PC-Compounds ::= { { id { id cid 60150429 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 39, 6, 40, 17, 54, 17, 6, 7, 25, 9, 26, 8, 27, 28, 29, 30, 31, 14, 32, 11, 12, 33, 34, 13, 35, 36, 17, 37, 38, 15, 41, 18, 42, 16, 43, 19, 44, 45, 22, 46, 21, 47, 21, 23, 48, 49, 50, 24, 51, 24, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 9, below 26, parity any, type tetrahedral }, planar { left 9, ltop 6, lbottom 32, right 14, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 41, right 15, rtop 16, rbottom 43, parity same, type planar }, planar { left 18, ltop 14, lbottom 46, right 22, rtop 51, rbottom 24, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 47, right 21, rtop 20, rbottom 50, parity same, type planar }, planar { left 23, ltop 20, lbottom 52, right 24, rtop 22, rbottom 53, 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 }, conformers { { x { { -65087, 10, -4 }, { -49862, 10, -4 }, { 556, 10, -4 }, { 17609, 10, -4 }, { -59656, 10, -4 }, { -46886, 10, -4 }, { -70218, 10, -4 }, { -65351, 10, -4 }, { -36689, 10, -4 }, { 36663, 10, -4 }, { 37378, 10, -4 }, { 22398, 10, -4 }, { 51378, 10, -4 }, { -24323, 10, -4 }, { 57705, 10, -4 }, { 51572, 10, -4 }, { 13676, 10, -4 }, { -14336, 10, -4 }, { 5103, 10, -3 }, { 25609, 10, -4 }, { 39656, 10, -4 }, { -1822, 10, -4 }, { 20682, 10, -4 }, { 8316, 10, -4 }, { -57122, 10, -4 }, { -4255, 10, -3 }, { -73452, 10, -4 }, { -7919, 10, -3 }, { -61356, 10, -4 }, { -57643, 10, -4 }, { -73682, 10, -4 }, { -39583, 10, -4 }, { 4234, 10, -3 }, { 41549, 10, -4 }, { 31147, 10, -4 }, { 32823, 10, -4 }, { 22676, 10, -4 }, { 17692, 10, -4 }, { -72998, 10, -4 }, { -41612, 10, -4 }, { 56668, 10, -4 }, { -21391, 10, -4 }, { 67937, 10, -4 }, { 58222, 10, -4 }, { 42008, 10, -4 }, { -1746, 10, -3 }, { 60449, 10, -4 }, { 19121, 10, -4 }, { 24665, 10, -4 }, { 40568, 10, -4 }, { 1027, 10, -4 }, { 27505, 10, -4 }, { 5609, 10, -4 }, { -5168, 10, -4 } }, y { { -9052, 10, -4 }, { 15241, 10, -4 }, { 2252, 10, -3 }, { 9447, 10, -4 }, { -4644, 10, -4 }, { 3516, 10, -4 }, { 3596, 10, -4 }, { 8286, 10, -4 }, { -4442, 10, -4 }, { 27984, 10, -4 }, { 18997, 10, -4 }, { 31787, 10, -4 }, { 15499, 10, -4 }, { -6835, 10, -4 }, { 4352, 10, -4 }, { -5999, 10, -4 }, { 19965, 10, -4 }, { -14294, 10, -4 }, { -19399, 10, -4 }, { -22038, 10, -4 }, { -26174, 10, -4 }, { -17031, 10, -4 }, { -26832, 10, -4 }, { -24451, 10, -4 }, { -13598, 10, -4 }, { 6814, 10, -4 }, { 12176, 10, -4 }, { -258, 10, -3 }, { -48, 10, -4 }, { 15995, 10, -4 }, { 12657, 10, -4 }, { -8114, 10, -4 }, { 37192, 10, -4 }, { 22907, 10, -4 }, { 10115, 10, -4 }, { 24377, 10, -4 }, { 38485, 10, -4 }, { 3718, 10, -3 }, { -14351, 10, -4 }, { 20292, 10, -4 }, { 22572, 10, -4 }, { -3052, 10, -4 }, { 2746, 10, -4 }, { -7055, 10, -4 }, { -303, 10, -3 }, { -17982, 10, -4 }, { -23896, 10, -4 }, { -26098, 10, -4 }, { -11163, 10, -4 }, { -35915, 10, -4 }, { -13209, 10, -4 }, { -32517, 10, -4 }, { -28295, 10, -4 }, { 14975, 10, -4 } }, z { { -8148, 10, -4 }, { -5969, 10, -4 }, { -8279, 10, -4 }, { -15555, 10, -4 }, { 4299, 10, -4 }, { 1575, 10, -4 }, { 11805, 10, -4 }, { 25459, 10, -4 }, { -6123, 10, -4 }, { -298, 10, -3 }, { 944, 10, -3 }, { -7076, 10, -4 }, { 13514, 10, -4 }, { -1505, 10, -4 }, { 9568, 10, -4 }, { 597, 10, -4 }, { -10708, 10, -4 }, { -8848, 10, -4 }, { 7358, 10, -4 }, { 6042, 10, -4 }, { 9617, 10, -4 }, { -4807, 10, -4 }, { -7316, 10, -4 }, { -11958, 10, -4 }, { 10109, 10, -4 }, { 11079, 10, -4 }, { 5791, 10, -4 }, { 13142, 10, -4 }, { 31322, 10, -4 }, { 24591, 10, -4 }, { 31062, 10, -4 }, { -15946, 10, -4 }, { -1139, 10, -4 }, { -11394, 10, -4 }, { 8253, 10, -4 }, { 17865, 10, -4 }, { -15739, 10, -4 }, { 1229, 10, -4 }, { -6176, 10, -4 }, { -6993, 10, -4 }, { 19844, 10, -4 }, { 8255, 10, -4 }, { 12881, 10, -4 }, { -8083, 10, -4 }, { -3718, 10, -4 }, { -18611, 10, -4 }, { 10413, 10, -4 }, { 13919, 10, -4 }, { 6675, 10, -4 }, { 144, 10, -2 }, { 498, 10, -3 }, { -13592, 10, -4 }, { -21759, 10, -4 }, { -10825, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395D29D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 26394, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45735, 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 { "10319926 262 17240486901571437753", "10688039 33 17749668485383254572", "10692045 39 18343026579358083815", "12422481 6 18335696118287934821", "12661589 4 14346945104557879417", "12717326 135 15794516831921575349", "12778500 126 17989489606537125336", "13075007 39 17749398095342614032", "13533116 47 18411418436136853888", "13899415 154 18334867078331590454", "14020679 6 17822292422225201026", "14251764 30 14201659975432277608", "14251764 75 18196936780437455976", "15420108 30 18129090281542562782", "16760501 71 18410291427970063155", "17810953 82 18341894130058455948", "20429552 37 18334572425846153900", "21298829 104 18272929470803956032", "25147074 1 18201710812970841423", "3680242 22 18341337751168121113", "394071 54 18341615880164841451", "5104073 3 18337124431965264011", "513532 50 17917439739466908598", "5951187 136 17131838719933659408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1788, 10, -2 }, { 368, 10, -2 }, { 154, 10, -2 }, { 276, 10, -1 }, { 59, 10, -2 }, { -55, 10, -2 }, { 266, 10, -2 }, { -968, 10, -2 }, { -578, 10, -2 }, { 7, 10, -1 }, { 109, 10, -2 }, { 35, 10, -2 }, { -132, 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 { 901805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2845, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 63, 129, 159, 135, 116, 39, 163, 145, 165, 16, 121, 108, 110, 33, 83, 154, 139, 52, 62, 146, 166, 9, 99, 168, 144, 136, 60, 50, 71, 101, 134, 22, 100, 102, 133, 54, 34, 161, 167, 68, 11, 98, 55, 147, 131, 106, 28, 17, 97, 32, 15, 84, 10, 162, 37, 171, 24, 113, 41, 88, 164, 19, 153, 45, 20, 42, 119, 49, 124, 36, 126, 86, 90, 4, 31, 21, 56, 118, 112, 82, 115, 51, 79, 29, 120, 140, 12, 127, 107, 30, 155, 72, 26, 77, 27, 65, 53, 40, 170, 74, 78, 137, 143, 14, 109, 157, 130, 160, 152, 75, 138, 158, 76, 125, 114, 111, 5, 93, 169, 23, 105, 70, 61, 64, 69, 8, 7, 59, 95, 104, 80, 2, 123, 128, 35, 25, 46, 18, 67, 3, 150, 57, 43, 132, 38, 141, 96, 156, 151, 122, 87, 117, 91, 103, 47, 85, 6, 94, 89, 148, 92, 48, 73, 81, 13, 66, 58, 44, 149, 142 } } } } }, 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 -0.68", "11 0.14", "12 0.06", "13 -0.29", "14 -0.15", "15 -0.29", "16 0.28", "17 0.66", "18 -0.15", "19 -0.29", "2 -0.68", "20 0.28", "21 -0.29", "22 -0.15", "23 -0.29", "24 -0.15", "3 -0.65", "32 0.15", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 0.42", "9 -0.29" } }, { 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 { 13, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 3 4 17 anion", "4 10 11 12 13 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }