PC-Compounds ::= { { id { id cid 9880 }, 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, 56, 57, 58 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 25, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 24, 16, 28, 23, 26, 28, 7, 8, 18, 20, 11, 14, 30, 12, 13, 31, 10, 15, 16, 22, 11, 17, 32, 21, 33, 13, 23, 34, 35, 36, 15, 37, 38, 39, 40, 19, 26, 19, 41, 42, 24, 25, 43, 44, 45, 46, 47, 24, 48, 49, 50, 51, 25, 52, 27, 53, 54, 55, 29, 56, 57, 58 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 18, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 11, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 13, bottom 12, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 16, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 17, bottom 11, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 21, bottom 10, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 13, bottom 23, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 9, bottom 19, below 26, parity clockwise, 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, 56, 57, 58 }, conformers { { x { { 33129, 10, -4 }, { -32129, 10, -4 }, { 64491, 10, -4 }, { -5303, 10, -3 }, { -53256, 10, -4 }, { 26617, 10, -4 }, { 11296, 10, -4 }, { 32595, 10, -4 }, { -18278, 10, -4 }, { -9902, 10, -4 }, { 45, 10, -2 }, { 4609, 10, -3 }, { 33844, 10, -4 }, { 3259, 10, -4 }, { -11547, 10, -4 }, { -31969, 10, -4 }, { -1882, 10, -3 }, { 33186, 10, -4 }, { -33157, 10, -4 }, { 29187, 10, -4 }, { 1253, 10, -3 }, { -19544, 10, -4 }, { 52939, 10, -4 }, { 25443, 10, -4 }, { 45196, 10, -4 }, { -43651, 10, -4 }, { -43357, 10, -4 }, { -43455, 10, -4 }, { -42208, 10, -4 }, { 10612, 10, -4 }, { 30439, 10, -4 }, { -9233, 10, -4 }, { 4204, 10, -4 }, { 52686, 10, -4 }, { 30205, 10, -4 }, { 32525, 10, -4 }, { 3964, 10, -4 }, { 7491, 10, -4 }, { -11975, 10, -4 }, { -16644, 10, -4 }, { -16579, 10, -4 }, { -17613, 10, -4 }, { -39253, 10, -4 }, { -37189, 10, -4 }, { 39915, 10, -4 }, { 25732, 10, -4 }, { 24276, 10, -4 }, { 7519, 10, -4 }, { -986, 10, -3 }, { -2475, 10, -3 }, { -25123, 10, -4 }, { 49948, 10, -4 }, { -38768, 10, -4 }, { -38155, 10, -4 }, { -53664, 10, -4 }, { -40977, 10, -4 }, { -33719, 10, -4 }, { -51306, 10, -4 } }, y { { 35541, 10, -4 }, { -3295, 10, -4 }, { -5592, 10, -4 }, { -566, 10, -4 }, { 5725, 10, -4 }, { -4173, 10, -4 }, { -4133, 10, -4 }, { -17648, 10, -4 }, { -2646, 10, -4 }, { 9074, 10, -4 }, { 9153, 10, -4 }, { -18027, 10, -4 }, { -22123, 10, -4 }, { -16392, 10, -4 }, { -15833, 10, -4 }, { 556, 10, -4 }, { 21238, 10, -4 }, { 7971, 10, -4 }, { 15927, 10, -4 }, { -256, 10, -3 }, { 2108, 10, -3 }, { -2282, 10, -4 }, { -5489, 10, -4 }, { 20486, 10, -4 }, { 7098, 10, -4 }, { -6646, 10, -4 }, { -2168, 10, -3 }, { -68, 10, -4 }, { -4697, 10, -4 }, { -4601, 10, -4 }, { -25466, 10, -4 }, { 7901, 10, -4 }, { 9704, 10, -4 }, { -26028, 10, -4 }, { -15619, 10, -4 }, { -32676, 10, -4 }, { -17218, 10, -4 }, { -25636, 10, -4 }, { -17084, 10, -4 }, { -24487, 10, -4 }, { 29367, 10, -4 }, { 25189, 10, -4 }, { 192, 10, -2 }, { 20815, 10, -4 }, { -3248, 10, -4 }, { 7045, 10, -4 }, { -10474, 10, -4 }, { 30728, 10, -4 }, { -2521, 10, -4 }, { 6654, 10, -4 }, { -10929, 10, -4 }, { 15562, 10, -4 }, { -2532, 10, -3 }, { -25714, 10, -4 }, { -25367, 10, -4 }, { -15553, 10, -4 }, { 259, 10, -4 }, { -2089, 10, -4 } }, z { { -4767, 10, -4 }, { -12173, 10, -4 }, { -11667, 10, -4 }, { 12702, 10, -4 }, { -14616, 10, -4 }, { 6527, 10, -4 }, { 3111, 10, -4 }, { 2555, 10, -4 }, { 8067, 10, -4 }, { 228, 10, -3 }, { 7589, 10, -4 }, { -3975, 10, -4 }, { -11786, 10, -4 }, { 8145, 10, -4 }, { 3864, 10, -4 }, { 1544, 10, -4 }, { 4667, 10, -4 }, { -575, 10, -4 }, { 2595, 10, -4 }, { 21758, 10, -4 }, { 3163, 10, -4 }, { 23566, 10, -4 }, { -7599, 10, -4 }, { -52, 10, -3 }, { -6626, 10, -4 }, { 7567, 10, -4 }, { 7, 10, -1 }, { -19098, 10, -4 }, { -33298, 10, -4 }, { -789, 10, -3 }, { 978, 10, -3 }, { -8664, 10, -4 }, { 18525, 10, -4 }, { -733, 10, -4 }, { -19641, 10, -4 }, { -13876, 10, -4 }, { 19037, 10, -4 }, { 4062, 10, -4 }, { -7025, 10, -4 }, { 8197, 10, -4 }, { -2319, 10, -4 }, { 14817, 10, -4 }, { 11093, 10, -4 }, { -6317, 10, -4 }, { 2397, 10, -3 }, { 25707, 10, -4 }, { 27521, 10, -4 }, { 3499, 10, -4 }, { 28623, 10, -4 }, { 27149, 10, -4 }, { 27293, 10, -4 }, { -11474, 10, -4 }, { -2214, 10, -4 }, { 157, 10, -2 }, { 7134, 10, -4 }, { -33552, 10, -4 }, { -38072, 10, -4 }, { -38777, 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 "0000269800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1025516, 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 { 35612, 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 { "10498660 4 17240197716374148100", "11578080 2 17095788993412104300", "11595378 159 13190607322464902055", "12236239 1 17703799123430106129", "12403259 415 17821727260563750325", "12553582 1 18412539916263353456", "12616971 3 17917717923955558645", "13224815 77 18187364337378647433", "13583140 156 17240474819337817787", "13782708 43 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{ { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.14", "11 0.14", "12 -0.1", "13 -0.2", "16 0.34", "18 -0.14", "2 -0.43", "21 -0.29", "23 0.56", "24 0.14", "25 -0.14", "26 0.45", "27 0.06", "28 0.66", "29 0.06", "3 -0.57", "31 0.1", "34 0.1", "35 0.1", "36 0.1", "4 -0.57", "48 0.15", "5 -0.57", "52 0.15", "6 0.23", "8 -0.19" } }, { 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 { 42, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 9 10 16 17 19 rings", "6 6 7 11 18 21 24 rings", "6 7 9 10 11 14 15 rings", "7 6 8 12 13 18 23 25 rings" } } }, count { heavy-atom 29, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }