PC-Compounds ::= { { id { id cid 3644439 }, 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 }, element { s, f, f, f, o, 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, 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, 3, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 21, 21, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 18, 20, 23, 23, 23, 22, 28, 24, 27, 22, 24, 25, 26, 32, 20, 21, 41, 21, 25, 42, 14, 18, 19, 15, 33, 34, 16, 35, 36, 17, 37, 38, 18, 39, 40, 20, 22, 23, 24, 26, 29, 30, 43, 44, 45, 46, 47, 31, 48, 49, 50, 51, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 21, above 11, top 12, bottom 23, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { 8472, 10, -4 }, { -31245, 10, -4 }, { -12036, 10, -4 }, { -19887, 10, -4 }, { 42977, 10, -4 }, { -1838, 10, -3 }, { 22711, 10, -4 }, { -5427, 10, -4 }, { -1774, 10, -3 }, { -34153, 10, -4 }, { 1865, 10, -4 }, { -19517, 10, -4 }, { 31843, 10, -4 }, { 4611, 10, -3 }, { 49638, 10, -4 }, { 44289, 10, -4 }, { 28972, 10, -4 }, { 24273, 10, -4 }, { 24388, 10, -4 }, { 1154, 10, -3 }, { -11805, 10, -4 }, { 29436, 10, -4 }, { -18759, 10, -4 }, { -11202, 10, -4 }, { -21949, 10, -4 }, { -30083, 10, -4 }, { -18987, 10, -4 }, { 4912, 10, -3 }, { -34183, 10, -4 }, { -27264, 10, -4 }, { -41668, 10, -4 }, { -4135, 10, -3 }, { 48144, 10, -4 }, { 52638, 10, -4 }, { 45369, 10, -4 }, { 60513, 10, -4 }, { 47358, 10, -4 }, { 48774, 10, -4 }, { 25767, 10, -4 }, { 24508, 10, -4 }, { 4077, 10, -4 }, { -23429, 10, -4 }, { -23603, 10, -4 }, { -8849, 10, -4 }, { 59784, 10, -4 }, { 44776, 10, -4 }, { 47941, 10, -4 }, { -32228, 10, -4 }, { -27939, 10, -4 }, { -22867, 10, -4 }, { -37379, 10, -4 }, { -46667, 10, -4 }, { -45521, 10, -4 } }, y { { 10532, 10, -4 }, { -26257, 10, -4 }, { -36358, 10, -4 }, { -26177, 10, -4 }, { -15132, 10, -4 }, { -2486, 10, -4 }, { -19941, 10, -4 }, { -21453, 10, -4 }, { -4431, 10, -4 }, { 20836, 10, -4 }, { -12302, 10, -4 }, { -814, 10, -4 }, { 8384, 10, -4 }, { 1152, 10, -3 }, { 26114, 10, -4 }, { 30274, 10, -4 }, { 29228, 10, -4 }, { 1644, 10, -3 }, { -2935, 10, -4 }, { -2996, 10, -4 }, { -12388, 10, -4 }, { -13304, 10, -4 }, { -25394, 10, -4 }, { -12695, 10, -4 }, { 2363, 10, -4 }, { 14404, 10, -4 }, { -2324, 10, -4 }, { -252, 10, -2 }, { 20128, 10, -4 }, { 9544, 10, -4 }, { 31415, 10, -4 }, { 31405, 10, -4 }, { 9783, 10, -4 }, { 4914, 10, -4 }, { 32736, 10, -4 }, { 27414, 10, -4 }, { 40546, 10, -4 }, { 23827, 10, -4 }, { 2996, 10, -3 }, { 37647, 10, -4 }, { -20101, 10, -4 }, { 5329, 10, -4 }, { -116, 10, -2 }, { -1502, 10, -4 }, { -25455, 10, -4 }, { -34995, 10, -4 }, { -2273, 10, -3 }, { 16879, 10, -4 }, { 9977, 10, -4 }, { 18886, 10, -4 }, { 896, 10, -3 }, { 38653, 10, -4 }, { 37873, 10, -4 } }, z { { 10792, 10, -4 }, { 4576, 10, -4 }, { 3555, 10, -4 }, { -14036, 10, -4 }, { -11343, 10, -4 }, { 24529, 10, -4 }, { -20941, 10, -4 }, { 25373, 10, -4 }, { -23809, 10, -4 }, { -5623, 10, -4 }, { -1542, 10, -4 }, { -1089, 10, -4 }, { 229, 10, -4 }, { -3066, 10, -4 }, { 208, 10, -4 }, { 13989, 10, -4 }, { 14718, 10, -4 }, { 8523, 10, -4 }, { -4239, 10, -4 }, { 749, 10, -4 }, { 3668, 10, -4 }, { -12928, 10, -4 }, { -576, 10, -4 }, { 19009, 10, -4 }, { -14446, 10, -4 }, { -16623, 10, -4 }, { 38824, 10, -4 }, { -1947, 10, -3 }, { -28086, 10, -4 }, { 43275, 10, -4 }, { -23975, 10, -4 }, { -10224, 10, -4 }, { -13691, 10, -4 }, { 2771, 10, -4 }, { -7436, 10, -4 }, { -14, 10, -3 }, { 16258, 10, -4 }, { 21658, 10, -4 }, { 25173, 10, -4 }, { 9282, 10, -4 }, { -77, 10, -2 }, { 6001, 10, -4 }, { 42386, 10, -4 }, { 429, 10, -2 }, { -17079, 10, -4 }, { -17265, 10, -4 }, { -30061, 10, -4 }, { -38203, 10, -4 }, { 5418, 10, -3 }, { 39625, 10, -4 }, { 3912, 10, -3 }, { -30249, 10, -4 }, { -2644, 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 "00379C1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550619, 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 { 50831, 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 { "10165383 225 17898580769629199917", "10721379 63 14330554732035963985", "11070050 100 17026005013422450105", "11135926 11 18128840615868606044", "11578080 2 18334586745816044300", "11720765 8 17698702737281585004", "12160290 23 16805603715529911379", "12549972 3 18040439850271183530", "12788726 201 17605825048467665985", "13135754 10 16661233401995970913", "13944108 23 17182768879636809853", "14251757 17 18341604910934295013", "14468879 13 18268412680830749140", "14713325 29 18194387025503792565", "15219462 58 17460296979455506488", "16114785 44 18040719212029136385", "18603816 31 14904828267932972300", "21033650 10 17822013137976657588", "21756936 100 16371021654509583454", "21792965 158 17415523654439126808", "23419403 2 16963275624536995347", "23557571 272 18042963375042965550", "23559900 14 18271518703281198086", "3380486 77 17981311297347740762", "345986 75 15287637817935284313", "376196 1 17824810149576668501", "460360 51 18410856569005139040", "469060 322 17750802228190601361", "508180 173 17909262490807605840", "5252454 2 17751070311047807157", "7399639 24 17909538803111748788", "9981440 41 18116130320647497920" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5954, 10, -1 }, { 925, 10, -2 }, { 418, 10, -2 }, { 362, 10, -2 }, { 646, 10, -2 }, { 8, 10, -2 }, { 356, 10, -2 }, { 648, 10, -2 }, { -441, 10, -2 }, { -34, 10, -2 }, { -98, 10, -2 }, { -411, 10, -2 }, { 3, 10, -1 }, { 492, 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 { 1264676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3337, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 84, 116, 49, 60, 50, 83, 67, 61, 110, 70, 115, 35, 109, 98, 99, 38, 3, 94, 6, 89, 79, 106, 90, 66, 113, 43, 81, 32, 57, 108, 78, 77, 48, 12, 10, 7, 28, 114, 86, 52, 111, 68, 13, 58, 22, 31, 17, 100, 19, 95, 93, 74, 72, 46, 45, 42, 107, 39, 62, 105, 41, 8, 4, 51, 101, 23, 102, 75, 11, 40, 26, 54, 64, 5, 112, 20, 14, 16, 91, 33, 9, 29, 21, 30, 104, 18, 37, 59, 103, 55, 97, 53, 25, 80, 92, 15, 85, 44, 76, 24, 36, 56, 73, 96, 63, 82, 71, 117, 2, 87, 69, 34, 27, 65, 88, 47 } } } } }, 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 -0.28", "11 -0.85", "12 -0.73", "13 -0.18", "14 0.18", "17 0.18", "18 -0.14", "19 -0.09", "2 -0.34", "20 0.12", "21 0.73", "22 0.81", "23 1.02", "24 0.66", "25 0.71", "26 0.05", "27 0.28", "28 0.28", "29 -0.15", "3 -0.34", "31 -0.15", "32 -0.01", "4 -0.34", "41 0.4", "42 0.37", "48 0.15", "5 -0.43", "52 0.15", "53 0.15", "6 -0.43", "7 -0.57", "8 -0.57", "9 -0.57" } }, { 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 { 118, 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 10 acceptor", "1 11 cation", "1 11 donor", "1 12 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 13 18 19 20 rings", "5 10 26 29 31 32 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }