PC-Compounds ::= { { id { id cid 60010178 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 22, 22, 23, 24, 25, 27, 27, 27 }, aid2 { 13, 18, 25, 26, 15, 20, 38, 20, 21, 10, 27, 13, 15, 16, 14, 21, 32, 23, 24, 26, 26, 40, 41, 14, 28, 15, 29, 17, 20, 18, 19, 30, 31, 22, 33, 34, 23, 35, 36, 37, 24, 25, 39, 42, 43, 44 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 8, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 14, above 9, top 13, bottom 15, below 29, parity any, type tetrahedral }, planar { left 10, ltop -1, lbottom 7, right 23, rtop 24, rbottom 21, 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 }, conformers { { x { { -20421, 10, -4 }, { 50458, 10, -4 }, { -1492, 10, -3 }, { -34173, 10, -4 }, { -51626, 10, -4 }, { 19602, 10, -4 }, { 35799, 10, -4 }, { -21547, 10, -4 }, { 10075, 10, -4 }, { 41473, 10, -4 }, { 2918, 10, -3 }, { 29295, 10, -4 }, { -12158, 10, -4 }, { -3774, 10, -4 }, { -13811, 10, -4 }, { -33863, 10, -4 }, { -39492, 10, -4 }, { -33121, 10, -4 }, { -52748, 10, -4 }, { -41081, 10, -4 }, { 20256, 10, -4 }, { -6417, 10, -3 }, { 33633, 10, -4 }, { 37638, 10, -4 }, { 49631, 10, -4 }, { 34904, 10, -4 }, { 44959, 10, -4 }, { -7443, 10, -4 }, { -4464, 10, -4 }, { -40754, 10, -4 }, { -28654, 10, -4 }, { 12504, 10, -4 }, { -54466, 10, -4 }, { -52618, 10, -4 }, { -63299, 10, -4 }, { -73694, 10, -4 }, { -64739, 10, -4 }, { -38648, 10, -4 }, { 57743, 10, -4 }, { 20121, 10, -4 }, { 34058, 10, -4 }, { 54371, 10, -4 }, { 46797, 10, -4 }, { 40592, 10, -4 } }, y { { 4226, 10, -4 }, { -28071, 10, -4 }, { 18985, 10, -4 }, { -5429, 10, -4 }, { 6393, 10, -4 }, { 872, 10, -3 }, { 28525, 10, -4 }, { 4296, 10, -4 }, { 10678, 10, -4 }, { 16262, 10, -4 }, { -18202, 10, -4 }, { -41729, 10, -4 }, { 144, 10, -3 }, { 13173, 10, -4 }, { 13104, 10, -4 }, { -1344, 10, -4 }, { -7823, 10, -4 }, { -8503, 10, -4 }, { -15034, 10, -4 }, { 466, 10, -4 }, { 8722, 10, -4 }, { -5801, 10, -4 }, { 6286, 10, -4 }, { -7683, 10, -4 }, { -1106, 10, -3 }, { -29427, 10, -4 }, { 38829, 10, -4 }, { -8408, 10, -4 }, { 22546, 10, -4 }, { -7129, 10, -4 }, { -18399, 10, -4 }, { 1035, 10, -3 }, { -19147, 10, -4 }, { -23703, 10, -4 }, { -2243, 10, -4 }, { -11144, 10, -4 }, { 2977, 10, -4 }, { -446, 10, -3 }, { -4658, 10, -4 }, { -42969, 10, -4 }, { -5016, 10, -3 }, { 3748, 10, -3 }, { 38905, 10, -4 }, { 48427, 10, -4 } }, z { { 24349, 10, -4 }, { -94, 10, -2 }, { -19391, 10, -4 }, { -25756, 10, -4 }, { -16889, 10, -4 }, { 20374, 10, -4 }, { 2657, 10, -4 }, { -2176, 10, -4 }, { -989, 10, -4 }, { -1071, 10, -4 }, { 1466, 10, -4 }, { -853, 10, -4 }, { 852, 10, -3 }, { 2993, 10, -4 }, { -8888, 10, -4 }, { -3117, 10, -4 }, { 736, 10, -3 }, { 21221, 10, -4 }, { 6861, 10, -4 }, { -158, 10, -2 }, { 8185, 10, -4 }, { 10473, 10, -4 }, { 1714, 10, -4 }, { -1466, 10, -4 }, { -7379, 10, -4 }, { -228, 10, -3 }, { -716, 10, -4 }, { 7458, 10, -4 }, { 868, 10, -3 }, { 28947, 10, -4 }, { 22678, 10, -4 }, { -10865, 10, -4 }, { -316, 10, -3 }, { 13578, 10, -4 }, { 20796, 10, -4 }, { 9645, 10, -4 }, { 3989, 10, -4 }, { -34432, 10, -4 }, { -1055, 10, -3 }, { 3301, 10, -4 }, { -3884, 10, -4 }, { 4704, 10, -4 }, { -11504, 10, -4 }, { 2168, 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 "0393AEC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 58815, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66286, 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 { "10319926 262 13614524039043542550", "10670039 82 15140961721086074766", "10928967 22 17915461601784690630", "11049842 53 15358523152031023680", "12107183 9 17912102554974708553", "12633257 1 16487257677291164443", "13402501 40 18261403238512222131", "13533116 47 18202007650538660859", "13617811 41 15719112479313448043", "13911987 19 18121505923517951580", "13955234 65 18271240621101954104", "15537594 2 18059859488701806998", "19319366 153 18058727048087188860", "20645477 70 18335421283541212216", "20693207 138 18040999505636567948", "21033650 10 16371291021688870573", "22849339 104 16226629471271872723", "235170 7 18040711476423758046", "23557571 272 17385445440123633717", "23559900 14 17894633643186830932", "23598288 3 17630904698159989384", "239999 70 17967531315774769520", "345986 75 17631450064343065234", "34797466 226 17386015021480121533", "46194498 28 17677343821377729142", "621550 34 18335700602392261660", "7399639 24 18262511610984310804", "9709674 26 18262231127901971564" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50909, 10, -2 }, { 1355, 10, -2 }, { 349, 10, -2 }, { 19, 10, -1 }, { 451, 10, -2 }, { 47, 10, -2 }, { -9, 10, -2 }, { 487, 10, -2 }, { -145, 10, -2 }, { -83, 10, -1 }, { -36, 10, -2 }, { 29, 10, -1 }, { -24, 10, -2 }, { 15, 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 { 1053445, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2941, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 136, 243, 215, 133, 231, 267, 105, 200, 3, 87, 12, 100, 65, 53, 72, 244, 226, 59, 186, 57, 271, 198, 69, 255, 278, 221, 25, 39, 265, 168, 276, 150, 239, 250, 117, 184, 92, 4, 147, 159, 146, 272, 164, 129, 228, 16, 132, 199, 163, 189, 78, 194, 160, 47, 63, 134, 218, 249, 178, 156, 52, 275, 30, 263, 273, 141, 281, 157, 179, 76, 41, 55, 152, 209, 241, 64, 49, 106, 251, 219, 77, 230, 235, 180, 62, 66, 268, 222, 82, 274, 102, 96, 8, 93, 54, 237, 24, 29, 120, 256, 45, 125, 213, 89, 242, 238, 232, 104, 2, 36, 207, 260, 84, 40, 10, 245, 171, 90, 124, 197, 202, 227, 183, 204, 161, 233, 116, 257, 208, 75, 97, 220, 23, 122, 86, 190, 253, 58, 115, 71, 67, 113, 266, 83, 153, 201, 264, 234, 144, 270, 191, 70, 151, 188, 137, 5, 88, 154, 148, 225, 81, 51, 254, 203, 14, 140, 246, 123, 127, 130, 94, 108, 158, 114, 247, 79, 262, 162, 46, 99, 34, 95, 7, 119, 149, 98, 185, 135, 167, 211, 258, 38, 216, 60, 175, 169, 223, 11, 61, 44, 173, 26, 224, 138, 174, 103, 214, 193, 37, 236, 181, 182, 176, 229, 279, 6, 205, 217, 252, 192, 112, 126, 85, 166, 22, 170, 107, 196, 139, 269, 248, 17, 50, 155, 142, 259, 280, 43, 240, 165, 48, 80, 128, 172, 91, 187, 20, 109, 19, 32, 18, 261, 277, 27, 33, 195, 110, 143, 9, 131, 111, 121, 101, 177, 212, 28, 31, 56, 74, 15, 73, 21, 206, 118, 210, 42, 145, 35, 13, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.45", "10 -0.51", "11 -0.57", "12 -0.88", "13 0.44", "14 0.28", "15 0.58", "16 0.12", "17 -0.28", "18 0.37", "19 0.14", "2 -0.08", "20 0.71", "21 0.63", "23 0.54", "24 0.14", "25 -0.11", "26 0.46", "27 0.28", "3 -0.57", "32 0.37", "38 0.5", "39 0.15", "4 -0.65", "40 0.4", "41 0.4", "5 -0.57", "6 -0.57", "7 -0.22", "8 -0.39", "9 -0.65" } }, { 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 { 76, 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 { "13", "1 10 acceptor", "1 12 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 11 12 26 cation", "3 4 5 20 anion", "4 8 13 14 15 rings", "5 2 11 24 25 26 rings", "6 1 8 13 16 17 18 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }