PC-Compounds ::= { { id { id cid 25796885 }, 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 21, bottom 14, below 34, parity counterclockwise, 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 { { -60041, 10, -4 }, { 19574, 10, -4 }, { -29479, 10, -4 }, { 17116, 10, -4 }, { -26219, 10, -4 }, { -47285, 10, -4 }, { 57499, 10, -4 }, { -54203, 10, -4 }, { -69381, 10, -4 }, { -66829, 10, -4 }, { -8091, 10, -4 }, { 2234, 10, -4 }, { 16792, 10, -4 }, { 21231, 10, -4 }, { -20556, 10, -4 }, { -4232, 10, -4 }, { -2225, 10, -4 }, { -14472, 10, -4 }, { 11624, 10, -4 }, { 36579, 10, -4 }, { 2008, 10, -3 }, { -11774, 10, -4 }, { 34949, 10, -4 }, { 39869, 10, -4 }, { -28789, 10, -4 }, { -24231, 10, -4 }, { 45218, 10, -4 }, { 40576, 10, -4 }, { 46534, 10, -4 }, { -40304, 10, -4 }, { 47231, 10, -4 }, { 51005, 10, -4 }, { 3122, 10, -4 }, { 22801, 10, -4 }, { 2852, 10, -4 }, { -9331, 10, -4 }, { -9034, 10, -4 }, { -173, 10, -3 }, { -9213, 10, -4 }, { 10246, 10, -4 }, { 14148, 10, -4 }, { 17728, 10, -4 }, { -15726, 10, -4 }, { -19206, 10, -4 }, { -3069, 10, -4 }, { 36512, 10, -4 }, { 40855, 10, -4 }, { -28918, 10, -4 }, { -18979, 10, -4 }, { -32143, 10, -4 }, { 43621, 10, -4 }, { 43112, 10, -4 }, { 55932, 10, -4 }, { -36436, 10, -4 }, { 38012, 10, -4 }, { 10939, 10, -4 }, { 48788, 10, -4 }, { -36438, 10, -4 }, { -47324, 10, -4 }, { 49999, 10, -4 }, { -59976, 10, -4 }, { -78294, 10, -4 } }, y { { 19626, 10, -4 }, { -4051, 10, -4 }, { -20003, 10, -4 }, { 17239, 10, -4 }, { 115, 10, -4 }, { 12077, 10, -4 }, { 29017, 10, -4 }, { 25675, 10, -4 }, { 7388, 10, -4 }, { 29547, 10, -4 }, { -7841, 10, -4 }, { -19637, 10, -4 }, { -16117, 10, -4 }, { -2626, 10, -4 }, { -13729, 10, -4 }, { -31004, 10, -4 }, { 4452, 10, -4 }, { -24084, 10, -4 }, { 8927, 10, -4 }, { 34, 10, -4 }, { -1645, 10, -3 }, { -3821, 10, -4 }, { -13791, 10, -4 }, { -1273, 10, -4 }, { -3331, 10, -4 }, { -34068, 10, -4 }, { -10184, 10, -4 }, { 13573, 10, -4 }, { 8131, 10, -4 }, { 2574, 10, -4 }, { 22957, 10, -4 }, { 20679, 10, -4 }, { -23384, 10, -4 }, { -24111, 10, -4 }, { -37161, 10, -4 }, { -37829, 10, -4 }, { 13028, 10, -4 }, { 2677, 10, -4 }, { -19051, 10, -4 }, { 15355, 10, -4 }, { -9162, 10, -4 }, { -26237, 10, -4 }, { -12282, 10, -4 }, { 4187, 10, -4 }, { -181, 10, -4 }, { -13237, 10, -4 }, { -2235, 10, -3 }, { -40466, 10, -4 }, { -40653, 10, -4 }, { -28926, 10, -4 }, { -20523, 10, -4 }, { -9779, 10, -4 }, { -8143, 10, -4 }, { -24603, 10, -4 }, { 15625, 10, -4 }, { 24603, 10, -4 }, { 6972, 10, -4 }, { 747, 10, -3 }, { -5338, 10, -4 }, { 32377, 10, -4 }, { 31399, 10, -4 }, { 9369, 10, -4 } }, z { { -482, 10, -4 }, { 22958, 10, -4 }, { 9077, 10, -4 }, { -5045, 10, -4 }, { -18674, 10, -4 }, { -7056, 10, -4 }, { -14421, 10, -4 }, { 13333, 10, -4 }, { 4469, 10, -4 }, { -9467, 10, -4 }, { 7436, 10, -4 }, { 74, 10, -2 }, { 3108, 10, -4 }, { 933, 10, -3 }, { -91, 10, -4 }, { -702, 10, -4 }, { 256, 10, -4 }, { -9678, 10, -4 }, { 5147, 10, -4 }, { 7083, 10, -4 }, { -11966, 10, -4 }, { 21898, 10, -4 }, { -14618, 10, -4 }, { -7761, 10, -4 }, { -7149, 10, -4 }, { -15799, 10, -4 }, { 1493, 10, -3 }, { 12716, 10, -4 }, { -14647, 10, -4 }, { 709, 10, -4 }, { 5902, 10, -4 }, { -8196, 10, -4 }, { 17709, 10, -4 }, { 7654, 10, -4 }, { -629, 10, -3 }, { 6237, 10, -4 }, { 1217, 10, -4 }, { -10545, 10, -4 }, { -17891, 10, -4 }, { 13933, 10, -4 }, { -17546, 10, -4 }, { -16256, 10, -4 }, { 27623, 10, -4 }, { 22123, 10, -4 }, { 27429, 10, -4 }, { -25463, 10, -4 }, { -11139, 10, -4 }, { -8254, 10, -4 }, { -22805, 10, -4 }, { -21341, 10, -4 }, { 11734, 10, -4 }, { 25687, 10, -4 }, { 13653, 10, -4 }, { 4096, 10, -4 }, { 2309, 10, -3 }, { -6518, 10, -4 }, { -25195, 10, -4 }, { 9648, 10, -4 }, { 3428, 10, -4 }, { 10487, 10, -4 }, { 18822, 10, -4 }, { 8051, 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 "0189A11500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756125, 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 { 7126, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18129386067634561456", "10675989 125 18270965631040557200", "11578080 2 18411147951907380158", "117089 54 7997154386134733168", "11796584 16 14117503342852313077", "1200032 147 18187661201782556508", "12422481 6 17458623368022871701", "12623949 98 13046223806122872449", "12788726 201 17988645138441257065", "12895836 83 18411701019299022573", "12895837 130 18117569637182096396", "13224815 77 17531801493527566414", "13540713 5 18264745775282756435", "13726171 33 18265626544489482056", "13782708 43 12829477117552013784", "13944108 23 17837495146454569849", "14294032 229 18271812380349933547", "14790565 3 18341334384045759609", "15163728 17 18335704974679089862", "15183329 4 15626221282890680489", "15188451 53 10015591570921894548", "15238133 3 17749112162305861938", "15324884 4 16628263575412291162", "1601671 61 18335981961409532297", "18222031 100 12103846769543128520", "19377110 9 15864356890914479571", "20715895 44 18270955756762647634", "21033648 29 18338231691123120216", "22149856 69 16299245518965446193", "22393880 68 17987240109184502638", "23559900 14 18131635565504843870", "23569914 152 16841940182657959740", "249057 3 18340207397854777350", "27425 322 18041000673857226562", "2838139 119 18335690603860857725", "3388396 114 17042888460921893757", "3472631 163 18409167727012259764", "392239 28 14851892477971344141", "4058900 60 18197787609532916155", "439807 62 11239706497321435461", "463206 1 9583220757114792061", "5104073 3 17603861243390930584", "57724786 102 18113334228561053748", "59682541 52 16702019717251529525", "633830 44 17895186740744062810", "7808743 9 18337105760676414597" } }, { 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 }, { 1362, 10, -2 }, { 34, 10, -1 }, { 172, 10, -2 }, { 1281, 10, -2 }, { 32, 10, -2 }, { 24, 10, -2 }, { -145, 10, -1 }, { -247, 10, -2 }, { 209, 10, -2 }, { -1, 10, 0 }, { -88, 10, -2 }, { 12, 10, -2 }, { -8, 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 { 1298209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3416, 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, 22, 17, 16, 7, 14, 28, 25, 15, 12, 4, 24, 31, 33, 13, 32, 29, 11, 27, 10, 23, 21, 19, 26, 20, 30, 5, 18, 2, 3, 9, 6, 8 } } } } }, 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 } } }