PC-Compounds ::= { { id { id cid 21214663 }, 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 }, element { cl, f, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 30 }, aid2 { 24, 27, 14, 15, 11, 29, 44, 29, 8, 11, 12, 10, 10, 11, 13, 17, 16, 18, 14, 31, 19, 20, 21, 22, 32, 33, 34, 35, 23, 36, 21, 37, 25, 26, 38, 24, 29, 24, 39, 27, 40, 28, 41, 30, 30, 42, 43 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 11, right 13, rtop 14, rbottom 31, parity same, 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, 40, 41, 42, 43, 44 }, conformers { { x { { 77404, 10, -4 }, { -55006, 10, -4 }, { -30617, 10, -4 }, { 20874, 10, -4 }, { 63399, 10, -4 }, { 69223, 10, -4 }, { 2026, 10, -3 }, { 10533, 10, -4 }, { 77, 10, -3 }, { -879, 10, -4 }, { 15196, 10, -4 }, { 33691, 10, -4 }, { -8538, 10, -4 }, { -22972, 10, -4 }, { -43235, 10, -4 }, { 41704, 10, -4 }, { -13945, 10, -4 }, { 39193, 10, -4 }, { -30571, 10, -4 }, { -52972, 10, -4 }, { -43731, 10, -4 }, { 55219, 10, -4 }, { 52707, 10, -4 }, { 60721, 10, -4 }, { -49178, 10, -4 }, { -66227, 10, -4 }, { -58644, 10, -4 }, { -75691, 10, -4 }, { 63211, 10, -4 }, { -719, 10, -2 }, { -5525, 10, -4 }, { 37602, 10, -4 }, { -19877, 10, -4 }, { -19307, 10, -4 }, { -12011, 10, -4 }, { 33162, 10, -4 }, { -27129, 10, -4 }, { -52391, 10, -4 }, { 56844, 10, -4 }, { -38957, 10, -4 }, { -69495, 10, -4 }, { -86015, 10, -4 }, { -79267, 10, -4 }, { 68785, 10, -4 } }, y { { 12997, 10, -4 }, { 34557, 10, -4 }, { -7428, 10, -4 }, { -18238, 10, -4 }, { -989, 10, -3 }, { 12062, 10, -4 }, { -1454, 10, -4 }, { 454, 10, -3 }, { -11063, 10, -4 }, { -936, 10, -4 }, { -11233, 10, -4 }, { 1915, 10, -4 }, { -18684, 10, -4 }, { -18524, 10, -4 }, { -10764, 10, -4 }, { 807, 10, -4 }, { 2625, 10, -4 }, { 6415, 10, -4 }, { -28908, 10, -4 }, { -273, 10, -4 }, { -23869, 10, -4 }, { 4199, 10, -4 }, { 9806, 10, -4 }, { 8698, 10, -4 }, { 12298, 10, -4 }, { -2653, 10, -4 }, { 22487, 10, -4 }, { 7534, 10, -4 }, { 2872, 10, -4 }, { 20105, 10, -4 }, { -26121, 10, -4 }, { -2172, 10, -4 }, { 8676, 10, -4 }, { -6198, 10, -4 }, { 8824, 10, -4 }, { 7294, 10, -4 }, { -38888, 10, -4 }, { -29267, 10, -4 }, { 13282, 10, -4 }, { 14549, 10, -4 }, { -12335, 10, -4 }, { 5684, 10, -4 }, { 28039, 10, -4 }, { -10702, 10, -4 } }, z { { -9207, 10, -4 }, { 1151, 10, -3 }, { 3874, 10, -4 }, { 10814, 10, -4 }, { 20834, 10, -4 }, { 21751, 10, -4 }, { -6082, 10, -4 }, { -14052, 10, -4 }, { -462, 10, -4 }, { -10889, 10, -4 }, { 2656, 10, -4 }, { -6709, 10, -4 }, { 5231, 10, -4 }, { 2124, 10, -4 }, { 88, 10, -4 }, { 4656, 10, -4 }, { -17106, 10, -4 }, { -1871, 10, -3 }, { -2738, 10, -4 }, { 1194, 10, -4 }, { -4059, 10, -4 }, { 4017, 10, -4 }, { -19349, 10, -4 }, { -7986, 10, -4 }, { 5904, 10, -4 }, { -2435, 10, -4 }, { 6986, 10, -4 }, { -1353, 10, -4 }, { 1614, 10, -3 }, { 3357, 10, -4 }, { 12573, 10, -4 }, { 14262, 10, -4 }, { -10237, 10, -4 }, { -20613, 10, -4 }, { -25935, 10, -4 }, { -27711, 10, -4 }, { -5067, 10, -4 }, { -7618, 10, -4 }, { -28783, 10, -4 }, { 8835, 10, -4 }, { -6137, 10, -4 }, { -4177, 10, -4 }, { 42, 10, -2 }, { 28994, 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 "0143B5C700000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1006362, 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 { 50807, 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 17458064863265597341", "10075450 59 17903619806062503266", "10280341 67 18200586974754270153", "10906281 52 17749683968841089510", "11475781 23 18060704961508837940", "11761917 142 18199751345231501129", "11991303 11 15841261640715486597", "12236239 1 18040714804913038570", "12616971 3 17385722521486054614", "12838862 33 18336818716288274861", "13782708 43 12179847229310664528", "14251764 18 17967813881536010159", "14294032 229 18188776041753720668", "14344974 204 12685678662446557201", "15131766 46 15938687252912769887", "15183329 4 18412548729573310944", "15238133 3 18409730681677366408", "15352257 5 12035720998953291800", "15461852 350 17917429878153619983", "155225 5 18199474264528450065", "1577012 14 17967813885894274526", "16728433 281 17987536835200678928", "19304671 126 17199118708727700701", "20105231 36 15357696375759690930", "20511986 3 18335129865873622675", "20554085 129 17988635289986580730", "21033648 29 17774995821723352456", "21130935 74 18333725854024082218", "21150785 3 10375867498471434282", "21623969 137 14851603275836492608", "21781051 124 12396293734887478424", "21781055 127 18334300847624106288", "21859007 373 17988638601511458096", "23081809 10 18040997401203235302", "23522609 53 17822875167835760260", "23569914 2 17127847423510043136", "23569943 247 16733804437931325234", "23576562 1 15769197471193403817", "3178227 256 15430032167709033352", "3680242 22 17458346351316912756", "4073 2 18187653530391405970", "4093350 32 18130788911069993046", "44249763 50 17417798582534388615", "44555599 121 18187374280371090436", "44802255 64 17418097645903467263", "4487111 67 18051699845826036481", "44880568 143 16988568987553927329", "504579 68 12967133839420715728", "5104073 3 17458910469322116410", "54039377 194 10807927185876958061", "5470011 282 13901901216016623537", "58083652 198 16733536234176315588", "6058803 2 17316773380127671478", "6328613 192 18407764741790952533", "636775 72 18343301500104639352", "9896288 288 10954001673561195575", "999808 66 13551187792759423345" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57854, 10, -2 }, { 2329, 10, -2 }, { 247, 10, -2 }, { 159, 10, -2 }, { 433, 10, -2 }, { 1, 10, -2 }, { 15, 10, -2 }, { 1392, 10, -2 }, { 502, 10, -2 }, { -492, 10, -2 }, { 57, 10, -2 }, { 333, 10, -2 }, { 41, 10, -2 }, { -235, 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 { 1278696, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3124, 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 { 3, 30, 23, 48, 29, 42, 33, 52, 53, 32, 13, 41, 43, 40, 50, 35, 49, 38, 55, 16, 51, 6, 54, 45, 34, 9, 17, 39, 28, 44, 47, 37, 31, 11, 8, 2, 24, 1, 46, 22, 7, 20, 19, 36, 10, 5, 12, 18, 25, 27, 26, 21, 15, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.37", "11 0.62", "12 0.12", "13 -0.11", "14 0.09", "15 0.09", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.05", "21 -0.15", "22 0.09", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 0.63", "3 -0.28", "30 -0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.5", "5 -0.65", "6 -0.57", "7 -0.11", "8 -0.51", "9 0.03" } }, { 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 { 42, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "3 5 6 29 anion", "5 3 14 15 19 21 rings", "5 7 8 9 10 11 rings", "6 12 16 18 22 23 24 rings", "6 20 25 26 27 28 30 rings" } } }, count { heavy-atom 30, 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 1 } } }