PC-Compounds ::= { { id { id cid 5318659 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 42, 20, 46, 21, 47, 22, 31, 53, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 18, 19, 20, 22, 21, 43, 23, 23, 24, 44, 25, 45, 26, 48, 27, 28, 29, 49, 30, 50, 31, 51, 31, 52 }, order { 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, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, parity clockwise, type tetrahedral }, planar { left 24, ltop 22, lbottom 45, right 25, rtop 48, rbottom 26, 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 }, conformers { { x { { 8762, 10, -4 }, { 21039, 10, -4 }, { 3101, 10, -4 }, { -1293, 10, -4 }, { 24891, 10, -4 }, { 2195, 10, -4 }, { 15023, 10, -4 }, { 53281, 10, -4 }, { 5179, 10, -4 }, { -68578, 10, -4 }, { 9936, 10, -4 }, { 483, 10, -4 }, { 14089, 10, -4 }, { 6144, 10, -4 }, { 1872, 10, -3 }, { -3644, 10, -4 }, { 25225, 10, -4 }, { 17723, 10, -4 }, { 37159, 10, -4 }, { 22183, 10, -4 }, { 41621, 10, -4 }, { 5231, 10, -4 }, { 34133, 10, -4 }, { -7505, 10, -4 }, { -19183, 10, -4 }, { -32166, 10, -4 }, { -33621, 10, -4 }, { -42667, 10, -4 }, { -45915, 10, -4 }, { -5496, 10, -3 }, { -56584, 10, -4 }, { 18766, 10, -4 }, { -9354, 10, -4 }, { 5822, 10, -4 }, { 15517, 10, -4 }, { 2807, 10, -3 }, { -13019, 10, -4 }, { -5902, 10, -4 }, { 48, 10, -3 }, { 7373, 10, -4 }, { 32335, 10, -4 }, { 4165, 10, -4 }, { 43205, 10, -4 }, { 37623, 10, -4 }, { -6512, 10, -4 }, { 19667, 10, -4 }, { 54831, 10, -4 }, { -19501, 10, -4 }, { -25667, 10, -4 }, { -41554, 10, -4 }, { -47137, 10, -4 }, { -63193, 10, -4 }, { -74802, 10, -4 } }, y { { 12713, 10, -4 }, { 3017, 10, -4 }, { 47191, 10, -4 }, { 4723, 10, -3 }, { 28659, 10, -4 }, { 9865, 10, -4 }, { -4215, 10, -3 }, { -17218, 10, -4 }, { -2409, 10, -3 }, { -2159, 10, -4 }, { 38548, 10, -4 }, { 35477, 10, -4 }, { 25763, 10, -4 }, { 24308, 10, -4 }, { 15017, 10, -4 }, { 20262, 10, -4 }, { -7858, 10, -4 }, { -19586, 10, -4 }, { -7023, 10, -4 }, { -30556, 10, -4 }, { -17993, 10, -4 }, { -20422, 10, -4 }, { -29759, 10, -4 }, { -16435, 10, -4 }, { -16783, 10, -4 }, { -12933, 10, -4 }, { -12653, 10, -4 }, { -9676, 10, -4 }, { -9014, 10, -4 }, { -6036, 10, -4 }, { -5707, 10, -4 }, { 44057, 10, -4 }, { 32657, 10, -4 }, { 22048, 10, -4 }, { 27435, 10, -4 }, { 18227, 10, -4 }, { 16458, 10, -4 }, { 28609, 10, -4 }, { 5514, 10, -3 }, { 49764, 10, -4 }, { 31991, 10, -4 }, { 2516, 10, -4 }, { 2001, 10, -4 }, { -38303, 10, -4 }, { -13136, 10, -4 }, { -48595, 10, -4 }, { -25695, 10, -4 }, { -1994, 10, -3 }, { -15343, 10, -4 }, { -9873, 10, -4 }, { -8814, 10, -4 }, { -3479, 10, -4 }, { -202, 10, -4 } }, z { { 5255, 10, -4 }, { -12056, 10, -4 }, { -16329, 10, -4 }, { 12241, 10, -4 }, { -2339, 10, -3 }, { 31795, 10, -4 }, { 3022, 10, -4 }, { 16587, 10, -4 }, { -24007, 10, -4 }, { 10191, 10, -4 }, { -7239, 10, -4 }, { 4378, 10, -4 }, { -1452, 10, -3 }, { 13179, 10, -4 }, { -4684, 10, -4 }, { 24157, 10, -4 }, { -4892, 10, -4 }, { -47, 10, -2 }, { 2236, 10, -4 }, { 2673, 10, -4 }, { 9607, 10, -4 }, { -12181, 10, -4 }, { 9824, 10, -4 }, { -5312, 10, -4 }, { -11898, 10, -4 }, { -6088, 10, -4 }, { 7686, 10, -4 }, { -14518, 10, -4 }, { 13181, 10, -4 }, { -9022, 10, -4 }, { 4827, 10, -4 }, { -3774, 10, -4 }, { 424, 10, -4 }, { -20693, 10, -4 }, { 1798, 10, -3 }, { 9, 10, -3 }, { 19963, 10, -4 }, { 30854, 10, -4 }, { -11375, 10, -4 }, { 15853, 10, -4 }, { -18095, 10, -4 }, { 25736, 10, -4 }, { 2002, 10, -4 }, { 15575, 10, -4 }, { 4966, 10, -4 }, { 8633, 10, -4 }, { 21095, 10, -4 }, { -22298, 10, -4 }, { 14563, 10, -4 }, { -25327, 10, -4 }, { 23977, 10, -4 }, { -15638, 10, -4 }, { 2976, 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 "0051280300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1021875, 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 { 8634, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10162869 55 18272925043505258503", "10165383 225 17612048357047311901", "10688039 33 18336260120312950251", "1100329 8 18121781901141290252", "11456790 92 18188494571867613923", "11720765 8 18261105288009191801", "12156800 1 17396655888855392137", "12166972 35 18271798060375100383", "12633257 1 18409729577871447031", "13583140 156 18261955249774797055", "151778 21 18118972631451825213", "17809404 112 14333134104794367007", "17980427 23 17703212010270739823", "18336668 15 18272926111907051723", "21344244 78 18410848828936560315", "23558518 356 17837757190556271654", "24893989 43 15095745302101008152", "345986 75 17972016081607024946", "469060 322 18190182291697914890", "474144 1 18270133404102226241", "5252454 2 17976826702997770981", "57527573 199 17485358212148332640", "5895379 119 15984559887309197819", "60111433 81 16988551447039230249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57927, 10, -2 }, { 967, 10, -2 }, { 58, 10, -1 }, { 216, 10, -2 }, { 1614, 10, -2 }, { 62, 10, -1 }, { -5, 10, -1 }, { -726, 10, -2 }, { -251, 10, -2 }, { -514, 10, -2 }, { 59, 10, -2 }, { -27, 10, -2 }, { 109, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1245142, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3163, 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, 140, 169, 211, 74, 119, 151, 116, 192, 190, 89, 83, 84, 133, 53, 187, 30, 125, 183, 102, 126, 64, 178, 180, 191, 129, 158, 117, 176, 114, 66, 206, 196, 105, 78, 75, 97, 20, 52, 90, 177, 70, 194, 57, 2, 99, 94, 108, 45, 184, 13, 145, 76, 91, 141, 23, 10, 98, 160, 87, 29, 67, 123, 174, 172, 103, 118, 207, 59, 137, 56, 12, 154, 200, 11, 164, 127, 161, 193, 100, 143, 5, 107, 69, 146, 37, 81, 68, 130, 27, 25, 205, 7, 73, 201, 168, 156, 61, 181, 152, 198, 14, 8, 42, 148, 36, 93, 49, 204, 188, 163, 132, 60, 150, 136, 51, 144, 17, 147, 50, 134, 202, 6, 77, 79, 47, 9, 110, 71, 46, 32, 34, 31, 167, 15, 80, 58, 101, 112, 43, 18, 63, 82, 26, 24, 199, 208, 44, 157, 209, 155, 62, 96, 54, 124, 138, 166, 195, 4, 175, 106, 88, 210, 40, 3, 186, 135, 171, 162, 182, 65, 115, 109, 86, 111, 121, 104, 149, 48, 55, 72, 139, 189, 39, 197, 159, 85, 120, 16, 113, 170, 41, 128, 185, 203, 38, 122, 165, 19, 21, 95, 142, 92, 173, 153, 33, 22, 179, 28, 35, 131 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.56", "10 -0.53", "11 0.28", "12 0.28", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.08", "18 0.09", "19 -0.15", "2 -0.36", "20 0.08", "21 0.08", "22 0.47", "23 -0.15", "24 -0.14", "25 -0.18", "26 0.03", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 0.08", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "47 0.45", "48 0.15", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.45", "6 -0.68", "7 -0.53", "8 -0.53", "9 -0.57" } }, { 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 { 72, 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 { "17", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 1 11 12 13 14 15 rings", "6 17 18 19 20 21 23 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 57 } } }