PC-Compounds ::= { { id { id cid 54014964 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 13, 17, 7, 9, 8, 42, 14, 17, 6, 7, 24, 25, 8, 26, 27, 28, 29, 30, 31, 11, 12, 11, 15, 16, 32, 18, 33, 14, 20, 21, 18, 34, 19, 35, 19, 36, 37, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 10, lbottom 35, right 19, rtop 17, rbottom 37, parity any, 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 }, conformers { { x { { 44131, 10, -4 }, { -4025, 10, -3 }, { -94288, 10, -4 }, { 35763, 10, -4 }, { -60657, 10, -4 }, { -74052, 10, -4 }, { -5263, 10, -3 }, { -81898, 10, -4 }, { -29604, 10, -4 }, { -5818, 10, -4 }, { -16647, 10, -4 }, { -31733, 10, -4 }, { 55661, 10, -4 }, { 49303, 10, -4 }, { -7946, 10, -4 }, { 7693, 10, -4 }, { 32011, 10, -4 }, { -20903, 10, -4 }, { 18359, 10, -4 }, { 69344, 10, -4 }, { 56936, 10, -4 }, { 76666, 10, -4 }, { 70561, 10, -4 }, { -62214, 10, -4 }, { -54783, 10, -4 }, { -80039, 10, -4 }, { -72518, 10, -4 }, { -51153, 10, -4 }, { -5814, 10, -3 }, { -83948, 10, -4 }, { -76405, 10, -4 }, { -15125, 10, -4 }, { -41622, 10, -4 }, { 164, 10, -4 }, { 9052, 10, -4 }, { -22552, 10, -4 }, { 17096, 10, -4 }, { 74176, 10, -4 }, { 52269, 10, -4 }, { 87271, 10, -4 }, { 76417, 10, -4 }, { -99069, 10, -4 } }, y { { 12196, 10, -4 }, { -568, 10, -4 }, { -1906, 10, -3 }, { -6245, 10, -4 }, { -10823, 10, -4 }, { -8725, 10, -4 }, { 2086, 10, -4 }, { -21719, 10, -4 }, { 7296, 10, -4 }, { 10161, 10, -4 }, { 2156, 10, -4 }, { 20443, 10, -4 }, { 604, 10, -4 }, { -8503, 10, -4 }, { 23308, 10, -4 }, { 4804, 10, -4 }, { 4318, 10, -4 }, { 28448, 10, -4 }, { 9848, 10, -4 }, { -36, 10, -3 }, { -18934, 10, -4 }, { -10776, 10, -4 }, { -19955, 10, -4 }, { -14743, 10, -4 }, { -18434, 10, -4 }, { -131, 10, -3 }, { -4558, 10, -4 }, { 5713, 10, -4 }, { 961, 10, -3 }, { -25917, 10, -4 }, { -29097, 10, -4 }, { -8116, 10, -4 }, { 24921, 10, -4 }, { 30009, 10, -4 }, { -4038, 10, -4 }, { 38722, 10, -4 }, { 18493, 10, -4 }, { 6769, 10, -4 }, { -26159, 10, -4 }, { -11704, 10, -4 }, { -27991, 10, -4 }, { -27507, 10, -4 } }, z { { 11576, 10, -4 }, { -9973, 10, -4 }, { 11754, 10, -4 }, { -4396, 10, -4 }, { -2777, 10, -4 }, { 4195, 10, -4 }, { -3525, 10, -4 }, { 5326, 10, -4 }, { -6399, 10, -4 }, { -3274, 10, -4 }, { -6913, 10, -4 }, { -2248, 10, -4 }, { 6096, 10, -4 }, { -2398, 10, -4 }, { 876, 10, -4 }, { -3808, 10, -4 }, { 2434, 10, -4 }, { 1387, 10, -4 }, { 2837, 10, -4 }, { 9096, 10, -4 }, { -8076, 10, -4 }, { 3345, 10, -4 }, { -5133, 10, -4 }, { -12906, 10, -4 }, { 2512, 10, -4 }, { -1243, 10, -4 }, { 14228, 10, -4 }, { 6732, 10, -4 }, { -9286, 10, -4 }, { -4574, 10, -4 }, { 1126, 10, -3 }, { -10155, 10, -4 }, { -1983, 10, -4 }, { 3564, 10, -4 }, { -10003, 10, -4 }, { 4504, 10, -4 }, { 93, 10, -2 }, { 15706, 10, -4 }, { -14712, 10, -4 }, { 5537, 10, -4 }, { -9514, 10, -4 }, { 12336, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033833F400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 587223, 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 { 35593, 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 { "10411042 1 18408886265796832573", "11409948 41 14924487656423486088", "11524674 6 15985095323359152212", "12166972 35 17967533471801256604", "13073987 5 17916580939434437968", "13668630 136 18113615677198300391", "13673619 4 18343580746151221441", "13685833 64 18343580725087243854", "13885169 127 18410572847856010597", "14123256 34 18333732442592655475", "14178184 131 18271524325309934703", "14251764 18 17489585670963172348", "14341114 176 17917986154012790164", "14344974 52 9151170940725542243", "14556957 393 15430324568275645407", "14729087 3 11024110949820937391", "15350500 55 12463303471184555315", "15419008 91 18116409557878533133", "15510794 2 18409442597041276007", "15510800 12 18041290945481289803", "155225 1 11167951256296697755", "16992779 147 16485266564897349128", "17134984 74 18040712542356908674", "1754911 235 10953734526695708611", "17844677 252 18202000989651578496", "1818759 1 17822016428317589955", "18335252 98 18413388752868781168", "18608769 82 18412259545178114326", "18643901 69 17748827428393414295", "20281389 69 10519988166503378318", "20721686 124 11242238650651101648", "20771845 65 18335143137360393733", "21130935 74 18268144250677479866", "21150785 3 15791732996701024102", "21267235 1 18410856563966652357", "21623969 137 17632294545692983446", "21792934 111 18273207600244145177", "22288116 15 12829498082247163241", "23559900 14 18200578229883993088", "246663 6 18040718082753579915", "3178227 256 17846499248620561462", "3383291 50 18334294297150945843", "4073 2 18410855430997197498", "4214541 1 18058442119962430184", "5104073 3 17988635238847406456", "59682541 35 18343297102357886200", "59682541 52 13984654858836948176", "636775 8 18335990808894917630", "9995097 26 18113341937431406910", "999808 66 18413107264849004119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46046, 10, -2 }, { 265, 10, -1 }, { 246, 10, -2 }, { 95, 10, -2 }, { 2374, 10, -2 }, { 45, 10, -2 }, { -1, 10, -1 }, { -243, 10, -1 }, { -674, 10, -2 }, { 227, 10, -2 }, { -14, 10, -2 }, { 5, 10, -2 }, { -12, 10, -2 }, { 251, 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 { 968348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 73, 65, 66, 70, 119, 88, 83, 116, 59, 51, 5, 159, 34, 123, 28, 89, 42, 139, 146, 76, 86, 35, 57, 52, 115, 104, 4, 69, 145, 111, 127, 99, 130, 85, 47, 36, 114, 79, 135, 97, 164, 143, 7, 101, 54, 40, 95, 162, 152, 25, 163, 20, 64, 21, 75, 49, 96, 30, 121, 48, 81, 31, 24, 105, 43, 17, 84, 1, 155, 128, 27, 110, 45, 18, 46, 112, 74, 53, 60, 23, 77, 62, 167, 19, 22, 147, 98, 32, 56, 158, 117, 153, 78, 137, 160, 33, 165, 58, 13, 80, 38, 109, 14, 15, 16, 148, 118, 10, 134, 92, 67, 93, 39, 61, 87, 94, 71, 12, 132, 72, 50, 154, 44, 138, 91, 26, 55, 8, 126, 150, 144, 102, 129, 166, 29, 11, 157, 122, 3, 63, 151, 82, 106, 37, 100, 68, 161, 6, 133, 124, 120, 149, 41, 90, 156, 103, 131, 125, 108, 113, 142, 136, 140, 141, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.08", "10 0.03", "11 -0.15", "12 -0.15", "13 0.04", "14 0.23", "15 -0.15", "16 -0.18", "17 0.33", "18 -0.15", "19 -0.11", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.68", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.4", "7 0.28", "8 0.28", "9 0.08" } }, { 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 { 7, 10, 0 } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "5 1 4 13 14 17 rings", "6 13 14 20 21 22 23 rings", "6 9 10 11 12 15 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }