PC-Compounds ::= { { id { id cid 45881987 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 3, 4, 8, 16, 16, 18, 20, 10, 10, 11, 12, 20, 21, 39, 26, 13, 27, 28, 14, 29, 30, 15, 31, 32, 15, 33, 34, 35, 36, 17, 19, 37, 19, 20, 38, 22, 23, 24, 40, 25, 41, 26, 42, 26, 43 }, order { double, double, 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, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -38104, 10, -4 }, { -13807, 10, -4 }, { -30404, 10, -4 }, { -4949, 10, -3 }, { 12259, 10, -4 }, { 74951, 10, -4 }, { 7069, 10, -3 }, { -42898, 10, -4 }, { 12826, 10, -4 }, { 66969, 10, -4 }, { -31844, 10, -4 }, { -52132, 10, -4 }, { -37697, 10, -4 }, { -58277, 10, -4 }, { -47501, 10, -4 }, { -26979, 10, -4 }, { -29409, 10, -4 }, { -7761, 10, -4 }, { -16929, 10, -4 }, { 6253, 10, -4 }, { 26458, 10, -4 }, { 35514, 10, -4 }, { 30825, 10, -4 }, { 48937, 10, -4 }, { 44247, 10, -4 }, { 53304, 10, -4 }, { -25389, 10, -4 }, { -25771, 10, -4 }, { -4671, 10, -3 }, { -60246, 10, -4 }, { -29627, 10, -4 }, { -42895, 10, -4 }, { -64565, 10, -4 }, { -6478, 10, -3 }, { -42084, 10, -4 }, { -52142, 10, -4 }, { -38961, 10, -4 }, { -14932, 10, -4 }, { 6968, 10, -4 }, { 32884, 10, -4 }, { 23868, 10, -4 }, { 55719, 10, -4 }, { 47292, 10, -4 } }, y { { 3309, 10, -4 }, { 9019, 10, -4 }, { -2619, 10, -4 }, { 11787, 10, -4 }, { 2367, 10, -3 }, { -3183, 10, -4 }, { -18857, 10, -4 }, { -9017, 10, -4 }, { 5915, 10, -4 }, { -9369, 10, -4 }, { -17638, 10, -4 }, { -4653, 10, -4 }, { -30059, 10, -4 }, { -16893, 10, -4 }, { -26335, 10, -4 }, { 12356, 10, -4 }, { 22922, 10, -4 }, { 17547, 10, -4 }, { 26293, 10, -4 }, { 16158, 10, -4 }, { 2063, 10, -4 }, { 8794, 10, -4 }, { -8455, 10, -4 }, { 5006, 10, -4 }, { -12245, 10, -4 }, { -5514, 10, -4 }, { -20797, 10, -4 }, { -12142, 10, -4 }, { 1318, 10, -4 }, { 1434, 10, -4 }, { -36228, 10, -4 }, { -36125, 10, -4 }, { -22258, 10, -4 }, { -13743, 10, -4 }, { -21512, 10, -4 }, { -35389, 10, -4 }, { 27632, 10, -4 }, { 34135, 10, -4 }, { 411, 10, -4 }, { 17017, 10, -4 }, { -1378, 10, -3 }, { 10467, 10, -4 }, { -20484, 10, -4 } }, z { { 15283, 10, -4 }, { 48, 10, -2 }, { 25999, 10, -4 }, { 18071, 10, -4 }, { -14022, 10, -4 }, { -6736, 10, -4 }, { 8032, 10, -4 }, { 4378, 10, -4 }, { 1309, 10, -4 }, { 711, 10, -4 }, { -751, 10, -4 }, { -6509, 10, -4 }, { -7389, 10, -4 }, { -13218, 10, -4 }, { -18476, 10, -4 }, { 4989, 10, -4 }, { -3476, 10, -4 }, { -388, 10, -3 }, { -9238, 10, -4 }, { -5927, 10, -4 }, { 1155, 10, -4 }, { -7045, 10, -4 }, { 921, 10, -3 }, { -7193, 10, -4 }, { 9061, 10, -4 }, { 86, 10, -3 }, { 7508, 10, -4 }, { -8024, 10, -4 }, { -13917, 10, -4 }, { -2397, 10, -4 }, { -11497, 10, -4 }, { 134, 10, -4 }, { -6002, 10, -4 }, { -21455, 10, -4 }, { -26705, 10, -4 }, { -22539, 10, -4 }, { -5305, 10, -4 }, { -16402, 10, -4 }, { 7562, 10, -4 }, { -13543, 10, -4 }, { 15646, 10, -4 }, { -13702, 10, -4 }, { 15466, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BC1A8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 503416, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55925, 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 14692567719720247080", "10291535 26 8358252666180364565", "10483366 6 18265031610742373893", "10803635 8 15140961772461860393", "11135926 11 16515684390970695354", "11227150 75 13609689680127812157", "11315181 36 17917711314211841425", "11393246 34 18270963445239950182", "11524674 6 17275382088616091311", "12523318 42 17418376913446159323", "12596602 18 17632857542658741712", "12633257 1 17917445236851227241", "12760667 363 18261114062721809825", "13583140 156 15482676753865075723", "13782708 43 18202562874294562406", "14117953 113 18342172268056867479", "14508225 48 17748824129041477725", "14950920 106 17632577166793063584", "15183329 4 15791719798366847765", "15188451 53 17703503380925433455", "15250474 111 18411138047712827566", "15352257 5 17988933219747763838", "15880784 105 18202002161375518064", "17780758 139 17846781797581631065", "17857418 61 18409728473821427190", "17913733 40 14261360158332682356", "18222031 100 18187639224271528368", "18927931 339 18260839171803071023", "20028762 73 18342736334623164190", "21033648 29 14404641904068698601", "21315759 148 16845581907045017870", "23198884 109 15068613877859023359", "23522609 53 18195840481382537344", "23559900 14 17531536485034053668", "23622692 118 18410007762549475973", "3004659 81 18041550433749836735", "312425 54 17489036958895116850", "314194 84 18261117382916100560", "328310 18 12973602205606302943", "397830 11 17916851513826239392", "4015057 19 17749679596110922272", "4098825 35 12324229547214875273", "46194498 28 15214160754438358805", "484985 159 18339912767335106959", "559249 180 18412262835934816247", "5924683 9 18273495684974473017", "6009941 240 16845018905066601858", "6431902 208 18113623391149760602", "6691757 9 17775295941833564699", "7288768 16 11095895903666806509", "7495541 125 18273494585732195656", "9953998 17 18060136526919025272" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48876, 10, -2 }, { 1732, 10, -2 }, { 29, 10, -1 }, { 155, 10, -2 }, { 2398, 10, -2 }, { 32, 10, -2 }, { -58, 10, -2 }, { 1179, 10, -2 }, { 68, 10, -2 }, { -343, 10, -2 }, { 119, 10, -2 }, { -194, 10, -2 }, { 7, 10, -2 }, { -279, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1029637, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2754, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 14, 23, 33, 41, 51, 6, 49, 39, 55, 2, 30, 56, 45, 29, 44, 19, 8, 5, 36, 22, 53, 48, 46, 7, 9, 26, 18, 40, 47, 43, 42, 17, 38, 20, 32, 52, 50, 54, 25, 24, 13, 10, 12, 3, 34, 31, 37, 4, 35, 16, 15, 21, 11, 28, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 1.5", "10 0.91", "11 0.36", "12 0.36", "16 0.08", "17 -0.15", "18 0.05", "19 -0.15", "2 -0.28", "20 0.71", "21 0.12", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.13", "3 -0.65", "37 0.15", "38 0.15", "39 0.37", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 2 16 17 18 19 rings", "6 21 22 23 24 25 26 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }