PC-Compounds ::= { { id { id cid 42052077 }, 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 }, element { p, f, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 17, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 16, bottom 26, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 27, bottom 24, below 28, parity counterclockwise, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -53439, 10, -4 }, { 29981, 10, -4 }, { -28275, 10, -4 }, { 10164, 10, -4 }, { -16497, 10, -4 }, { -39593, 10, -4 }, { 37545, 10, -4 }, { -51508, 10, -4 }, { -6416, 10, -3 }, { -57142, 10, -4 }, { -6858, 10, -4 }, { 6358, 10, -4 }, { 17237, 10, -4 }, { 21334, 10, -4 }, { -16669, 10, -4 }, { 1638, 10, -4 }, { -3978, 10, -4 }, { -8569, 10, -4 }, { 936, 10, -3 }, { 298, 10, -2 }, { 299, 10, -2 }, { -124, 10, -2 }, { 42395, 10, -4 }, { 38206, 10, -4 }, { -22288, 10, -4 }, { -16687, 10, -4 }, { 39703, 10, -4 }, { 21367, 10, -4 }, { 40599, 10, -4 }, { -35351, 10, -4 }, { 23507, 10, -4 }, { 34321, 10, -4 }, { 10594, 10, -4 }, { 12955, 10, -4 }, { 9699, 10, -4 }, { -3164, 10, -4 }, { -12132, 10, -4 }, { -3557, 10, -4 }, { -3009, 10, -4 }, { 9582, 10, -4 }, { 27939, 10, -4 }, { 3208, 10, -3 }, { -14758, 10, -4 }, { -21438, 10, -4 }, { -5134, 10, -4 }, { 49107, 10, -4 }, { 48078, 10, -4 }, { -2171, 10, -3 }, { -10156, 10, -4 }, { -24287, 10, -4 }, { 46594, 10, -4 }, { 34521, 10, -4 }, { 45871, 10, -4 }, { -32434, 10, -4 }, { 1351, 10, -3 }, { 2571, 10, -4 }, { 46466, 10, -4 }, { -33979, 10, -4 }, { -43103, 10, -4 }, { 17565, 10, -4 }, { -58406, 10, -4 }, { -73654, 10, -4 } }, y { { 19543, 10, -4 }, { -13309, 10, -4 }, { -24248, 10, -4 }, { 7733, 10, -4 }, { 5467, 10, -4 }, { 13935, 10, -4 }, { 35267, 10, -4 }, { 17468, 10, -4 }, { 8106, 10, -4 }, { 3345, 10, -3 }, { -17046, 10, -4 }, { -23316, 10, -4 }, { -12616, 10, -4 }, { -4891, 10, -4 }, { -16133, 10, -4 }, { -3064, 10, -3 }, { -3353, 10, -4 }, { -21119, 10, -4 }, { -3541, 10, -4 }, { 7962, 10, -4 }, { -18521, 10, -4 }, { -26713, 10, -4 }, { -9756, 10, -4 }, { 4618, 10, -4 }, { -2453, 10, -4 }, { -27865, 10, -4 }, { 11671, 10, -4 }, { 20353, 10, -4 }, { 13317, 10, -4 }, { 925, 10, -4 }, { 29026, 10, -4 }, { 2668, 10, -3 }, { -30672, 10, -4 }, { -5291, 10, -4 }, { -33095, 10, -4 }, { -40101, 10, -4 }, { -689, 10, -4 }, { 4822, 10, -4 }, { -12887, 10, -4 }, { -12167, 10, -4 }, { -19779, 10, -4 }, { -28517, 10, -4 }, { -3656, 10, -3 }, { -22701, 10, -4 }, { -28404, 10, -4 }, { -11303, 10, -4 }, { -12842, 10, -4 }, { -36918, 10, -4 }, { -30788, 10, -4 }, { -21049, 10, -4 }, { 3446, 10, -4 }, { 14201, 10, -4 }, { 20337, 10, -4 }, { -22412, 10, -4 }, { 22966, 10, -4 }, { 7424, 10, -4 }, { 10649, 10, -4 }, { 288, 10, -4 }, { -6026, 10, -4 }, { 38032, 10, -4 }, { 20852, 10, -4 }, { 9622, 10, -4 } }, z { { 1887, 10, -4 }, { 186, 10, -2 }, { -343, 10, -3 }, { 30088, 10, -4 }, { -15222, 10, -4 }, { -4417, 10, -4 }, { -22746, 10, -4 }, { 17808, 10, -4 }, { -208, 10, -3 }, { -2369, 10, -4 }, { 7292, 10, -4 }, { 1543, 10, -4 }, { -1139, 10, -4 }, { 11778, 10, -4 }, { -5069, 10, -4 }, { -11071, 10, -4 }, { 14051, 10, -4 }, { -17239, 10, -4 }, { 21516, 10, -4 }, { 778, 10, -3 }, { -7863, 10, -4 }, { 18097, 10, -4 }, { -6152, 10, -4 }, { -4716, 10, -4 }, { -7804, 10, -4 }, { -28249, 10, -4 }, { 19078, 10, -4 }, { 5112, 10, -4 }, { -14655, 10, -4 }, { -94, 10, -3 }, { -4852, 10, -4 }, { -14616, 10, -4 }, { 8509, 10, -4 }, { -8124, 10, -4 }, { -18031, 10, -4 }, { -8261, 10, -4 }, { 20894, 10, -4 }, { 6788, 10, -4 }, { -21893, 10, -4 }, { 28271, 10, -4 }, { -18585, 10, -4 }, { -3907, 10, -4 }, { 13913, 10, -4 }, { 22811, 10, -4 }, { 26112, 10, -4 }, { -14687, 10, -4 }, { 2699, 10, -4 }, { -24685, 10, -4 }, { -36544, 10, -4 }, { -32202, 10, -4 }, { 21316, 10, -4 }, { 28384, 10, -4 }, { 16372, 10, -4 }, { 5144, 10, -4 }, { 12122, 10, -4 }, { 36154, 10, -4 }, { -23377, 10, -4 }, { 9883, 10, -4 }, { -4251, 10, -4 }, { -5874, 10, -4 }, { 23907, 10, -4 }, { -139, 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 "0281A9ED00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 844347, 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 { 71258, 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 { "10675989 125 17774721961544563776", "11578080 2 17774148154124937960", "11796584 16 9871743594821798417", "1200032 147 17969239939627866044", "12156800 1 15030148812112952570", "12422481 6 17835777734786734754", "12633257 1 17749373906376979168", "12788726 201 17979909737897353071", "13224815 77 17170939625412621926", "13617811 41 17839442721134231663", "14251757 17 14692566637478633725", "14429115 67 10375877376595775037", "14955137 171 16953354812554796146", "15163728 17 18058748947993426207", "15238133 3 18186518787694552434", "17134984 74 11382954174527599113", "17809404 112 15697712718376115742", "17921350 177 17318432216450535484", "17980427 23 18047442760357046736", "20567600 9 17916027850420180913", "20691752 17 16588578824815539364", "20775530 9 12030695165973826028", "21033650 10 18056482983277254930", "21475661 188 18261115123789546637", "21864079 5 18189614032848248660", "25222932 49 7924755878892994473", "3388396 114 17044570709127468173", "340366 18 18342457002402201742", "3797600 57 11891333149700740750", "392239 28 16587740924051974025", "439807 62 11023236838557773997", "469060 322 14274578603260118643", "474 4 18409168783980266073", "484985 159 10804054610854583732", "57527585 21 17830737912560683014", "5895379 119 18267009747434210808", "7288768 16 17024878297149807928" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60817, 10, -2 }, { 1007, 10, -2 }, { 401, 10, -2 }, { 234, 10, -2 }, { 1232, 10, -2 }, { 73, 10, -2 }, { -39, 10, -2 }, { 1041, 10, -2 }, { 126, 10, -2 }, { 129, 10, -2 }, { 181, 10, -2 }, { -108, 10, -2 }, { -18, 10, -2 }, { -167, 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 { 1295905, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3439, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 55, 38, 27, 22, 8, 39, 45, 19, 12, 14, 13, 40, 48, 51, 37, 52, 36, 25, 4, 23, 7, 17, 21, 5, 50, 46, 53, 42, 41, 16, 20, 26, 30, 15, 9, 54, 10, 47, 18, 6, 28, 44, 24, 29, 1, 3, 43, 49, 11, 33, 31, 35, 34, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.51", "10 -0.7", "14 0.34", "15 0.34", "19 0.28", "2 -0.34", "20 0.28", "23 0.14", "24 -0.28", "25 0.45", "28 -0.29", "29 -0.14", "3 -0.68", "30 0.34", "31 -0.14", "32 0.54", "4 -0.68", "5 -0.57", "54 0.4", "55 0.15", "56 0.4", "57 0.15", "6 -0.55", "60 0.15", "61 0.5", "62 0.5", "7 -0.57", "8 -0.77", "9 -0.77" } }, { 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 { 54, 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 { "14", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }