PC-Compounds ::= { { id { id cid 46499854 }, 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 }, element { s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 20, 25, 12, 13, 9, 19, 18, 8, 12, 13, 11, 13, 26, 18, 29, 21, 11, 12, 14, 15, 16, 27, 17, 28, 17, 30, 31, 19, 32, 33, 21, 22, 23, 24, 34, 35, 36, 37, 25, 38, 39 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop -1, lbottom 4, right 21, rtop 23, rbottom 20, 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 }, conformers { { x { { 63775, 10, -4 }, { -247, 10, -2 }, { -21824, 10, -4 }, { 23838, 10, -4 }, { -1897, 10, -4 }, { -23084, 10, -4 }, { -41549, 10, -4 }, { -9859, 10, -4 }, { 36674, 10, -4 }, { -43757, 10, -4 }, { -49259, 10, -4 }, { -29669, 10, -4 }, { -28279, 10, -4 }, { -51537, 10, -4 }, { -62555, 10, -4 }, { -64817, 10, -4 }, { -70314, 10, -4 }, { 316, 10, -4 }, { 14426, 10, -4 }, { 60096, 10, -4 }, { 45882, 10, -4 }, { 71417, 10, -4 }, { 42855, 10, -4 }, { 83267, 10, -4 }, { 80554, 10, -4 }, { -4593, 10, -3 }, { -47467, 10, -4 }, { -66967, 10, -4 }, { -8276, 10, -4 }, { -70892, 10, -4 }, { -80654, 10, -4 }, { 16244, 10, -4 }, { 15178, 10, -4 }, { 71406, 10, -4 }, { 50523, 10, -4 }, { 33281, 10, -4 }, { 42667, 10, -4 }, { 93274, 10, -4 }, { 87621, 10, -4 } }, y { { -1399, 10, -4 }, { 17561, 10, -4 }, { -27865, 10, -4 }, { -245, 10, -4 }, { -214, 10, -4 }, { -5165, 10, -4 }, { -16821, 10, -4 }, { -5316, 10, -4 }, { -76, 10, -3 }, { 6859, 10, -4 }, { -5109, 10, -4 }, { 7119, 10, -4 }, { -17369, 10, -4 }, { 18471, 10, -4 }, { -5514, 10, -4 }, { 18036, 10, -4 }, { 6074, 10, -4 }, { -2746, 10, -4 }, { -3172, 10, -4 }, { 1989, 10, -4 }, { 1846, 10, -4 }, { 456, 10, -3 }, { 4873, 10, -4 }, { 3737, 10, -4 }, { 57, 10, -3 }, { -25321, 10, -4 }, { 27895, 10, -4 }, { -14763, 10, -4 }, { -7426, 10, -4 }, { 27037, 10, -4 }, { 5784, 10, -4 }, { -13202, 10, -4 }, { 421, 10, -3 }, { 6981, 10, -4 }, { 591, 10, -4 }, { 724, 10, -4 }, { 15723, 10, -4 }, { 5397, 10, -4 }, { -678, 10, -4 } }, z { { -14184, 10, -4 }, { -10801, 10, -4 }, { -67, 10, -3 }, { 343, 10, -3 }, { 10727, 10, -4 }, { -5776, 10, -4 }, { 2836, 10, -4 }, { -9903, 10, -4 }, { -2194, 10, -4 }, { -2206, 10, -4 }, { 2417, 10, -4 }, { -669, 10, -3 }, { -1191, 10, -4 }, { -2575, 10, -4 }, { 6684, 10, -4 }, { 1694, 10, -4 }, { 6312, 10, -4 }, { -1125, 10, -4 }, { -67, 10, -2 }, { 2193, 10, -4 }, { 6605, 10, -4 }, { 9611, 10, -4 }, { 21148, 10, -4 }, { 1743, 10, -4 }, { -11385, 10, -4 }, { 6269, 10, -4 }, { -6132, 10, -4 }, { 10306, 10, -4 }, { -19705, 10, -4 }, { 142, 10, -3 }, { 9625, 10, -4 }, { -10726, 10, -4 }, { -14766, 10, -4 }, { 20158, 10, -4 }, { 27658, 10, -4 }, { 24375, 10, -4 }, { 22529, 10, -4 }, { 5517, 10, -4 }, { -19468, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5880E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 546439, 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 { 45699, 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 { "10 15 18186802457088373497", "10165383 225 18272371950279566235", "10299344 5 17530965787433591578", "10411042 1 17977666739215994531", "10638233 991 16878230839917411700", "106641 1 15647060369173056712", "11315181 36 17676489458663432989", "11524674 6 17704352190553575183", "12236239 1 17312819364546521596", "12516196 113 12179843901159312310", "13073987 5 14418401158250213852", "13533116 47 17917147183311673382", "13914758 101 14548744984351905706", "14251764 18 17458063768170138936", "14251764 46 18202847651451965436", "14849402 71 17241337987822423164", "14856354 85 17968098659189876415", "14933364 13 18411138048219002268", "15183329 4 18113611305417413190", "15419008 47 18059853957116915056", "15461852 350 18201994456937055053", "15510794 2 17988926683039387782", "15716309 27 16298103181358236232", "15927050 60 18342736321264125831", "17093844 174 18059853995333166019", "19377110 9 16950557766684872920", "21033648 29 17917131902038872584", "21150785 3 11384113046728665152", "21365058 27 17458346338047630290", "21792961 116 17917998235686877706", "220451 1 17822003221055686826", "22224240 67 15140682488514634344", "23198884 109 14476957887686647353", "23522609 53 17386588906821497972", "23559900 14 17988920102621631778", "2838139 119 15985107410056375817", "28498 318 17132120122391271822", "3545911 37 18343019986804648566", "4073 2 18259708921643763650", "4325135 7 17748828518360123964", "5265222 85 18266746968698085518", "5758199 1 17458063772776271592", "59682541 35 13262688049434296372", "59755656 215 18130791131783778014", "59755656 520 16415476064945748919", "7226269 152 18201719540038028817" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47494, 10, -2 }, { 2521, 10, -2 }, { 158, 10, -2 }, { 121, 10, -2 }, { 291, 10, -1 }, { 48, 10, -2 }, { -21, 10, -2 }, { -639, 10, -2 }, { -89, 10, -2 }, { -334, 10, -2 }, { 8, 10, -2 }, { 177, 10, -2 }, { -18, 10, -2 }, { 1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1007942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2649, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 120, 9, 21, 70, 155, 110, 154, 92, 141, 101, 91, 43, 71, 57, 34, 126, 142, 149, 94, 128, 12, 95, 129, 132, 40, 3, 100, 114, 137, 81, 138, 152, 25, 45, 37, 124, 62, 135, 51, 13, 83, 59, 56, 73, 144, 33, 139, 38, 98, 72, 122, 111, 151, 23, 146, 41, 19, 46, 147, 97, 82, 30, 131, 69, 66, 93, 159, 88, 2, 125, 99, 103, 130, 96, 148, 6, 157, 78, 22, 85, 117, 15, 32, 109, 87, 17, 77, 140, 14, 106, 18, 74, 153, 11, 90, 58, 48, 76, 158, 80, 36, 39, 150, 75, 24, 42, 10, 86, 115, 61, 29, 121, 7, 27, 52, 63, 50, 136, 105, 145, 156, 143, 116, 55, 123, 8, 79, 127, 64, 53, 65, 31, 112, 102, 104, 20, 118, 47, 35, 119, 5, 113, 60, 16, 133, 26, 44, 89, 108, 68, 107, 134, 4, 49, 54, 67, 84 } } } } }, 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 -0.08", "10 0.09", "11 0.12", "12 0.54", "13 0.69", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.34", "2 -0.57", "20 -0.05", "21 0.47", "22 -0.15", "23 0.06", "24 -0.15", "25 -0.11", "26 0.37", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "38 0.15", "39 0.15", "4 -0.22", "5 -0.57", "6 -0.12", "7 -0.55", "8 -0.43", "9 -0.51" } }, { 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 { 6, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 20 22 24 25 rings", "6 10 11 14 15 16 17 rings", "6 6 7 10 11 12 13 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 10 } } }