PC-Compounds ::= { { id { id cid 16195617 }, 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 }, element { cl, o, o, o, n, n, n, 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, 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, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34 }, aid2 { 32, 13, 19, 20, 18, 9, 10, 13, 11, 12, 15, 14, 16, 18, 15, 23, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 14, 43, 44, 17, 19, 21, 22, 45, 20, 24, 27, 26, 46, 25, 47, 25, 49, 28, 48, 50, 28, 51, 29, 52, 53, 30, 31, 32, 54, 33, 55, 34, 34, 56, 57 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 20, ltop 3, lbottom 18, right 27, rtop 52, rbottom 29, 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, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 57537, 10, -4 }, { 973, 10, -4 }, { 34909, 10, -4 }, { 28904, 10, -4 }, { -18779, 10, -4 }, { -47587, 10, -4 }, { 13733, 10, -4 }, { -67528, 10, -4 }, { -25947, 10, -4 }, { -26809, 10, -4 }, { -39191, 10, -4 }, { -40967, 10, -4 }, { -5064, 10, -4 }, { 2515, 10, -4 }, { -61477, 10, -4 }, { 11474, 10, -4 }, { -69176, 10, -4 }, { 26415, 10, -4 }, { 22186, 10, -4 }, { 37281, 10, -4 }, { -1194, 10, -4 }, { -83053, 10, -4 }, { -81039, 10, -4 }, { 20406, 10, -4 }, { -89176, 10, -4 }, { -3001, 10, -4 }, { 49713, 10, -4 }, { 7799, 10, -4 }, { 5383, 10, -3 }, { 53714, 10, -4 }, { 57752, 10, -4 }, { 57613, 10, -4 }, { 61652, 10, -4 }, { 61583, 10, -4 }, { -19696, 10, -4 }, { -27728, 10, -4 }, { -21921, 10, -4 }, { -27077, 10, -4 }, { -4428, 10, -3 }, { -37344, 10, -4 }, { -46478, 10, -4 }, { -40578, 10, -4 }, { 6094, 10, -4 }, { -3244, 10, -4 }, { -64627, 10, -4 }, { -10007, 10, -4 }, { -8909, 10, -3 }, { 28834, 10, -4 }, { -8532, 10, -3 }, { -99976, 10, -4 }, { -12871, 10, -4 }, { 57758, 10, -4 }, { 6401, 10, -4 }, { 50615, 10, -4 }, { 57851, 10, -4 }, { 64741, 10, -4 }, { 64647, 10, -4 } }, y { { -40167, 10, -4 }, { -4105, 10, -4 }, { 25469, 10, -4 }, { -9103, 10, -4 }, { -5491, 10, -4 }, { -791, 10, -3 }, { 8424, 10, -4 }, { -18121, 10, -4 }, { -4507, 10, -4 }, { -8845, 10, -4 }, { -12144, 10, -4 }, { -3205, 10, -4 }, { -3356, 10, -4 }, { 1, 10, -4 }, { -8679, 10, -4 }, { 22227, 10, -4 }, { 361, 10, -4 }, { 2763, 10, -4 }, { 30246, 10, -4 }, { 12115, 10, -4 }, { 28173, 10, -4 }, { -282, 10, -4 }, { -18441, 10, -4 }, { 43859, 10, -4 }, { -9833, 10, -4 }, { 41773, 10, -4 }, { 7307, 10, -4 }, { 4962, 10, -3 }, { -6623, 10, -4 }, { -15637, 10, -4 }, { -10489, 10, -4 }, { -2884, 10, -3 }, { -23692, 10, -4 }, { -32867, 10, -4 }, { -8378, 10, -4 }, { 6149, 10, -4 }, { -5168, 10, -4 }, { -19792, 10, -4 }, { -10332, 10, -4 }, { -22925, 10, -4 }, { -6396, 10, -4 }, { 7757, 10, -4 }, { -9405, 10, -4 }, { 516, 10, -3 }, { 8012, 10, -4 }, { 22591, 10, -4 }, { 667, 10, -3 }, { 5001, 10, -3 }, { -26066, 10, -4 }, { -1051, 10, -3 }, { 46211, 10, -4 }, { 13953, 10, -4 }, { 60183, 10, -4 }, { -12477, 10, -4 }, { -3437, 10, -4 }, { -26828, 10, -4 }, { -43122, 10, -4 } }, z { { 20344, 10, -4 }, { 13969, 10, -4 }, { 2696, 10, -4 }, { -6239, 10, -4 }, { 1808, 10, -4 }, { 361, 10, -4 }, { -5295, 10, -4 }, { -829, 10, -3 }, { -10927, 10, -4 }, { 13539, 10, -4 }, { -10873, 10, -4 }, { 12562, 10, -4 }, { 3243, 10, -4 }, { -9367, 10, -4 }, { -342, 10, -4 }, { -2662, 10, -4 }, { 7208, 10, -4 }, { -4072, 10, -4 }, { 1249, 10, -4 }, { 14, 10, -3 }, { -3843, 10, -4 }, { 6612, 10, -4 }, { -8616, 10, -4 }, { 3943, 10, -4 }, { -1427, 10, -4 }, { -1161, 10, -4 }, { 1453, 10, -4 }, { 2735, 10, -4 }, { -903, 10, -4 }, { 9631, 10, -4 }, { -13627, 10, -4 }, { 7386, 10, -4 }, { -15871, 10, -4 }, { -5365, 10, -4 }, { -1903, 10, -3 }, { -12784, 10, -4 }, { 22624, 10, -4 }, { 14176, 10, -4 }, { -20417, 10, -4 }, { -10076, 10, -4 }, { 21494, 10, -4 }, { 12487, 10, -4 }, { -13693, 10, -4 }, { -1706, 10, -3 }, { 13427, 10, -4 }, { -6803, 10, -4 }, { 12368, 10, -4 }, { 6988, 10, -4 }, { -15037, 10, -4 }, { -2055, 10, -4 }, { -2113, 10, -4 }, { 4523, 10, -4 }, { 4823, 10, -4 }, { 19568, 10, -4 }, { -21896, 10, -4 }, { -258, 10, -2 }, { -7262, 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 "00F7202100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1194707, 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 { 50779, 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 { "10050765 1 18124033692275993799", "10411042 1 18339924818976409092", "11186622 174 18411699928577932313", "11331351 85 18131349687505951677", "11456790 92 18410864261455454433", "117089 54 18050294661708282182", "11719270 70 17275390901952721463", "11991303 11 17610626319457484644", "12107183 9 18272934951271623583", "12107698 1 18413109477031682305", "12166972 35 18130791174147966833", "12422481 6 17631458873679301740", "12645989 146 18412269432635330935", "12788726 201 18263373499699549346", "13248334 5 18195528318843475700", "13673619 4 18040713658457074861", "13782708 43 18040992964681360127", "13785724 45 18342463629726539540", "13914758 101 18412830162338742515", "14068700 675 18202006503846060209", "14347332 77 18264487287439778138", "15021287 119 18343871022311869871", "15351339 4 17822847572739247362", "15419008 47 18040149622199155397", "15439362 3 18123188167196060400", "15927050 60 17615978703358422762", "16067689 391 17981584010363788997", "18335252 114 18410566319531763365", "19301679 30 18268710498675498710", "21133410 58 18410287055762557935", "21703447 108 18411130313473558488", "22224240 67 10087640386463063093", "23559900 14 18337672039920762619", "23569943 247 18189047617136827835", "249057 25 17845950610373896761", "249057 3 18411983598425577047", "255183 451 18343030960947373852", "3103668 31 18189616043126130573", "34797466 226 16225769640172619750", "4073 2 18045783652585975643", "4144715 1 17972043801937441139", "4149490 64 18340211912303762067", "444735 82 10159705702752878563", "4625314 4 9222963564607437329", "5219985 9 18408888403861571958", "5372103 7 16227194676789467404", "58902169 19 18130503133115436799", "6004065 56 18411139151429998675", "6697151 62 18411132563229085547", "70251023 43 18409730630428006808", "9831232 110 17822296824429736731" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66404, 10, -2 }, { 226, 10, -1 }, { 52, 10, -1 }, { 129, 10, -2 }, { 4015, 10, -2 }, { 632, 10, -2 }, { -16, 10, -2 }, { -2565, 10, -2 }, { 66, 10, -2 }, { -853, 10, -2 }, { -101, 10, -2 }, { -87, 10, -2 }, { -106, 10, -2 }, { -132, 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 { 144684, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3579, 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 { 1, 25, 13, 16, 28, 24, 14, 17, 20, 23, 8, 12, 22, 18, 6, 15, 9, 26, 10, 4, 2, 21, 27, 11, 19, 3, 7, 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 { "47", "1 -0.18", "10 0.3", "11 0.37", "12 0.37", "13 0.57", "14 0.36", "15 0.41", "16 0.12", "17 -0.15", "18 0.62", "19 0.08", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 0.16", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.18", "28 -0.15", "29 0.03", "3 -0.16", "30 -0.15", "31 -0.15", "32 0.18", "33 -0.15", "34 -0.15", "4 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.84", "7 -0.48", "8 -0.62", "9 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 { 66, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 8 acceptor", "6 16 19 21 24 26 28 rings", "6 29 30 31 32 33 34 rings", "6 3 7 16 18 19 20 rings", "6 5 6 9 10 11 12 rings", "6 8 15 17 22 23 25 rings" } } }, count { heavy-atom 34, 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 1 } } }