PC-Compounds ::= { { id { id cid 35596456 }, 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 }, element { 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 12, 16, 25, 15, 6, 12, 38, 13, 15, 39, 7, 8, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 13, 14, 16, 40, 17, 19, 18, 20, 21, 41, 24, 42, 22, 43, 23, 26, 23, 45, 44, 25, 46, 47, 48, 49, 50 }, order { double, single, 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, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 5, lbottom 12, right 14, rtop 40, rbottom 16, parity opposite, 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, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -10208, 10, -4 }, { -3096, 10, -3 }, { 15531, 10, -4 }, { -12842, 10, -4 }, { 11351, 10, -4 }, { -19498, 10, -4 }, { -16014, 10, -4 }, { -34657, 10, -4 }, { -22595, 10, -4 }, { -41208, 10, -4 }, { -37686, 10, -4 }, { -8709, 10, -4 }, { -2181, 10, -4 }, { -10115, 10, -4 }, { 19412, 10, -4 }, { -2468, 10, -3 }, { 33926, 10, -4 }, { 4198, 10, -3 }, { -33776, 10, -4 }, { 39494, 10, -4 }, { 55602, 10, -4 }, { 53116, 10, -4 }, { 61171, 10, -4 }, { -46459, 10, -4 }, { -44209, 10, -4 }, { 64214, 10, -4 }, { -15804, 10, -4 }, { -5143, 10, -4 }, { -19352, 10, -4 }, { -39086, 10, -4 }, { -37025, 10, -4 }, { -18227, 10, -4 }, { -20502, 10, -4 }, { -52088, 10, -4 }, { -38014, 10, -4 }, { -42225, 10, -4 }, { -41972, 10, -4 }, { -1159, 10, -3 }, { 15316, 10, -4 }, { -5673, 10, -4 }, { 37695, 10, -4 }, { -3162, 10, -3 }, { 33675, 10, -4 }, { 71769, 10, -4 }, { 57471, 10, -4 }, { -56041, 10, -4 }, { -50627, 10, -4 }, { 64023, 10, -4 }, { 60775, 10, -4 }, { 7459, 10, -3 } }, y { { 3603, 10, -4 }, { 18224, 10, -4 }, { -7113, 10, -4 }, { -9274, 10, -4 }, { 11765, 10, -4 }, { -20412, 10, -4 }, { -33622, 10, -4 }, { -18226, 10, -4 }, { -34926, 10, -4 }, { -19555, 10, -4 }, { -32822, 10, -4 }, { 1938, 10, -4 }, { 12345, 10, -4 }, { 21739, 10, -4 }, { 2018, 10, -4 }, { 22737, 10, -4 }, { 316, 10, -3 }, { -8229, 10, -4 }, { 28071, 10, -4 }, { 15622, 10, -4 }, { -7157, 10, -4 }, { 16693, 10, -4 }, { 5305, 10, -4 }, { 26747, 10, -4 }, { 20702, 10, -4 }, { -19332, 10, -4 }, { -20929, 10, -4 }, { -34602, 10, -4 }, { -41957, 10, -4 }, { -25701, 10, -4 }, { -8423, 10, -4 }, { -27681, 10, -4 }, { -44871, 10, -4 }, { -1874, 10, -3 }, { -11265, 10, -4 }, { -41051, 10, -4 }, { -33146, 10, -4 }, { -9502, 10, -4 }, { 18796, 10, -4 }, { 29152, 10, -4 }, { -17986, 10, -4 }, { 32387, 10, -4 }, { 24787, 10, -4 }, { 6275, 10, -4 }, { 26403, 10, -4 }, { 29811, 10, -4 }, { 17637, 10, -4 }, { -24123, 10, -4 }, { -26541, 10, -4 }, { -16846, 10, -4 } }, z { { -20567, 10, -4 }, { -7339, 10, -4 }, { -10945, 10, -4 }, { -1499, 10, -4 }, { 1977, 10, -4 }, { -7883, 10, -4 }, { -942, 10, -4 }, { -8375, 10, -4 }, { 12793, 10, -4 }, { 5373, 10, -4 }, { 12028, 10, -4 }, { -848, 10, -3 }, { 111, 10, -4 }, { 5555, 10, -4 }, { -3699, 10, -4 }, { 3837, 10, -4 }, { -717, 10, -4 }, { -79, 10, -3 }, { 12671, 10, -4 }, { 2161, 10, -4 }, { 2014, 10, -4 }, { 4968, 10, -4 }, { 4892, 10, -4 }, { 6531, 10, -4 }, { -562, 10, -3 }, { 1947, 10, -4 }, { -18202, 10, -4 }, { 131, 10, -4 }, { -7254, 10, -4 }, { -15085, 10, -4 }, { -1264, 10, -3 }, { 19766, 10, -4 }, { 16901, 10, -4 }, { 4337, 10, -4 }, { 11805, 10, -4 }, { 6368, 10, -4 }, { 22108, 10, -4 }, { 8581, 10, -4 }, { 8141, 10, -4 }, { 12171, 10, -4 }, { -2958, 10, -4 }, { 22346, 10, -4 }, { 1997, 10, -4 }, { 7096, 10, -4 }, { 7139, 10, -4 }, { 10468, 10, -4 }, { -1375, 10, -3 }, { 11786, 10, -4 }, { -5549, 10, -4 }, { -531, 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 "021F28A800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 565172, 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 { 40601, 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 { "1100329 8 17977384936697909635", "11405975 8 18412259515803972160", "12107183 9 18194396689850277874", "12549972 3 17917130797857894080", "12616971 3 17312822667867093252", "12760667 363 18339076102746629655", "12788726 201 18120393178593834799", "13052359 8 18408609141346880481", "13140716 1 18193843639448495559", "14844126 61 18340764935590470387", "14866123 147 18409450267610819403", "15042514 8 18409452487892418897", "15927050 60 18267582408303693015", "17844677 252 18340771546009011580", "19958102 18 18261662693022145278", "21033648 144 18339627998156111228", "21033648 29 17489004034551246810", "21236236 1 18413105069740634765", "22182313 1 17703250454411730036", "22224240 67 18269562650673789545", "23559900 14 18271801294928215568", "244849 19 17630351678128375351", "3759504 43 18338515244679463421", "4015057 19 17845354639926322640", "4058900 60 17979075990208796793", "4073 2 18411134741421128290", "4214541 1 18412259532699115044", "4409770 3 18337667612009888215", "469060 322 16660642972905261751", "484985 159 18260543437910140267", "497634 4 18114742741410617316", "5104073 3 18411688895255154128", "5171179 24 17630307861051479721", "5486654 36 18334015003737260178", "559249 180 18338230471310209650", "59755656 520 18335980848591198085", "79837 15 18198074585761690873", "9981440 41 17632294506563335591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5075, 10, -1 }, { 1329, 10, -2 }, { 431, 10, -2 }, { 114, 10, -2 }, { 2103, 10, -2 }, { 203, 10, -2 }, { 14, 10, -2 }, { -8, 10, -2 }, { -266, 10, -2 }, { -696, 10, -2 }, { -149, 10, -2 }, { -94, 10, -2 }, { 18, 10, -2 }, { 45, 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 { 1081262, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2791, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 69, 86, 26, 62, 40, 48, 82, 16, 34, 79, 63, 75, 35, 74, 17, 89, 67, 32, 83, 39, 14, 58, 37, 18, 10, 51, 76, 11, 57, 64, 49, 72, 33, 50, 66, 36, 9, 52, 29, 13, 45, 25, 28, 30, 38, 73, 46, 65, 70, 44, 20, 81, 15, 80, 77, 61, 71, 21, 6, 88, 54, 12, 56, 68, 87, 27, 1, 24, 53, 31, 19, 60, 85, 7, 4, 59, 41, 90, 78, 47, 23, 42, 84, 5, 3, 8, 55, 22, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "12 0.62", "13 0.12", "14 -0.11", "15 0.54", "16 0.09", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.01", "26 0.14", "3 -0.57", "38 0.37", "39 0.37", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.54", "6 0.3" } }, { 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 { 82, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 2 16 19 24 25 rings", "6 17 18 20 21 22 23 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 26, 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 4 } } }