PC-Compounds ::= { { id { id cid 70336334 }, 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 }, element { s, 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, c, 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, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 32, 35, 9, 16, 17, 29, 22, 11, 14, 12, 15, 22, 24, 45, 27, 52, 53, 10, 11, 36, 13, 37, 38, 12, 17, 16, 39, 15, 20, 18, 40, 23, 19, 41, 21, 22, 21, 42, 43, 28, 44, 26, 27, 26, 30, 32, 46, 31, 29, 47, 49, 31, 48, 50, 33, 34, 51, 35, 54, 55 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 36, 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, 54, 55 }, conformers { { x { { -66235, 10, -4 }, { 60771, 10, -4 }, { 58058, 10, -4 }, { -22421, 10, -4 }, { 3615, 10, -3 }, { 27311, 10, -4 }, { -27157, 10, -4 }, { -4129, 10, -3 }, { 59252, 10, -4 }, { 65357, 10, -4 }, { 44763, 10, -4 }, { 40407, 10, -4 }, { 73006, 10, -4 }, { 23015, 10, -4 }, { 18538, 10, -4 }, { 69843, 10, -4 }, { 49199, 10, -4 }, { 4855, 10, -4 }, { -4441, 10, -4 }, { 13642, 10, -4 }, { -29, 10, -4 }, { -1867, 10, -3 }, { 50783, 10, -4 }, { -41281, 10, -4 }, { -62204, 10, -4 }, { -48292, 10, -4 }, { -48184, 10, -4 }, { 61287, 10, -4 }, { 65375, 10, -4 }, { -69107, 10, -4 }, { -62096, 10, -4 }, { -6946, 10, -3 }, { -791, 10, -2 }, { -839, 10, -2 }, { -77747, 10, -4 }, { 64958, 10, -4 }, { 7188, 10, -3 }, { 57877, 10, -4 }, { 79718, 10, -4 }, { 73204, 10, -4 }, { 1475, 10, -4 }, { 16978, 10, -4 }, { -6743, 10, -4 }, { 45106, 10, -4 }, { -22821, 10, -4 }, { -43524, 10, -4 }, { 6537, 10, -3 }, { -79948, 10, -4 }, { 72953, 10, -4 }, { -67602, 10, -4 }, { -82594, 10, -4 }, { -46565, 10, -4 }, { -31261, 10, -4 }, { -91478, 10, -4 }, { -79461, 10, -4 } }, y { { 25045, 10, -4 }, { -2088, 10, -3 }, { 22548, 10, -4 }, { 8804, 10, -4 }, { -14113, 10, -4 }, { 11922, 10, -4 }, { -13176, 10, -4 }, { -3644, 10, -3 }, { -7503, 10, -4 }, { -7298, 10, -4 }, { -3986, 10, -4 }, { 8846, 10, -4 }, { -19959, 10, -4 }, { -11245, 10, -4 }, { 1938, 10, -4 }, { -2678, 10, -3 }, { 20003, 10, -4 }, { 4541, 10, -4 }, { -563, 10, -3 }, { -21337, 10, -4 }, { -18625, 10, -4 }, { -2642, 10, -4 }, { 29011, 10, -4 }, { -1316, 10, -3 }, { -1277, 10, -4 }, { -1525, 10, -4 }, { -24546, 10, -4 }, { 37646, 10, -4 }, { 33299, 10, -4 }, { -12664, 10, -4 }, { -24298, 10, -4 }, { 10749, 10, -4 }, { 12706, 10, -4 }, { 26121, 10, -4 }, { 33905, 10, -4 }, { -101, 10, -3 }, { 1377, 10, -4 }, { -7319, 10, -4 }, { -23275, 10, -4 }, { -36545, 10, -4 }, { 14764, 10, -4 }, { -31561, 10, -4 }, { -26901, 10, -4 }, { 29351, 10, -4 }, { -21876, 10, -4 }, { 7514, 10, -4 }, { 45992, 10, -4 }, { -12654, 10, -4 }, { 36594, 10, -4 }, { -33098, 10, -4 }, { 495, 10, -3 }, { -44551, 10, -4 }, { -37176, 10, -4 }, { 29873, 10, -4 }, { 4437, 10, -3 } }, z { { 6288, 10, -4 }, { 5905, 10, -4 }, { -5243, 10, -4 }, { -4877, 10, -4 }, { -1541, 10, -4 }, { 2471, 10, -4 }, { 1838, 10, -4 }, { 10331, 10, -4 }, { 525, 10, -4 }, { -13575, 10, -4 }, { 514, 10, -4 }, { 2492, 10, -4 }, { -13555, 10, -4 }, { -1599, 10, -4 }, { 432, 10, -4 }, { -2623, 10, -4 }, { 4745, 10, -4 }, { 307, 10, -4 }, { -1785, 10, -4 }, { -3679, 10, -4 }, { -3788, 10, -4 }, { -1854, 10, -4 }, { 15021, 10, -4 }, { 2912, 10, -4 }, { 718, 10, -4 }, { -264, 10, -4 }, { 7066, 10, -4 }, { 11092, 10, -4 }, { -1301, 10, -4 }, { 4873, 10, -4 }, { 8046, 10, -4 }, { -2569, 10, -4 }, { -12213, 10, -4 }, { -12333, 10, -4 }, { -2777, 10, -4 }, { 7287, 10, -4 }, { -14956, 10, -4 }, { -21579, 10, -4 }, { -21319, 10, -4 }, { 368, 10, -4 }, { 1943, 10, -4 }, { -5345, 10, -4 }, { -5853, 10, -4 }, { 24212, 10, -4 }, { 4684, 10, -4 }, { -3757, 10, -4 }, { 16606, 10, -4 }, { 5724, 10, -4 }, { -8257, 10, -4 }, { 11275, 10, -4 }, { -18916, 10, -4 }, { 13299, 10, -4 }, { 9562, 10, -4 }, { -19088, 10, -4 }, { -686, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04313F4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1153225, 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 { 71103, 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 18270116967394844470", "10554248 39 17632861914645571452", "10677351 14 18341054098706249799", "10835480 77 18410851084211063169", "11007060 377 18334017212015232051", "11408170 132 18335146384407897644", "12013929 2 18262520273796177438", "125118 31 18409165523726094240", "12758862 11 18409447012594808201", "13383665 225 17968391121257628548", "13811026 1 18408601479146563769", "14400156 413 18201432623581406400", "14512766 119 18334572439612563397", "14856354 85 15285650898098869707", "15064981 113 16773520988549552413", "15131766 46 17913758686080611348", "15145343 4 18411409588256538005", "15347591 1 18339921618809457774", "15400415 2 18408887343564410099", "15461852 350 18131064936397336895", "1577012 14 17846215626065335558", "15781502 237 18410860949303068848", "16758388 162 18189608354611814107", "16994733 274 18187922923825365513", "21130935 74 18333449863229848611", "21792934 111 18342728599455083720", "21814621 53 18335143128252721915", "23191077 185 18340757243520905523", "24771293 8 17750513056448367268", "249057 25 17203337680264827562", "4073 2 18260551156040010091", "4144715 1 18116440417323231251", "4169191 19 18343867723619328865", "44317340 157 18342736347507565868", "444735 82 18335423512424283604", "4625314 4 18411983537847505647", "6698420 124 18409451346195762793", "9831232 110 18201165364903961710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6866, 10, -1 }, { 2851, 10, -2 }, { 437, 10, -2 }, { 104, 10, -2 }, { 1826, 10, -2 }, { 222, 10, -2 }, { 6, 10, -2 }, { 1227, 10, -2 }, { 377, 10, -2 }, { -141, 10, -2 }, { -92, 10, -2 }, { -1, 10, -1 }, { 18, 10, -2 }, { 442, 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 { 1540009, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3654, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 54, 58, 45, 61, 31, 3, 49, 30, 8, 40, 53, 19, 27, 13, 41, 56, 46, 51, 34, 59, 26, 7, 55, 16, 15, 36, 2, 44, 57, 39, 25, 42, 35, 52, 32, 11, 37, 22, 24, 20, 5, 50, 18, 60, 17, 28, 21, 47, 38, 12, 23, 29, 14, 43, 10, 4, 48, 6, 9, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.08", "10 0.14", "11 0.17", "12 0.36", "13 -0.29", "14 0.31", "15 0.31", "16 -0.07", "17 0.09", "18 -0.15", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.54", "23 -0.15", "24 0.12", "25 0.05", "26 -0.15", "27 0.1", "28 -0.15", "29 -0.01", "3 -0.28", "30 -0.15", "31 -0.15", "32 -0.01", "33 -0.15", "34 -0.15", "35 -0.11", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.4", "53 0.4", "54 0.15", "55 0.15", "6 -0.62", "7 -0.55", "8 -0.9", "9 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 { 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "5 1 32 33 34 35 rings", "5 2 9 10 13 16 rings", "5 3 17 23 28 29 rings", "6 14 15 18 19 20 21 rings", "6 24 25 26 27 30 31 rings", "6 5 6 11 12 14 15 rings" } } }, count { heavy-atom 35, 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 } } }