PC-Compounds ::= { { id { id cid 53316350 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, n, c, c, c, c, c, c, c, c, 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, h, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 7, 9, 14, 27, 15, 25, 74, 27, 13, 15, 49, 9, 11, 16, 10, 12, 14, 15, 12, 37, 11, 13, 38, 17, 39, 18, 40, 19, 41, 20, 42, 43, 44, 45, 46, 47, 48, 21, 50, 22, 51, 52, 23, 53, 24, 54, 29, 30, 25, 55, 26, 56, 57, 28, 31, 28, 32, 58, 33, 59, 60, 34, 61, 35, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 36, 72, 36, 73, 75 }, order { single, single, single, single, 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, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 10, top 12, bottom 14, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 7, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 13, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 10, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 18, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 19, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 23, bottom 28, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 24, top 28, bottom 32, below 58, parity clockwise, type tetrahedral }, planar { left 18, ltop 12, lbottom 50, right 21, rtop 24, rbottom 54, parity same, type planar }, planar { left 20, ltop 14, lbottom 53, right 23, rtop 25, rbottom 55, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 2482, 10, -4 }, { 2346, 10, -4 }, { 162, 10, -3 }, { 5381, 10, -3 }, { 763, 10, -4 }, { -17698, 10, -4 }, { -9009, 10, -4 }, { 2652, 10, -4 }, { 2952, 10, -4 }, { -9732, 10, -4 }, { -10579, 10, -4 }, { 11638, 10, -4 }, { -22296, 10, -4 }, { 10975, 10, -4 }, { -4112, 10, -4 }, { -20923, 10, -4 }, { -23095, 10, -4 }, { 2398, 10, -3 }, { -29772, 10, -4 }, { 20643, 10, -4 }, { 3632, 10, -3 }, { -43595, 10, -4 }, { 33415, 10, -4 }, { 48841, 10, -4 }, { 41639, 10, -4 }, { 54982, 10, -4 }, { -2018, 10, -4 }, { 45951, 10, -4 }, { -54367, 10, -4 }, { -45629, 10, -4 }, { 34696, 10, -4 }, { 68866, 10, -4 }, { -10927, 10, -4 }, { -67175, 10, -4 }, { -58434, 10, -4 }, { -69209, 10, -4 }, { 227, 10, -3 }, { -876, 10, -3 }, { -2152, 10, -4 }, { 15318, 10, -4 }, { -29284, 10, -4 }, { 16784, 10, -4 }, { -27896, 10, -4 }, { -26278, 10, -4 }, { -18062, 10, -4 }, { -22585, 10, -4 }, { -23843, 10, -4 }, { -3241, 10, -3 }, { -24019, 10, -4 }, { 22779, 10, -4 }, { -24471, 10, -4 }, { -30775, 10, -4 }, { 1683, 10, -3 }, { 37541, 10, -4 }, { 38613, 10, -4 }, { 55919, 10, -4 }, { 46917, 10, -4 }, { 56436, 10, -4 }, { 51525, 10, -4 }, { 37143, 10, -4 }, { -52909, 10, -4 }, { -37336, 10, -4 }, { 41791, 10, -4 }, { 26369, 10, -4 }, { 30954, 10, -4 }, { 75422, 10, -4 }, { 73598, 10, -4 }, { 68276, 10, -4 }, { -1344, 10, -3 }, { -5658, 10, -4 }, { -20145, 10, -4 }, { -75562, 10, -4 }, { -60018, 10, -4 }, { 51441, 10, -4 }, { -79179, 10, -4 } }, y { { 41206, 10, -4 }, { -1758, 10, -3 }, { -334, 10, -4 }, { -20957, 10, -4 }, { -25107, 10, -4 }, { 587, 10, -4 }, { 32665, 10, -4 }, { 5625, 10, -4 }, { 29964, 10, -4 }, { 8652, 10, -4 }, { 2357, 10, -3 }, { 18468, 10, -4 }, { 4169, 10, -4 }, { -7007, 10, -4 }, { 1776, 10, -4 }, { 38935, 10, -4 }, { 26953, 10, -4 }, { 16345, 10, -4 }, { -7295, 10, -4 }, { -4617, 10, -4 }, { 17573, 10, -4 }, { -9017, 10, -4 }, { -8746, 10, -4 }, { 13099, 10, -4 }, { -17856, 10, -4 }, { 963, 10, -4 }, { -25905, 10, -4 }, { -11682, 10, -4 }, { -2164, 10, -4 }, { -1747, 10, -3 }, { -31368, 10, -4 }, { -1951, 10, -4 }, { -36443, 10, -4 }, { -3763, 10, -4 }, { -1907, 10, -3 }, { -12217, 10, -4 }, { 31514, 10, -4 }, { 2792, 10, -4 }, { 25293, 10, -4 }, { 21124, 10, -4 }, { 12389, 10, -4 }, { -1034, 10, -3 }, { 3155, 10, -3 }, { 45342, 10, -4 }, { 45368, 10, -4 }, { 37249, 10, -4 }, { 20357, 10, -4 }, { 25978, 10, -4 }, { -1789, 10, -4 }, { 12735, 10, -4 }, { -16672, 10, -4 }, { -5306, 10, -4 }, { 1459, 10, -4 }, { 21091, 10, -4 }, { -5356, 10, -4 }, { 21476, 10, -4 }, { 10566, 10, -4 }, { 3702, 10, -4 }, { -19408, 10, -4 }, { -9678, 10, -4 }, { 4472, 10, -4 }, { -22866, 10, -4 }, { -38693, 10, -4 }, { -30639, 10, -4 }, { -35605, 10, -4 }, { 676, 10, -3 }, { -10317, 10, -4 }, { -4481, 10, -4 }, { -34281, 10, -4 }, { -4602, 10, -3 }, { -37146, 10, -4 }, { 1579, 10, -4 }, { -25648, 10, -4 }, { -25532, 10, -4 }, { -13461, 10, -4 } }, z { { 243, 10, -3 }, { 8635, 10, -4 }, { -23843, 10, -4 }, { 14829, 10, -4 }, { -13148, 10, -4 }, { -11245, 10, -4 }, { 2235, 10, -4 }, { 32, 10, -4 }, { -6433, 10, -4 }, { 9607, 10, -4 }, { 14135, 10, -4 }, { -1962, 10, -4 }, { 1848, 10, -4 }, { 4431, 10, -4 }, { -13235, 10, -4 }, { -4034, 10, -4 }, { 22229, 10, -4 }, { -10399, 10, -4 }, { 8515, 10, -4 }, { 15701, 10, -4 }, { -527, 10, -3 }, { 2805, 10, -4 }, { 16735, 10, -4 }, { -12164, 10, -4 }, { 7759, 10, -4 }, { -4793, 10, -4 }, { -126, 10, -3 }, { -5794, 10, -4 }, { 8421, 10, -4 }, { -8102, 10, -4 }, { 5394, 10, -4 }, { -10606, 10, -4 }, { 4586, 10, -4 }, { 3131, 10, -4 }, { -13393, 10, -4 }, { -7776, 10, -4 }, { -17104, 10, -4 }, { 18837, 10, -4 }, { 20982, 10, -4 }, { 8059, 10, -4 }, { 297, 10, -4 }, { -4221, 10, -4 }, { -8035, 10, -4 }, { 304, 10, -3 }, { -12445, 10, -4 }, { 25949, 10, -4 }, { 30944, 10, -4 }, { 16591, 10, -4 }, { -18825, 10, -4 }, { -20561, 10, -4 }, { 7781, 10, -4 }, { 19269, 10, -4 }, { 239, 10, -2 }, { 4951, 10, -4 }, { 25711, 10, -4 }, { -12166, 10, -4 }, { -22663, 10, -4 }, { 5737, 10, -4 }, { -11284, 10, -4 }, { -11974, 10, -4 }, { 16904, 10, -4 }, { -1259, 10, -3 }, { 1357, 10, -4 }, { -1628, 10, -4 }, { 1479, 10, -3 }, { -9561, 10, -4 }, { -5357, 10, -4 }, { -21247, 10, -4 }, { 15009, 10, -4 }, { 4298, 10, -4 }, { -1229, 10, -4 }, { 7499, 10, -4 }, { -21889, 10, -4 }, { 23082, 10, -4 }, { -11899, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8AFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1192334, 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 { 45782, 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 { "10675989 125 18117282673390512932", "1100329 8 18265901443512124514", "11135609 187 17897457309570548308", "11513181 2 18196946465610028726", "11607047 403 15332325385324613083", "12422481 6 17417815011069158847", "12788726 201 18272095993396970392", "13140716 1 17834671969834917832", "14068700 675 18202282520035271601", "14117953 113 18343295947713576655", "14394314 77 18412548733990136833", "14955137 171 17988358286550138763", "15001296 14 18337107994439366094", "15439362 3 18050286174768158329", "15927050 60 17764308740257462164", "17492 89 18193839241618366286", "18681886 176 18271239538643666211", "20642791 35 18338519772017955672", "23559900 14 18195245744111459505", "24771293 8 18200300147598617632", "24893992 56 18340487868463417579", "350125 39 18411140190859238952", "463206 1 18262801911949730210", "469060 322 18339645521009996017", "57527293 21 18053961557895466600", "6086070 43 18269538568844493013", "6669772 16 17979070810177394844" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70654, 10, -2 }, { 1332, 10, -2 }, { 431, 10, -2 }, { 161, 10, -2 }, { 452, 10, -2 }, { 217, 10, -2 }, { -12, 10, -2 }, { -775, 10, -2 }, { 26, 10, -1 }, { 34, 10, -2 }, { -51, 10, -2 }, { -2, 10, -1 }, { 1, 10, -1 }, { -233, 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 { 1507259, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.06.29" }, value ivec { 1, 4, 7, 8, 3, 6, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.3", "11 0.09", "12 0.23", "13 0.3", "14 0.42", "15 0.57", "16 0.09", "18 -0.29", "19 0.14", "2 -0.43", "20 -0.29", "21 -0.29", "22 -0.14", "23 -0.29", "24 0.14", "25 0.42", "27 0.66", "29 -0.15", "3 -0.57", "30 -0.15", "33 0.06", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.1", "4 -0.68", "49 0.37", "5 -0.57", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.73", "61 0.15", "62 0.15", "7 -0.04", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "8 0.06", "9 -0.05" } }, { 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 { 58, 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 { "9", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "5 6 8 10 13 15 rings", "6 22 29 30 34 35 36 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 36, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }