PC-Compounds ::= { { id { id cid 54590634 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 19, 8, 47, 19, 24, 54, 24, 8, 11, 25, 9, 13, 16, 26, 12, 27, 10, 28, 29, 14, 30, 31, 15, 32, 33, 13, 18, 34, 17, 35, 36, 19, 21, 37, 38, 39, 20, 40, 41, 42, 43, 44, 22, 45, 46, 23, 48, 49, 50, 51, 24, 52, 53 }, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 11, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 9, top 13, bottom 16, below 26, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 12, bottom 6, below 27, parity counterclockwise, type tetrahedral }, planar { left 12, ltop 8, lbottom 18, right 13, rtop 34, rbottom 7, parity opposite, type planar }, planar { left 15, ltop 11, lbottom 19, right 21, rtop 23, rbottom 48, 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 }, conformers { { x { { 2127, 10, -4 }, { -225, 10, -4 }, { 13232, 10, -4 }, { 70326, 10, -4 }, { 54527, 10, -4 }, { 615, 10, -3 }, { -42738, 10, -4 }, { -4311, 10, -4 }, { -47012, 10, -4 }, { -38997, 10, -4 }, { 19691, 10, -4 }, { -18038, 10, -4 }, { -28441, 10, -4 }, { -38972, 10, -4 }, { 24702, 10, -4 }, { -51945, 10, -4 }, { -31611, 10, -4 }, { -18985, 10, -4 }, { 13143, 10, -4 }, { -16924, 10, -4 }, { 37339, 10, -4 }, { -10203, 10, -4 }, { 49267, 10, -4 }, { 57896, 10, -4 }, { 7253, 10, -4 }, { -44146, 10, -4 }, { -4841, 10, -4 }, { -46347, 10, -4 }, { -57596, 10, -4 }, { -28691, 10, -4 }, { -43077, 10, -4 }, { 18805, 10, -4 }, { 25775, 10, -4 }, { -26539, 10, -4 }, { -49347, 10, -4 }, { -3444, 10, -3 }, { -62361, 10, -4 }, { -49218, 10, -4 }, { -5144, 10, -3 }, { -32252, 10, -4 }, { -3698, 10, -3 }, { -13511, 10, -4 }, { -29226, 10, -4 }, { -14705, 10, -4 }, { -16092, 10, -4 }, { -1141, 10, -3 }, { -6969, 10, -4 }, { 39398, 10, -4 }, { -10418, 10, -4 }, { 253, 10, -4 }, { -15233, 10, -4 }, { 46753, 10, -4 }, { 55037, 10, -4 }, { 76185, 10, -4 } }, y { { 156, 10, -3 }, { -33308, 10, -4 }, { 19682, 10, -4 }, { 25, 10, -2 }, { 765, 10, -4 }, { -10536, 10, -4 }, { -12839, 10, -4 }, { -21306, 10, -4 }, { -912, 10, -4 }, { 12014, 10, -4 }, { -14117, 10, -4 }, { -17263, 10, -4 }, { -16899, 10, -4 }, { 17567, 10, -4 }, { -599, 10, -4 }, { -24797, 10, -4 }, { 30864, 10, -4 }, { -13904, 10, -4 }, { 8408, 10, -4 }, { 30969, 10, -4 }, { 3529, 10, -4 }, { 44504, 10, -4 }, { -5376, 10, -4 }, { -504, 10, -4 }, { -8315, 10, -4 }, { -10008, 10, -4 }, { -23528, 10, -4 }, { -3696, 10, -4 }, { 1284, 10, -4 }, { 10266, 10, -4 }, { 19668, 10, -4 }, { -20087, 10, -4 }, { -1956, 10, -3 }, { -19624, 10, -4 }, { 18853, 10, -4 }, { 1026, 10, -3 }, { -22217, 10, -4 }, { -33303, 10, -4 }, { -28084, 10, -4 }, { 3369, 10, -3 }, { 38626, 10, -4 }, { -21256, 10, -4 }, { -13945, 10, -4 }, { -402, 10, -3 }, { 28127, 10, -4 }, { 23474, 10, -4 }, { -40088, 10, -4 }, { 13919, 10, -4 }, { 47679, 10, -4 }, { 43985, 10, -4 }, { 52143, 10, -4 }, { -15842, 10, -4 }, { -526, 10, -3 }, { 5752, 10, -4 } }, z { { -4704, 10, -4 }, { 6254, 10, -4 }, { -13574, 10, -4 }, { 242, 10, -4 }, { 16519, 10, -4 }, { 1965, 10, -4 }, { -991, 10, -4 }, { -28, 10, -3 }, { -9803, 10, -4 }, { -7698, 10, -4 }, { -3823, 10, -4 }, { 4823, 10, -4 }, { -3756, 10, -4 }, { 658, 10, -3 }, { -7217, 10, -4 }, { -3602, 10, -4 }, { 8504, 10, -4 }, { 19476, 10, -4 }, { -8983, 10, -4 }, { 4196, 10, -4 }, { -8298, 10, -4 }, { 5889, 10, -4 }, { -6559, 10, -4 }, { 4842, 10, -4 }, { 1267, 10, -3 }, { 947, 10, -3 }, { -11017, 10, -4 }, { -20405, 10, -4 }, { -7879, 10, -4 }, { -10982, 10, -4 }, { -1442, 10, -3 }, { -12969, 10, -4 }, { 3449, 10, -4 }, { -1414, 10, -3 }, { 9902, 10, -4 }, { 13349, 10, -4 }, { -1397, 10, -4 }, { 2747, 10, -4 }, { -14045, 10, -4 }, { 19085, 10, -4 }, { 2903, 10, -4 }, { 25468, 10, -4 }, { 23264, 10, -4 }, { 21417, 10, -4 }, { -6347, 10, -4 }, { 9991, 10, -4 }, { 4475, 10, -4 }, { -10779, 10, -4 }, { 16362, 10, -4 }, { 2697, 10, -4 }, { -123, 10, -4 }, { -4609, 10, -4 }, { -15883, 10, -4 }, { 7407, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340FCAA00000040" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 269897, 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 { 50804, 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 { "10087517 78 18342173367056895320", "10291535 26 18411705374348329811", "11646440 116 18339087080988584307", "12104220 1 18410005504014045188", "12166972 35 17895756330463378549", "12403259 226 17975135658525567855", "12403260 363 18263646319620787535", "12788726 201 18337971085387199964", "12838862 33 18338504241559138213", "13403585 85 18343578564592353304", "14251764 38 18343300400962146832", "14251764 75 17480591443022440737", "14394314 77 18270122289107575641", "14466204 15 18261107461399046510", "14765038 42 17843982350926107481", "14931854 50 18337945685272462845", "15419008 47 17846495941891636552", "16120349 21 18046054966377303322", "17349148 13 18187368739678038068", "17818456 19 18335986441223965548", "18336668 15 18187086178238632461", "19489759 90 18411981373078454306", "19930381 70 17764308736611263247", "20765182 40 18339351985934130576", "20775438 99 16974745107242192999", "21236236 1 18411702062902222572", "23402539 116 18411696612393733799", "23419403 2 17060044978099231689", "25147074 1 18041293140367703764", "373842 8 18267860778251501768", "392239 28 18341900696768695969", "4325135 7 12895081733923672266", "469060 322 18339944674604730147", "5283173 99 18202283559380232408", "57527585 103 17387725823467102051", "7226269 152 18408884040312085448", "9965369 4 18260823757513943186", "9981440 41 18334581200797279803" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46456, 10, -2 }, { 1246, 10, -2 }, { 408, 10, -2 }, { 122, 10, -2 }, { 1693, 10, -2 }, { 385, 10, -2 }, { 31, 10, -2 }, { -124, 10, -2 }, { 6, 10, -2 }, { -533, 10, -2 }, { 104, 10, -2 }, { 12, 10, -2 }, { 2, 10, -2 }, { -62, 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 { 918168, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2784, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 64, 233, 30, 283, 138, 120, 248, 207, 206, 18, 94, 239, 56, 147, 9, 282, 54, 105, 284, 108, 173, 253, 72, 67, 61, 260, 172, 21, 266, 89, 256, 152, 127, 99, 132, 261, 294, 254, 221, 230, 59, 42, 271, 231, 187, 265, 19, 145, 78, 62, 216, 106, 268, 177, 155, 129, 45, 202, 237, 217, 241, 212, 291, 83, 184, 71, 103, 259, 295, 26, 238, 292, 215, 277, 47, 193, 164, 203, 93, 174, 92, 150, 4, 210, 46, 296, 200, 20, 32, 272, 86, 186, 37, 281, 133, 118, 275, 242, 102, 165, 131, 276, 269, 149, 87, 250, 224, 288, 249, 190, 110, 109, 36, 41, 219, 114, 196, 222, 43, 81, 146, 175, 80, 290, 50, 274, 263, 246, 234, 69, 151, 244, 285, 66, 1, 279, 289, 168, 195, 218, 119, 245, 262, 117, 183, 255, 29, 130, 169, 126, 125, 77, 270, 280, 31, 85, 287, 205, 267, 82, 228, 208, 112, 158, 191, 116, 258, 97, 194, 111, 163, 188, 198, 48, 181, 68, 251, 243, 167, 28, 182, 148, 58, 170, 273, 257, 293, 252, 74, 3, 185, 11, 24, 199, 153, 229, 192, 141, 98, 63, 60, 84, 27, 220, 35, 6, 113, 264, 121, 44, 278, 73, 25, 211, 79, 75, 10, 122, 65, 34, 135, 144, 95, 247, 189, 8, 201, 209, 236, 142, 104, 57, 160, 124, 100, 225, 227, 134, 90, 204, 178, 179, 76, 55, 180, 156, 154, 15, 162, 139, 40, 33, 226, 91, 137, 14, 286, 52, 115, 235, 101, 51, 166, 88, 197, 49, 136, 23, 96, 240, 16, 223, 123, 22, 107, 213, 214, 5, 143, 128, 17, 171, 232, 7, 12, 176, 38, 140, 53, 13, 39, 159, 70, 2, 157, 161 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.43", "11 0.14", "12 -0.28", "13 -0.29", "15 -0.12", "18 0.14", "19 0.71", "2 -0.68", "21 -0.29", "23 0.2", "24 0.66", "3 -0.57", "34 0.15", "4 -0.65", "47 0.4", "48 0.15", "5 -0.57", "54 0.5", "6 0.28", "7 0.14", "8 0.42" } }, { 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 { 106, 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 16 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 24 anion", "5 1 6 11 15 19 rings" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }