PC-Compound ::= { id { id cid 23615598 }, 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 15, bottom 17, below 22, parity clockwise, 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 any, type tetrahedral }, tetrahedral { center 19, above 4, top 14, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, parity clockwise, 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 { { -58841, 10, -4 }, { 20345, 10, -4 }, { -22229, 10, -4 }, { 9395, 10, -4 }, { -422, 10, -2 }, { -52587, 10, -4 }, { 67706, 10, -4 }, { -50514, 10, -4 }, { -52956, 10, -4 }, { -73763, 10, -4 }, { -9373, 10, -4 }, { 221, 10, -3 }, { 15786, 10, -4 }, { 19316, 10, -4 }, { -21256, 10, -4 }, { -3007, 10, -4 }, { -6211, 10, -4 }, { -18315, 10, -4 }, { 7446, 10, -4 }, { 33533, 10, -4 }, { 26739, 10, -4 }, { -11309, 10, -4 }, { 40403, 10, -4 }, { 4363, 10, -3 }, { -34754, 10, -4 }, { -23014, 10, -4 }, { 33617, 10, -4 }, { 37819, 10, -4 }, { 54552, 10, -4 }, { -38611, 10, -4 }, { 48669, 10, -4 }, { 57777, 10, -4 }, { 3311, 10, -4 }, { 15136, 10, -4 }, { -962, 10, -4 }, { 1793, 10, -4 }, { -1389, 10, -3 }, { -6212, 10, -4 }, { -23053, 10, -4 }, { 6893, 10, -4 }, { 27126, 10, -4 }, { 24403, 10, -4 }, { -13938, 10, -4 }, { -19297, 10, -4 }, { -2364, 10, -4 }, { 47897, 10, -4 }, { 40602, 10, -4 }, { -21209, 10, -4 }, { -33747, 10, -4 }, { -17719, 10, -4 }, { 43729, 10, -4 }, { 27213, 10, -4 }, { 30163, 10, -4 }, { -14824, 10, -4 }, { 31898, 10, -4 }, { 2154, 10, -4 }, { 6134, 10, -3 }, { -33823, 10, -4 }, { -35434, 10, -4 }, { 51148, 10, -4 }, { -53098, 10, -4 }, { -55973, 10, -4 } }, y { { 20472, 10, -4 }, { 3221, 10, -4 }, { -9974, 10, -4 }, { 25037, 10, -4 }, { -18904, 10, -4 }, { 5562, 10, -4 }, { 15322, 10, -4 }, { 26941, 10, -4 }, { 28155, 10, -4 }, { 20958, 10, -4 }, { -7354, 10, -4 }, { -16106, 10, -4 }, { -12519, 10, -4 }, { 2456, 10, -4 }, { -14093, 10, -4 }, { -30395, 10, -4 }, { 7134, 10, -4 }, { -29306, 10, -4 }, { 11847, 10, -4 }, { 6441, 10, -4 }, { -22077, 10, -4 }, { -8264, 10, -4 }, { -18434, 10, -4 }, { -4046, 10, -4 }, { -10427, 10, -4 }, { -37946, 10, -4 }, { 6689, 10, -4 }, { 20415, 10, -4 }, { -1124, 10, -4 }, { 4181, 10, -4 }, { 23391, 10, -4 }, { 12747, 10, -4 }, { -14459, 10, -4 }, { -13799, 10, -4 }, { -34223, 10, -4 }, { -37202, 10, -4 }, { 14024, 10, -4 }, { 8353, 10, -4 }, { -33308, 10, -4 }, { 12718, 10, -4 }, { -21928, 10, -4 }, { -32377, 10, -4 }, { -18348, 10, -4 }, { -1583, 10, -4 }, { -5385, 10, -4 }, { -25236, 10, -4 }, { -20067, 10, -4 }, { -48534, 10, -4 }, { -36666, 10, -4 }, { -35545, 10, -4 }, { 8502, 10, -4 }, { 14654, 10, -4 }, { -2691, 10, -4 }, { -13743, 10, -4 }, { 28829, 10, -4 }, { 306, 10, -2 }, { -8844, 10, -4 }, { 8868, 10, -4 }, { 9194, 10, -4 }, { 33644, 10, -4 }, { 35792, 10, -4 }, { 373, 10, -2 } }, z { { 1612, 10, -4 }, { 12004, 10, -4 }, { 16921, 10, -4 }, { -505, 10, -4 }, { -6928, 10, -4 }, { 396, 10, -4 }, { 1525, 10, -3 }, { 13873, 10, -4 }, { -11344, 10, -4 }, { 3131, 10, -4 }, { -408, 10, -3 }, { 1186, 10, -4 }, { -5024, 10, -4 }, { -1749, 10, -4 }, { 334, 10, -3 }, { -406, 10, -4 }, { -149, 10, -4 }, { 1855, 10, -4 }, { -5575, 10, -4 }, { -7494, 10, -4 }, { -23, 10, -4 }, { -19471, 10, -4 }, { -5675, 10, -4 }, { -2583, 10, -4 }, { -2028, 10, -4 }, { 1352, 10, -3 }, { -22962, 10, -4 }, { -3217, 10, -4 }, { 4661, 10, -4 }, { -1064, 10, -4 }, { 3999, 10, -4 }, { 8532, 10, -4 }, { 12015, 10, -4 }, { -15879, 10, -4 }, { -10475, 10, -4 }, { 6707, 10, -4 }, { -382, 10, -3 }, { 10763, 10, -4 }, { -7207, 10, -4 }, { -16469, 10, -4 }, { 10948, 10, -4 }, { -2957, 10, -4 }, { -22806, 10, -4 }, { -22845, 10, -4 }, { -25051, 10, -4 }, { -1445, 10, -4 }, { -16509, 10, -4 }, { 11371, 10, -4 }, { 1525, 10, -3 }, { 22793, 10, -4 }, { -26835, 10, -4 }, { -26927, 10, -4 }, { -27401, 10, -4 }, { 21935, 10, -4 }, { -6714, 10, -4 }, { -3849, 10, -4 }, { 8132, 10, -4 }, { 7552, 10, -4 }, { -10234, 10, -4 }, { 6489, 10, -4 }, { 17218, 10, -4 }, { -13214, 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 "0168586E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 710203, 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 { 71184, 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 { "10366900 7 12607407710713488526", "10675989 125 18124880058103361153", "10906281 52 18041851718017660044", "11578080 2 17416945382991469600", "12107183 9 18262226725898305298", "12236239 1 17703791457188159542", "12422481 6 17386009421095968949", "12633257 1 16805602615917738582", "12788726 201 17489031461268491497", "12925494 130 18339639048610649881", "13140716 1 17905891736033040122", "13224815 77 18199475544391137478", "13583140 156 17915743282771540138", "13782708 43 12324238377715244808", "14466204 15 18410008844912960689", "14790565 3 18337677408345110589", "14950920 106 14996292422336870093", "14955137 171 12107787410522044367", "15021287 119 16805317816573323732", "15238133 3 18334582356069239364", "15788980 27 16516233176122291926", "15840311 113 18340492141306875213", "1601671 61 18408323276265065421", "16112460 7 18270404875889615121", "18608769 82 18340207505508658107", "20511986 3 18059563707363008826", "20715895 44 18411138013395007864", "21033648 144 18410003309227319141", "21033648 29 18334022683307662091", "21279426 13 18341616975275610975", "21304253 335 18409172107973769340", "21421861 104 17895461541457426002", "21859007 373 17751064826258941356", "23522609 53 17459202922879321084", "23559900 14 18411143524508540014", "23569914 152 17054452651797187580", "2838139 119 18270114609541798909", "335352 9 18337677416961555806", "34934 24 18413103983309438470", "350125 39 18336267834585754700", "3680242 22 18187077326627163170", "4073 2 18334579092073598218", "4093350 32 17346320358226035900", "4340502 62 18336829701690634557", "460360 51 18264226831721686898", "5104073 3 18260829297631599323", "6086070 43 16845280688140460552", "7226269 152 18272932717472307537", "9981440 41 18408889563856884731" } }, { 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 }, { 1432, 10, -2 }, { 37, 10, -1 }, { 131, 10, -2 }, { 595, 10, -2 }, { 106, 10, -2 }, { -26, 10, -2 }, { -127, 10, -1 }, { 317, 10, -2 }, { 359, 10, -2 }, { 78, 10, -2 }, { -46, 10, -2 }, { -9, 10, -2 }, { 7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1297007, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3431, 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 { 1, 35, 14, 39, 32, 31, 21, 9, 15, 26, 45, 20, 25, 37, 50, 41, 43, 47, 33, 48, 18, 36, 34, 27, 7, 10, 29, 11, 46, 28, 30, 44, 23, 17, 22, 6, 49, 16, 3, 40, 24, 4, 13, 42, 5, 38, 19, 12, 8, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, 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 "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 54, 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 { "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 6, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }