PC-Compounds ::= { { id { id cid 24231369 }, 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 { s, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 25, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 30 }, aid2 { 20, 23, 13, 14, 12, 24, 10, 11, 12, 22, 23, 46, 23, 24, 9, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 16, 17, 18, 19, 41, 20, 42, 21, 43, 21, 44, 24, 45, 26, 27, 28, 29, 30, 28, 47, 29, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 42, right 20, rtop 1, rbottom 24, 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 }, conformers { { x { { -6362, 10, -4 }, { 34913, 10, -4 }, { 20576, 10, -4 }, { 7337, 10, -4 }, { 1893, 10, -3 }, { -30707, 10, -4 }, { -12946, 10, -4 }, { 1132, 10, -3 }, { 12487, 10, -4 }, { 10889, 10, -4 }, { 21669, 10, -4 }, { 23163, 10, -4 }, { 3135, 10, -3 }, { 37129, 10, -4 }, { 29514, 10, -4 }, { 47204, 10, -4 }, { 18937, 10, -4 }, { 31972, 10, -4 }, { 49661, 10, -4 }, { 6044, 10, -4 }, { 42046, 10, -4 }, { -41486, 10, -4 }, { -17838, 10, -4 }, { 567, 10, -4 }, { -62976, 10, -4 }, { -54432, 10, -4 }, { -39283, 10, -4 }, { -65177, 10, -4 }, { -5003, 10, -3 }, { -74467, 10, -4 }, { 20254, 10, -4 }, { 2534, 10, -4 }, { 2631, 10, -4 }, { 16414, 10, -4 }, { 722, 10, -4 }, { 1484, 10, -3 }, { 3222, 10, -3 }, { 1978, 10, -3 }, { 25283, 10, -4 }, { 40367, 10, -4 }, { 53276, 10, -4 }, { 22191, 10, -4 }, { 2613, 10, -3 }, { 57516, 10, -4 }, { 43963, 10, -4 }, { -33186, 10, -4 }, { -56282, 10, -4 }, { -29471, 10, -4 }, { -7522, 10, -3 }, { -48209, 10, -4 }, { -82425, 10, -4 }, { -7139, 10, -3 }, { -7856, 10, -3 } }, y { { 18729, 10, -4 }, { -968, 10, -4 }, { -1748, 10, -3 }, { 13637, 10, -4 }, { -33092, 10, -4 }, { 11422, 10, -4 }, { 11692, 10, -4 }, { -55349, 10, -4 }, { -50022, 10, -4 }, { -42639, 10, -4 }, { -37987, 10, -4 }, { -21114, 10, -4 }, { -12339, 10, -4 }, { 10724, 10, -4 }, { 22146, 10, -4 }, { 11013, 10, -4 }, { 22101, 10, -4 }, { 33855, 10, -4 }, { 22723, 10, -4 }, { 18752, 10, -4 }, { 34143, 10, -4 }, { 72, 10, -2 }, { 13356, 10, -4 }, { 14492, 10, -4 }, { -1223, 10, -4 }, { 1136, 10, -3 }, { -117, 10, -3 }, { 715, 10, -3 }, { -5383, 10, -4 }, { -5727, 10, -4 }, { -61193, 10, -4 }, { -6168, 10, -3 }, { -46779, 10, -4 }, { -57412, 10, -4 }, { -38611, 10, -4 }, { -43988, 10, -4 }, { -40898, 10, -4 }, { -30259, 10, -4 }, { -963, 10, -3 }, { -17703, 10, -4 }, { 2224, 10, -4 }, { 2513, 10, -3 }, { 42849, 10, -4 }, { 22954, 10, -4 }, { 4326, 10, -3 }, { 1445, 10, -3 }, { 17887, 10, -4 }, { -5052, 10, -4 }, { 10445, 10, -4 }, { -12004, 10, -4 }, { 1797, 10, -4 }, { -736, 10, -3 }, { -15076, 10, -4 } }, z { { -21918, 10, -4 }, { -6566, 10, -4 }, { -19693, 10, -4 }, { 13199, 10, -4 }, { -2745, 10, -4 }, { -13802, 10, -4 }, { 2147, 10, -4 }, { -1892, 10, -4 }, { 12334, 10, -4 }, { -10234, 10, -4 }, { 1073, 10, -3 }, { -8209, 10, -4 }, { 916, 10, -4 }, { 366, 10, -4 }, { -211, 10, -3 }, { 1001, 10, -3 }, { -12127, 10, -4 }, { 5061, 10, -4 }, { 1718, 10, -3 }, { -10091, 10, -4 }, { 14706, 10, -4 }, { -5941, 10, -4 }, { -9757, 10, -4 }, { 3044, 10, -4 }, { 9725, 10, -4 }, { -9046, 10, -4 }, { 4998, 10, -4 }, { -1213, 10, -4 }, { 12831, 10, -4 }, { 18097, 10, -4 }, { -44, 10, -2 }, { -3391, 10, -4 }, { 15888, 10, -4 }, { 19371, 10, -4 }, { -10914, 10, -4 }, { -20346, 10, -4 }, { 11153, 10, -4 }, { 18226, 10, -4 }, { 9631, 10, -4 }, { 4035, 10, -4 }, { 11993, 10, -4 }, { -22063, 10, -4 }, { 3258, 10, -4 }, { 24677, 10, -4 }, { 20286, 10, -4 }, { -23176, 10, -4 }, { -1754, 10, -3 }, { 7515, 10, -4 }, { -3742, 10, -4 }, { 21256, 10, -4 }, { 18263, 10, -4 }, { 28482, 10, -4 }, { 14141, 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 "0171BDC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897135, 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 { 45721, 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 { "10316853 100 18337963371673337566", "10669705 251 17824846644489218603", "10763959 59 9367348128789956467", "11070050 100 18058713810702551808", "114674 6 18336550421743074166", "12107183 9 17623297070255321737", "12128747 34 18265612079446207621", "12422481 6 18261384611169682032", "12596602 18 17274545429366475377", "13533116 47 18342748394853952929", "14675020 138 18342167886815555640", "14863182 85 18334584559334870716", "15392192 104 17899724485820041441", "15419008 42 17896863393044717821", "17138139 8 17125036131153777030", "17349148 13 14345785029153747497", "17909252 39 18262243192465021817", "19319366 153 18201711881678589031", "1979834 28 18334862739997785885", "20511986 3 17632565072645393901", "20609170 109 16161259974638219290", "20775530 9 17977944588126861023", "21133410 38 18200875188534596495", "21285901 2 17676770881573249909", "21623969 137 18409449210953639377", "21703447 108 18270116803689974697", "22956985 138 17971466296435117282", "244849 19 17970892394003537277", "3178227 256 18411416207623398424", "345986 75 17773031952248513571", "394071 54 18201166464346321787", "4340502 62 18200876282880435332", "4353968 344 8717723781938090512", "5309563 4 18051687751075908494", "613672 6 17402023627387103654", "653340 110 17620468447368522818", "6700243 42 16371856132686212151", "7399639 24 18335125493265223308", "86090 222 18263662730564510530", "9658208 31 18124601036086343572", "9777508 108 17908696581700481768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 1378, 10, -2 }, { 63, 10, -1 }, { 176, 10, -2 }, { 2825, 10, -2 }, { 124, 10, -1 }, { -12, 10, -2 }, { -668, 10, -2 }, { 722, 10, -2 }, { -933, 10, -2 }, { 46, 10, -2 }, { 17, 10, -2 }, { -41, 10, -2 }, { 26, 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 { 1260606, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3267, 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, 115, 14, 89, 130, 126, 120, 64, 49, 97, 34, 35, 27, 41, 101, 32, 81, 56, 107, 17, 47, 24, 28, 42, 72, 11, 105, 63, 26, 131, 65, 124, 18, 37, 121, 83, 53, 77, 135, 122, 79, 8, 67, 142, 43, 125, 114, 138, 144, 31, 134, 58, 139, 61, 98, 60, 75, 109, 10, 95, 84, 22, 87, 21, 99, 136, 140, 123, 40, 71, 129, 9, 50, 59, 13, 92, 100, 91, 111, 117, 54, 88, 133, 70, 93, 23, 66, 132, 103, 73, 108, 128, 106, 96, 102, 51, 4, 7, 145, 45, 113, 118, 78, 5, 74, 25, 62, 119, 90, 55, 20, 12, 137, 6, 69, 57, 94, 19, 143, 85, 104, 48, 76, 116, 38, 52, 44, 68, 3, 86, 110, 80, 82, 46, 33, 30, 16, 127, 141, 39, 2, 15, 29, 112, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.24", "10 0.3", "11 0.3", "12 0.57", "13 0.34", "14 0.08", "15 0.03", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.12", "21 -0.15", "22 0.1", "23 0.64", "24 0.77", "25 -0.14", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.66", "50 0.15", "6 -0.55", "7 -0.66" } }, { 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 { 82, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 7 20 23 24 rings", "5 5 8 9 10 11 rings", "6 14 15 16 18 19 21 rings", "6 22 25 26 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }