -4 }, { -8609, 10, -4 }, { -10273, 10, -4 }, { 13584, 10, -4 }, { 1941, 10, -3 }, { 24817, 10, -4 }, { 32975, 10, -4 }, { 37755, 10, -4 }, { 49241, 10, -4 }, { 58929, 10, -4 }, { 38371, 10, -4 }, { 55093, 10, -4 }, { 56422, 10, -4 }, { 7101, 10, -3 } }, y { { 32319, 10, -4 }, { 28485, 10, -4 }, { 36759, 10, -4 }, { 40791, 10, -4 }, { -16616, 10, -4 }, { -27937, 10, -4 }, { -24479, 10, -4 }, { 4851, 10, -4 }, { 1705, 10, -3 }, { -29786, 10, -4 }, { 2684, 10, -4 }, { -10702, 10, -4 }, { 334, 10, -4 }, { -5028, 10, -4 }, { 6642, 10, -4 }, { 11749, 10, -4 }, { -19139, 10, -4 }, { 27659, 10, -4 }, { -39533, 10, -4 }, { 23419, 10, -4 }, { 23158, 10, -4 }, { -35486, 10, -4 }, { 2081, 10, -3 }, { 21701, 10, -4 }, { -33765, 10, -4 }, { -33471, 10, -4 }, { -30052, 10, -4 }, { -28079, 10, -4 }, { -2971, 10, -3 }, { 12898, 10, -4 }, { 29097, 10, -4 }, { 11488, 10, -4 }, { -24405, 10, -4 }, { 27691, 10, -4 }, { 18885, 10, -4 }, { -47, 10, -4 }, { -10234, 10, -4 }, { -17352, 10, -4 }, { -12604, 10, -4 }, { -1373, 10, -4 }, { 4428, 10, -4 }, { -3663, 10, -4 }, { 19591, 10, -4 }, { 8289, 10, -4 }, { 2997, 10, -4 }, { 10822, 10, -4 }, { -31294, 10, -4 }, { -4907, 10, -3 }, { -40955, 10, -4 }, { 22358, 10, -4 }, { 17394, 10, -4 }, { -35268, 10, -4 }, { -34854, 10, -4 }, { -28145, 10, -4 }, { 6995, 10, -4 }, { 36029, 10, -4 }, { -14373, 10, -4 }, { -31529, 10, -4 }, { 33459, 10, -4 }, { 18333, 10, -4 }, { -235, 10, -3 }, { -19439, 10, -4 }, { -6247, 10, -4 }, { -12518, 10, -4 } }, z { { 6258, 10, -4 }, { 5468, 10, -4 }, { 19268, 10, -4 }, { -2084, 10, -4 }, { -1369, 10, -3 }, { -22421, 10, -4 }, { -1138, 10, -4 }, { 951, 10, -3 }, { 7904, 10, -4 }, { 5005, 10, -4 }, { 12632, 10, -4 }, { 7201, 10, -4 }, { -875, 10, -4 }, { 18908, 10, -4 }, { 14902, 10, -4 }, { -4485, 10, -4 }, { -1746, 10, -4 }, { -3097, 10, -4 }, { -1391, 10, -4 }, { -16084, 10, -4 }, { -8202, 10, -4 }, { -956, 10, -4 }, { -1904, 10, -3 }, { -7126, 10, -4 }, { -12871, 10, -4 }, { 11461, 10, -4 }, { -11957, 10, -4 }, { 196, 10, -4 }, { 12106, 10, -4 }, { 2233, 10, -4 }, { -15444, 10, -4 }, { 3273, 10, -4 }, { -15492, 10, -4 }, { -14402, 10, -4 }, { -5046, 10, -4 }, { 15115, 10, -4 }, { 26103, 10, -4 }, { 11182, 10, -4 }, { 23983, 10, -4 }, { 26413, 10, -4 }, { 5198, 10, -4 }, { -9979, 10, -4 }, { -9363, 10, -4 }, { -11537, 10, -4 }, { 842, 10, -3 }, { 23976, 10, -4 }, { 14804, 10, -4 }, { 3845, 10, -4 }, { -1171, 10, -3 }, { -23226, 10, -4 }, { -28672, 10, -4 }, { -2254, 10, -3 }, { 20717, 10, -4 }, { 21658, 10, -4 }, { 869, 10, -3 }, { -22781, 10, -4 }, { -18674, 10, -4 }, { -18297, 10, -4 }, { -20881, 10, -4 }, { -4833, 10, -4 }, { 18309, 10, -4 }, { 23503, 10, -4 }, { 35478, 10, -4 }, { 27415, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0308BC3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822071, 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 { 66149, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10622 236 18129953260303774977", "10653451 467 17613728428786791390", "10864689 126 17762049248431760686", "10939801 23 18196374715669414288", "11513181 2 18114175363098527007", "12422481 6 18409175407057720322", "12788726 201 18193550065606811244", "12978246 48 18411415073092460883", "13122387 1 16755775214537888967", "13165053 182 6119366746172527778", "13165054 160 18121776399558209993", "14068700 675 17753337474513521055", "14117953 113 18341337759641569781", "14395042 24 18190736428901652491", "14725015 67 17545594562029691511", "15001296 14 18125718980890483185", "15264996 142 18130212822916751826", "15968369 153 18186801331569890142", "15975801 100 17632003248252616116", "18738133 556 10057368863923534272", "20764821 26 18269540779839741068", "21133410 38 18114737261543835785", "21133410 90 17459475446368291904", "238918 7 18260264136081087662", "24941158 1 16516517966845332878", "338550 245 18413105061419862116", "354706 109 18122368987967072248", "373842 8 18341049601532819978", "4403749 210 18339659888230261496", "463206 1 18194114123861897771", "5085150 59 18337685173661767097", "6176135 31 18338229470503949217", "6287921 2 18262787600965641199" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71898, 10, -2 }, { 1227, 10, -2 }, { 647, 10, -2 }, { 195, 10, -2 }, { 891, 10, -2 }, { 165, 10, -2 }, { -22, 10, -2 }, { -256, 10, -2 }, { -542, 10, -2 }, { -287, 10, -2 }, { 123, 10, -2 }, { 146, 10, -2 }, { 18, 10, -2 }, { -149, 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 { 1535332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4009, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 10, 25, 50, 120, 6, 71, 125, 110, 78, 90, 103, 74, 101, 65, 56, 123, 84, 129, 26, 115, 121, 100, 68, 4, 60, 8, 114, 3, 124, 104, 35, 93, 48, 111, 113, 98, 5, 67, 108, 102, 66, 57, 18, 30, 38, 59, 91, 7, 11, 112, 117, 106, 109, 42, 69, 43, 40, 88, 29, 79, 58, 47, 94, 61, 122, 45, 116, 23, 72, 85, 70, 73, 49, 87, 37, 27, 36, 17, 54, 83, 92, 64, 119, 13, 77, 22, 86, 97, 82, 99, 76, 14, 16, 126, 127, 52, 2, 55, 107, 128, 96, 51, 24, 21, 89, 41, 80, 34, 53, 44, 39, 75, 81, 31, 9, 105, 63, 118, 12, 28, 20, 46, 33, 19, 62, 15, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "46", "1 1.5", "10 -0.73", "11 -0.55", "12 0.06", "15 0.36", "16 0.36", "17 0.57", "18 -0.02", "19 0.44", "2 -0.08", "20 -0.15", "21 -0.01", "22 -0.14", "23 -0.15", "24 0.05", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 0.12", "33 0.56", "34 -0.15", "35 -0.15", "36 0.57", "37 0.06", "4 -0.65", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.37", "7 -0.36", "8 -0.57", "9 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 108, 10, -1 } }, { 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 { "13", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 18 20 21 23 rings", "5 6 7 27 28 33 rings", "6 22 25 26 27 28 29 rings", "6 24 30 31 32 34 35 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 37, 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 6 } }