PC-Compounds ::= { { id { id cid 56697499 }, 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 }, element { s, f, o, o, o, o, 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, 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, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 17, 18, 24, 16, 26, 33, 28, 32, 34, 10, 16, 17, 17, 20, 34, 59, 60, 11, 12, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 18, 19, 21, 46, 24, 25, 22, 23, 26, 47, 27, 48, 29, 30, 49, 28, 28, 50, 31, 51, 31, 52, 53, 34, 54, 55, 56, 57, 58 }, order { 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, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 1, lbottom 16, right 19, rtop 21, rbottom 46, 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 }, conformers { { x { { 7457, 10, -4 }, { 19191, 10, -4 }, { 28431, 10, -4 }, { -42379, 10, -4 }, { -55189, 10, -4 }, { -77834, 10, -4 }, { 3175, 10, -3 }, { 29548, 10, -4 }, { -76485, 10, -4 }, { 46171, 10, -4 }, { 51886, 10, -4 }, { 51043, 10, -4 }, { 6712, 10, -3 }, { 66278, 10, -4 }, { 71954, 10, -4 }, { 24194, 10, -4 }, { 2461, 10, -3 }, { 9752, 10, -4 }, { 36, 10, -4 }, { 20215, 10, -4 }, { -14441, 10, -4 }, { -21702, 10, -4 }, { -2087, 10, -3 }, { 15191, 10, -4 }, { 15988, 10, -4 }, { -35393, 10, -4 }, { -34561, 10, -4 }, { -41823, 10, -4 }, { 5945, 10, -4 }, { 674, 10, -3 }, { 1719, 10, -4 }, { -59192, 10, -4 }, { -43311, 10, -4 }, { -72039, 10, -4 }, { 49901, 10, -4 }, { 48846, 10, -4 }, { 47989, 10, -4 }, { 4707, 10, -3 }, { 47421, 10, -4 }, { 70829, 10, -4 }, { 7133, 10, -3 }, { 70447, 10, -4 }, { 69392, 10, -4 }, { 82904, 10, -4 }, { 68942, 10, -4 }, { 2479, 10, -4 }, { -16761, 10, -4 }, { -15346, 10, -4 }, { 19858, 10, -4 }, { -39448, 10, -4 }, { 2034, 10, -4 }, { 3451, 10, -4 }, { -5482, 10, -4 }, { -60903, 10, -4 }, { -51565, 10, -4 }, { -4932, 10, -3 }, { -33366, 10, -4 }, { -48212, 10, -4 }, { -71488, 10, -4 }, { -85015, 10, -4 } }, y { { -2908, 10, -4 }, { -28884, 10, -4 }, { 29051, 10, -4 }, { 15461, 10, -4 }, { 12663, 10, -4 }, { 1274, 10, -4 }, { 5836, 10, -4 }, { -17862, 10, -4 }, { -16055, 10, -4 }, { 6035, 10, -4 }, { 12985, 10, -4 }, { 12716, 10, -4 }, { 1379, 10, -3 }, { 13537, 10, -4 }, { 20434, 10, -4 }, { 17574, 10, -4 }, { -5971, 10, -4 }, { 14136, 10, -4 }, { 23271, 10, -4 }, { -28378, 10, -4 }, { 20493, 10, -4 }, { 19265, 10, -4 }, { 19091, 10, -4 }, { -33719, 10, -4 }, { -3347, 10, -3 }, { 16636, 10, -4 }, { 1646, 10, -3 }, { 15233, 10, -4 }, { -44154, 10, -4 }, { -43903, 10, -4 }, { -49246, 10, -4 }, { 599, 10, -4 }, { 2422, 10, -4 }, { -4414, 10, -4 }, { -4284, 10, -4 }, { 7558, 10, -4 }, { 23163, 10, -4 }, { 22869, 10, -4 }, { 7098, 10, -4 }, { 19381, 10, -4 }, { 3683, 10, -4 }, { 3419, 10, -4 }, { 18955, 10, -4 }, { 20236, 10, -4 }, { 30983, 10, -4 }, { 33869, 10, -4 }, { 20356, 10, -4 }, { 20043, 10, -4 }, { -29393, 10, -4 }, { 15471, 10, -4 }, { -48309, 10, -4 }, { -4787, 10, -3 }, { -57369, 10, -4 }, { 262, 10, -3 }, { -7213, 10, -4 }, { 3092, 10, -4 }, { -132, 10, -3 }, { -4497, 10, -4 }, { -20547, 10, -4 }, { -2056, 10, -3 } }, z { { -2025, 10, -4 }, { 21865, 10, -4 }, { -1049, 10, -4 }, { 20545, 10, -4 }, { -3968, 10, -4 }, { 4932, 10, -4 }, { -1171, 10, -4 }, { -1452, 10, -4 }, { -1015, 10, -3 }, { -719, 10, -4 }, { -13105, 10, -4 }, { 12162, 10, -4 }, { -12572, 10, -4 }, { 1266, 10, -3 }, { 287, 10, -4 }, { -1296, 10, -4 }, { -1505, 10, -4 }, { -1787, 10, -4 }, { -2001, 10, -4 }, { -1846, 10, -4 }, { -2485, 10, -4 }, { 936, 10, -3 }, { -14785, 10, -4 }, { 10021, 10, -4 }, { -14126, 10, -4 }, { 8907, 10, -4 }, { -15237, 10, -4 }, { -3391, 10, -4 }, { 9607, 10, -4 }, { -14539, 10, -4 }, { -2672, 10, -4 }, { -1044, 10, -3 }, { 26252, 10, -4 }, { -4274, 10, -4 }, { -706, 10, -4 }, { -22143, 10, -4 }, { -14203, 10, -4 }, { 13218, 10, -4 }, { 20862, 10, -4 }, { -21237, 10, -4 }, { -13261, 10, -4 }, { 13429, 10, -4 }, { 21662, 10, -4 }, { 651, 10, -4 }, { 292, 10, -4 }, { -1807, 10, -4 }, { 18991, 10, -4 }, { -24102, 10, -4 }, { -23429, 10, -4 }, { -24891, 10, -4 }, { 18847, 10, -4 }, { -241, 10, -2 }, { -2994, 10, -4 }, { -2107, 10, -3 }, { -9338, 10, -4 }, { 35362, 10, -4 }, { 28884, 10, -4 }, { 19333, 10, -4 }, { -17759, 10, -4 }, { -7007, 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 "0361229B00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 989671, 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 { 45685, 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 { "10074138 170 18192129703137514970", "10169797 241 18118138982141731522", "102385 1 17760930637232911084", "10258939 38 17677321719566422021", "10815517 723 18053110797942060658", "10928967 22 17401785025322665011", "11135926 11 18410284823037934029", "11136131 41 18261385599261009082", "11421498 54 17845937312638307216", "11719270 70 18335696122751538056", "11991303 11 18260838146113204270", "12202916 173 17822285808239016809", "12596602 18 17489592238411552817", "12788726 201 17830734615086134598", "13347071 3 18124877017679018015", "1361 2 18411140220770684649", "13692114 37 18270955877480882150", "13911987 19 18261967309800260956", "14068700 686 18263079925130501556", "14863182 85 18263939765130346756", "15347590 135 18059846273019073905", "17138139 8 17843094121339037519", "18365409 1 18267585895574155238", "20028762 73 18342739649704166885", "20587220 17 17625579741903379153", "21133410 62 18189875622580774919", "21197605 99 18410571790703523767", "21344244 181 18059585672321835118", "21796203 349 17476671696785184698", "22224240 67 18411979187241099424", "22956985 138 17827625960469976090", "23516275 137 16988025845578193174", "23569917 315 18411138001186047286", "23569943 247 17771644351706147342", "25222932 49 18343013385666807855", "255183 313 18262222414072847296", "4073 2 18261959553405406201", "58902169 19 11386374777034585049", "5912855 24 18057328284502846881", "6669772 16 18342463595941925014", "6691757 9 18269255981676779360", "86090 222 18338249192787634422", "9658208 31 18342739655059683800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65786, 10, -2 }, { 1753, 10, -2 }, { 544, 10, -2 }, { 167, 10, -2 }, { 1381, 10, -2 }, { 993, 10, -2 }, { 69, 10, -2 }, { -1075, 10, -2 }, { -7, 10, -1 }, { -301, 10, -2 }, { -3, 10, -1 }, { 88, 10, -2 }, { 22, 10, -2 }, { -57, 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 { 1403849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3688, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 33, 31, 38, 21, 36, 37, 34, 26, 19, 20, 29, 32, 10, 22, 12, 6, 35, 9, 23, 1, 24, 8, 25, 16, 13, 7, 17, 18, 28, 15, 3, 5, 4, 30, 11, 14, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.24", "10 0.3", "16 0.62", "17 0.65", "18 0.12", "19 -0.18", "2 -0.19", "20 0.18", "21 0.03", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "26 0.08", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.34", "33 0.28", "34 0.57", "4 -0.36", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "59 0.37", "6 -0.57", "60 0.37", "7 -0.42", "8 -0.63", "9 -0.8" } }, { 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 { 86, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 7 16 17 18 rings", "6 10 11 12 13 14 15 rings", "6 20 24 25 29 30 31 rings", "6 21 22 23 26 27 28 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 3 } } }