PC-Compounds ::= { { id { id cid 57051796 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16 }, aid2 { 7, 9, 17, 35, 17, 5, 6, 18, 19, 7, 20, 21, 8, 22, 23, 24, 25, 12, 26, 10, 11, 14, 27, 15, 28, 16, 29, 14, 15, 17, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 26, right 12, rtop 16, rbottom 29, 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 }, conformers { { x { { 216, 10, -4 }, { 54373, 10, -4 }, { 61755, 10, -4 }, { -34516, 10, -4 }, { -22966, 10, -4 }, { -47262, 10, -4 }, { -10128, 10, -4 }, { -58695, 10, -4 }, { 13007, 10, -4 }, { 22481, 10, -4 }, { 16548, 10, -4 }, { -70059, 10, -4 }, { 39038, 10, -4 }, { 35496, 10, -4 }, { 29564, 10, -4 }, { -81455, 10, -4 }, { 52604, 10, -4 }, { -31753, 10, -4 }, { -3634, 10, -3 }, { -25523, 10, -4 }, { -21238, 10, -4 }, { -45559, 10, -4 }, { -49752, 10, -4 }, { -7774, 10, -4 }, { -11543, 10, -4 }, { -5752, 10, -3 }, { 19775, 10, -4 }, { 9553, 10, -4 }, { -71287, 10, -4 }, { 42728, 10, -4 }, { 31913, 10, -4 }, { -79477, 10, -4 }, { -90483, 10, -4 }, { -83415, 10, -4 }, { 63551, 10, -4 } }, y { { -11411, 10, -4 }, { 19309, 10, -4 }, { -77, 10, -3 }, { 1085, 10, -4 }, { -8775, 10, -4 }, { -6012, 10, -4 }, { -1746, 10, -4 }, { 3628, 10, -4 }, { -7114, 10, -4 }, { -15968, 10, -4 }, { 6109, 10, -4 }, { 2714, 10, -4 }, { 1625, 10, -4 }, { -11599, 10, -4 }, { 10478, 10, -4 }, { 12265, 10, -4 }, { 6183, 10, -4 }, { 8812, 10, -4 }, { 6187, 10, -4 }, { -16422, 10, -4 }, { -14185, 10, -4 }, { -10727, 10, -4 }, { -14056, 10, -4 }, { 5764, 10, -4 }, { 323, 10, -3 }, { 11676, 10, -4 }, { -26279, 10, -4 }, { 13239, 10, -4 }, { -5348, 10, -4 }, { -18652, 10, -4 }, { 20837, 10, -4 }, { 20094, 10, -4 }, { 6891, 10, -4 }, { 17082, 10, -4 }, { 22283, 10, -4 } }, z { { 6575, 10, -4 }, { -203, 10, -4 }, { -7886, 10, -4 }, { -459, 10, -4 }, { 1187, 10, -4 }, { -507, 10, -3 }, { 5367, 10, -4 }, { -637, 10, -3 }, { 4156, 10, -4 }, { -985, 10, -4 }, { 6834, 10, -4 }, { 689, 10, -4 }, { -771, 10, -4 }, { -3447, 10, -4 }, { 4371, 10, -4 }, { -635, 10, -4 }, { -3352, 10, -4 }, { -7745, 10, -4 }, { 9085, 10, -4 }, { 8628, 10, -4 }, { -8202, 10, -4 }, { -14823, 10, -4 }, { 196, 10, -3 }, { -2288, 10, -4 }, { 15031, 10, -4 }, { -13586, 10, -4 }, { -3091, 10, -4 }, { 11096, 10, -4 }, { 7872, 10, -4 }, { -7456, 10, -4 }, { 6654, 10, -4 }, { -8025, 10, -4 }, { -3694, 10, -4 }, { 8993, 10, -4 }, { -1982, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03668A9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 379214, 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 { 35579, 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 { "10354089 29 14129058114685348070", "106641 1 8142080941008363206", "11724838 91 13190346785664677683", "12714333 28 18407759244180104979", "12730499 353 18333735706082641603", "12916748 109 16587739811401768855", "13073987 5 15647604563642392101", "13177829 20 13479140107511831429", "13668630 136 12463566284401731509", "13685833 64 10375872978601628125", "13885169 127 10375880667437509683", "13964095 4 16415763008022384153", "14123256 10 18342739611033818425", "14251752 14 16200152076028646829", "14848160 23 10519980470676338263", "14933364 13 18410012122753216029", "15048467 5 18407758136574304357", "15183329 4 17418094300498222745", "15475509 35 12750966451975345190", "15690457 1 8502365621575242433", "15706992 2 15285654218029312732", "17834072 8 16128372680023355943", "17834076 25 17967250897407200383", "18006028 8 11959729369923410987", "18222031 100 14548736213923413187", "19489759 90 12823298997087848731", "20281389 69 17821442452560588253", "20397935 70 12829479325460486072", "20645477 70 18271527494583848574", "20735858 18 12757151277611256601", "21130983 4 17749111088959696453", "221357 26 18202282485211517209", "22224240 67 11169916108469383772", "23402539 116 17749104543166117890", "23402655 69 18343017808903119903", "23559900 14 17203034296728446739", "29717793 49 16988850479409280540", "33532 11 10231762179840554253", "3545911 37 18408322198760815963", "4072396 5 18410281520361233018", "4073 2 18187368765875681771", "4340502 62 15791728594280464099", "465052 167 9295294945593751280", "5104073 3 14708033373326173413", "5283156 175 17561084666208538262", "59682541 35 13840276905126348301", "59682541 52 17845948346577874998", "59755656 520 17313098679086812723", "6025842 7 18341613672784110878" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33224, 10, -2 }, { 1992, 10, -2 }, { 139, 10, -2 }, { 77, 10, -2 }, { 3004, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { 816, 10, -2 }, { 405, 10, -2 }, { -116, 10, -2 }, { -2, 10, -2 }, { -9, 10, -2 }, { -1, 10, -2 }, { 1, 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 { 668481, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1957, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 16, 21, 62, 53, 13, 52, 73, 29, 30, 43, 59, 5, 40, 70, 19, 28, 57, 44, 22, 20, 3, 8, 63, 2, 15, 64, 38, 55, 23, 14, 71, 31, 39, 37, 11, 18, 35, 60, 42, 33, 72, 7, 27, 36, 12, 26, 66, 49, 6, 68, 47, 67, 32, 54, 61, 69, 4, 45, 65, 46, 34, 51, 48, 17, 58, 10, 25, 56, 50, 41, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 -0.15", "11 -0.15", "12 -0.29", "13 0.09", "14 -0.15", "15 -0.15", "16 0.14", "17 0.63", "2 -0.65", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "35 0.5", "6 0.14", "7 0.28", "8 -0.29", "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 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 17 anion", "4 4 5 6 8 hydrophobe", "6 9 10 11 13 14 15 rings" } } }, count { heavy-atom 17, 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 } } }