PC-Compounds ::= { { id { id cid 60159559 }, 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 { f, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 23, 8, 14, 15, 28, 30, 11, 13, 15, 14, 16, 15, 17, 40, 16, 10, 11, 14, 31, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 18, 19, 20, 21, 22, 23, 41, 24, 42, 26, 43, 27, 44, 25, 25, 45, 29, 28, 46, 28, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 31, parity any, type tetrahedral } }, 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 { { 25428, 10, -4 }, { -19243, 10, -4 }, { -22136, 10, -4 }, { 49566, 10, -4 }, { -36823, 10, -4 }, { -13026, 10, -4 }, { -1778, 10, -3 }, { -5375, 10, -4 }, { -37793, 10, -4 }, { -45189, 10, -4 }, { -40434, 10, -4 }, { -43309, 10, -4 }, { -45255, 10, -4 }, { -22937, 10, -4 }, { -25253, 10, -4 }, { -2455, 10, -4 }, { -3782, 10, -4 }, { 10909, 10, -4 }, { 4137, 10, -4 }, { 2065, 10, -4 }, { 21796, 10, -4 }, { 13014, 10, -4 }, { 17904, 10, -4 }, { 15831, 10, -4 }, { 23751, 10, -4 }, { 34787, 10, -4 }, { 26004, 10, -4 }, { 36892, 10, -4 }, { 3847, 10, -3 }, { 60238, 10, -4 }, { -4256, 10, -3 }, { -42123, 10, -4 }, { -55932, 10, -4 }, { -51087, 10, -4 }, { -34972, 10, -4 }, { -50251, 10, -4 }, { -33157, 10, -4 }, { -55682, 10, -4 }, { -42894, 10, -4 }, { -22684, 10, -4 }, { 235, 10, -4 }, { -3994, 10, -4 }, { 20489, 10, -4 }, { 4713, 10, -4 }, { 20245, 10, -4 }, { 42785, 10, -4 }, { 27583, 10, -4 }, { 41697, 10, -4 }, { 43814, 10, -4 }, { 41408, 10, -4 }, { 69597, 10, -4 }, { 60357, 10, -4 }, { 60042, 10, -4 } }, y { { 22415, 10, -4 }, { -23653, 10, -4 }, { 20531, 10, -4 }, { -14781, 10, -4 }, { 9201, 10, -4 }, { -12869, 10, -4 }, { 19945, 10, -4 }, { -2533, 10, -3 }, { -12937, 10, -4 }, { -18171, 10, -4 }, { 2211, 10, -4 }, { -951, 10, -3 }, { 5341, 10, -4 }, { -16203, 10, -4 }, { 1696, 10, -3 }, { -18693, 10, -4 }, { 22031, 10, -4 }, { -17677, 10, -4 }, { 21175, 10, -4 }, { 24953, 10, -4 }, { -19919, 10, -4 }, { -14463, 10, -4 }, { 23242, 10, -4 }, { 2702, 10, -3 }, { 26166, 10, -4 }, { -18949, 10, -4 }, { -13494, 10, -4 }, { -15737, 10, -4 }, { 2838, 10, -3 }, { -17189, 10, -4 }, { -17829, 10, -4 }, { -28472, 10, -4 }, { -18487, 10, -4 }, { 406, 10, -3 }, { 6112, 10, -4 }, { -12751, 10, -4 }, { -11106, 10, -4 }, { 7437, 10, -4 }, { 11244, 10, -4 }, { 20412, 10, -4 }, { 18692, 10, -4 }, { 2564, 10, -3 }, { -2237, 10, -3 }, { -12696, 10, -4 }, { 29274, 10, -4 }, { -20791, 10, -4 }, { -10983, 10, -4 }, { 35879, 10, -4 }, { 19014, 10, -4 }, { 31989, 10, -4 }, { -16013, 10, -4 }, { -9781, 10, -4 }, { -27461, 10, -4 } }, z { { 1575, 10, -3 }, { -18889, 10, -4 }, { 17766, 10, -4 }, { 13308, 10, -4 }, { 4011, 10, -4 }, { -269, 10, -4 }, { -5008, 10, -4 }, { -17863, 10, -4 }, { -6916, 10, -4 }, { 5671, 10, -4 }, { -8406, 10, -4 }, { 18238, 10, -4 }, { 15317, 10, -4 }, { -8143, 10, -4 }, { 6375, 10, -4 }, { -6638, 10, -4 }, { -589, 10, -3 }, { -1527, 10, -4 }, { 5561, 10, -4 }, { -18213, 10, -4 }, { -9954, 10, -4 }, { 11882, 10, -4 }, { 4689, 10, -4 }, { -19084, 10, -4 }, { -7633, 10, -4 }, { -4972, 10, -4 }, { 16865, 10, -4 }, { 8438, 10, -4 }, { -8608, 10, -4 }, { 4146, 10, -4 }, { -15536, 10, -4 }, { 784, 10, -3 }, { 3417, 10, -4 }, { -1026, 10, -3 }, { -17016, 10, -4 }, { 26069, 10, -4 }, { 22084, 10, -4 }, { 12658, 10, -4 }, { 24224, 10, -4 }, { -13879, 10, -4 }, { 1535, 10, -3 }, { -27212, 10, -4 }, { -20467, 10, -4 }, { 18679, 10, -4 }, { -28756, 10, -4 }, { -12064, 10, -4 }, { 27318, 10, -4 }, { -131, 10, -3 }, { -6703, 10, -4 }, { -18521, 10, -4 }, { 9704, 10, -4 }, { -3922, 10, -4 }, { 35, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0395F64700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756102, 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 { 40597, 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 { "11513181 2 17775005678241086526", "11578080 2 17313372440407209463", "11595378 159 18044647608198845970", "11963148 33 17686063103796809171", "12107698 1 18335141986308437475", "12156800 1 14112499284792586678", "12422481 6 18193528217298074632", "13140716 1 18412830187987142443", "133893 2 17970658305163755305", "13583140 156 17968088677991777227", "14020679 6 17824279107199066257", "14955137 171 18341622469013601042", "18336668 15 18411978044721406280", "20642791 178 18336277751270011317", "20691752 17 17821446880418558765", "20905425 154 18198063775170082143", "21033648 29 17559658573551853411", "21360443 120 17825398624974618796", "2818148 4 18126001813499138387", "3380486 77 17540761348862633282", "445580 44 17972850628301701874", "469060 322 17968659294477211010", "57091435 65 18340214088701459909", "581034 39 17560798866099709854", "5895379 119 17916881139956700152", "6287921 2 18059585624401791975", "7064713 232 18059575733070958457", "9925002 15 17844510313996580303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57258, 10, -2 }, { 947, 10, -2 }, { 419, 10, -2 }, { 183, 10, -2 }, { 92, 10, -2 }, { 21, 10, -1 }, { 2, 10, -2 }, { -436, 10, -2 }, { 332, 10, -2 }, { 3, 10, 0 }, { -111, 10, -2 }, { -41, 10, -2 }, { -3, 10, -2 }, { -151, 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 { 123682, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3156, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 68, 113, 140, 141, 117, 12, 70, 21, 11, 143, 106, 144, 56, 64, 138, 33, 28, 102, 112, 36, 130, 61, 127, 136, 46, 62, 105, 2, 1, 25, 82, 32, 48, 41, 80, 50, 119, 16, 22, 78, 63, 94, 87, 58, 53, 29, 108, 65, 52, 132, 74, 38, 96, 9, 10, 146, 124, 109, 129, 40, 57, 44, 39, 54, 142, 134, 111, 114, 15, 76, 145, 86, 92, 84, 14, 95, 98, 47, 13, 125, 135, 99, 120, 103, 35, 60, 137, 73, 20, 26, 88, 17, 121, 116, 59, 3, 100, 8, 27, 4, 131, 6, 49, 69, 71, 45, 83, 97, 24, 77, 89, 147, 118, 7, 19, 43, 34, 93, 104, 107, 123, 139, 23, 115, 30, 51, 31, 91, 122, 81, 75, 101, 66, 18, 128, 90, 126, 133, 37, 67, 148, 42, 55, 110, 72, 85, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "11 0.3", "13 0.3", "14 0.3", "15 0.69", "16 0.46", "17 0.12", "18 0.05", "19 -0.15", "2 -0.02", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.19", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.08", "29 0.14", "3 -0.57", "30 0.28", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.66", "6 -0.57", "7 -0.55", "8 -0.41", "9 0.18" } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 6 8 16 cation", "5 2 6 8 14 16 rings", "6 17 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings", "6 5 9 10 11 12 13 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }