PC-Compound ::= { id { id cid 56433547 }, 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, 59, 60, 61 }, element { cl, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 14, 19, 21, 11, 13, 19, 15, 16, 21, 17, 18, 23, 14, 20, 48, 10, 11, 14, 31, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 18, 41, 42, 17, 40, 43, 44, 45, 46, 47, 22, 21, 49, 50, 24, 51, 52, 25, 26, 27, 53, 54, 28, 55, 29, 56, 57, 58, 59, 30, 30, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 76151, 10, -4 }, { -27965, 10, -4 }, { -57469, 10, -4 }, { -3459, 10, -4 }, { -55328, 10, -4 }, { 15215, 10, -4 }, { 42467, 10, -4 }, { -19742, 10, -4 }, { -42408, 10, -4 }, { -42431, 10, -4 }, { -54235, 10, -4 }, { -44027, 10, -4 }, { -56081, 10, -4 }, { -29422, 10, -4 }, { 21461, 10, -4 }, { 23783, 10, -4 }, { 34361, 10, -4 }, { 36675, 10, -4 }, { -5613, 10, -3 }, { -6318, 10, -4 }, { 1837, 10, -4 }, { -55258, 10, -4 }, { 5545, 10, -3 }, { -5628, 10, -3 }, { 58898, 10, -4 }, { 65002, 10, -4 }, { -56096, 10, -4 }, { 71898, 10, -4 }, { 78003, 10, -4 }, { 81449, 10, -4 }, { -43422, 10, -4 }, { -50757, 10, -4 }, { -33234, 10, -4 }, { -63614, 10, -4 }, { -53448, 10, -4 }, { -34947, 10, -4 }, { -45143, 10, -4 }, { -5667, 10, -3 }, { -65368, 10, -4 }, { 28543, 10, -4 }, { 18705, 10, -4 }, { 17339, 10, -4 }, { 17714, 10, -4 }, { 40606, 10, -4 }, { 29498, 10, -4 }, { 40517, 10, -4 }, { 39373, 10, -4 }, { -21933, 10, -4 }, { -6349, 10, -4 }, { -2608, 10, -4 }, { -45747, 10, -4 }, { -63493, 10, -4 }, { -47995, 10, -4 }, { -65544, 10, -4 }, { 51551, 10, -4 }, { 62702, 10, -4 }, { -64508, 10, -4 }, { -56831, 10, -4 }, { -46814, 10, -4 }, { 85452, 10, -4 }, { 91619, 10, -4 } }, y { { -26842, 10, -4 }, { -13, 10, -2 }, { -21373, 10, -4 }, { 22757, 10, -4 }, { -531, 10, -4 }, { 12953, 10, -4 }, { 329, 10, -3 }, { 18311, 10, -4 }, { 17682, 10, -4 }, { 25273, 10, -4 }, { 8002, 10, -4 }, { 15884, 10, -4 }, { 6715, 10, -4 }, { 10356, 10, -4 }, { 592, 10, -3 }, { 15737, 10, -4 }, { 4905, 10, -4 }, { 7413, 10, -4 }, { -14456, 10, -4 }, { 13711, 10, -4 }, { 16914, 10, -4 }, { -21207, 10, -4 }, { -1697, 10, -4 }, { -36282, 10, -4 }, { -1071, 10, -3 }, { 2311, 10, -4 }, { -43621, 10, -4 }, { -15715, 10, -4 }, { -2692, 10, -4 }, { -11707, 10, -4 }, { 24975, 10, -4 }, { 32422, 10, -4 }, { 31122, 10, -4 }, { 13656, 10, -4 }, { 2118, 10, -4 }, { 9845, 10, -4 }, { 21769, 10, -4 }, { -231, 10, -4 }, { 12542, 10, -4 }, { 25442, 10, -4 }, { -465, 10, -3 }, { 9505, 10, -4 }, { 16774, 10, -4 }, { 7824, 10, -4 }, { -4628, 10, -4 }, { 1272, 10, -4 }, { 17856, 10, -4 }, { 27962, 10, -4 }, { 2949, 10, -4 }, { 19275, 10, -4 }, { -18671, 10, -4 }, { -17633, 10, -4 }, { -39991, 10, -4 }, { -38928, 10, -4 }, { -14069, 10, -4 }, { 9436, 10, -4 }, { -40524, 10, -4 }, { -54424, 10, -4 }, { -41601, 10, -4 }, { 457, 10, -4 }, { -15519, 10, -4 } }, z { { 21998, 10, -4 }, { -3174, 10, -4 }, { 16062, 10, -4 }, { 639, 10, -3 }, { 6018, 10, -4 }, { -3367, 10, -4 }, { -1978, 10, -4 }, { -12648, 10, -4 }, { -4835, 10, -4 }, { 8475, 10, -4 }, { -5902, 10, -4 }, { 20448, 10, -4 }, { 1871, 10, -3 }, { -6758, 10, -4 }, { -14593, 10, -4 }, { 813, 10, -3 }, { 10126, 10, -4 }, { -14787, 10, -4 }, { 5934, 10, -4 }, { -15378, 10, -4 }, { -3092, 10, -4 }, { -7521, 10, -4 }, { -1227, 10, -4 }, { -5972, 10, -4 }, { 8845, 10, -4 }, { -1057, 10, -3 }, { -19307, 10, -4 }, { 9576, 10, -4 }, { -9837, 10, -4 }, { 233, 10, -4 }, { -12984, 10, -4 }, { 8468, 10, -4 }, { 966, 10, -3 }, { -6553, 10, -4 }, { -15068, 10, -4 }, { 21613, 10, -4 }, { 29622, 10, -4 }, { 27147, 10, -4 }, { 18614, 10, -4 }, { 6259, 10, -4 }, { -13583, 10, -4 }, { -24065, 10, -4 }, { 17187, 10, -4 }, { 18659, 10, -4 }, { 12532, 10, -4 }, { -23023, 10, -4 }, { -16781, 10, -4 }, { -14944, 10, -4 }, { -17299, 10, -4 }, { -24018, 10, -4 }, { -123, 10, -2 }, { -13801, 10, -4 }, { 192, 10, -4 }, { -72, 10, -3 }, { 16123, 10, -4 }, { -18443, 10, -4 }, { -25588, 10, -4 }, { -1771, 10, -3 }, { -24745, 10, -4 }, { -17087, 10, -4 }, { 684, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D1B8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 737365, 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 { 45671, 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 { "10299344 5 18187651271575639904", "10930396 42 17632589223931977497", "11963148 33 18336822001500776486", "125118 31 11887661880781869394", "12895837 130 8574717914445830763", "13560911 23 17775002375954586945", "13782708 43 18412823616265166764", "14178184 131 18342736364165916679", "14344974 204 18130508646910381943", "14856354 85 18202283580602277237", "15183329 4 17313105246407637202", "15352257 5 18333452019614186578", "16126227 98 8285936700291274711", "17324776 126 17840011172815152791", "17780758 139 18202007616706741617", "20567600 247 18040152894853016368", "21585483 132 17822557378905780818", "21774942 28 8502383234834995262", "21781051 124 18130798837414219094", "23522609 53 18117590403608039492", "23559900 14 15430332359547266876", "2747138 104 17632860807266695224", "2748736 6 10735877270501778082", "3504750 166 18262233296728886460", "3711267 37 11959432558262565362", "393628 194 10015585029871930003", "397830 11 18059847420133933552", "406291 66 18196368337574843423", "44426701 291 17555978663522436327", "445580 204 9151179748379425631", "45377200 153 18271818917295810246", "484985 159 18341043100006940495", "5104073 3 17989202689715810480", "5719381 36 18187633692412135250", "6009941 240 17703514290084850033", "8863177 126 18341890848318625416", "9962374 69 17676765380817421994", "999808 66 17313117331992291369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58172, 10, -2 }, { 2558, 10, -2 }, { 361, 10, -2 }, { 186, 10, -2 }, { 3018, 10, -2 }, { 429, 10, -2 }, { -46, 10, -2 }, { 1953, 10, -2 }, { -523, 10, -2 }, { -77, 10, -1 }, { 54, 10, -2 }, { -23, 10, -2 }, { 48, 10, -2 }, { -446, 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 { 1196177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 333, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 83, 77, 8, 81, 106, 29, 38, 80, 71, 76, 12, 92, 113, 5, 104, 89, 109, 58, 82, 93, 57, 111, 16, 55, 75, 84, 47, 50, 42, 19, 105, 91, 100, 24, 51, 90, 112, 116, 102, 94, 98, 88, 66, 40, 103, 11, 108, 18, 37, 43, 2, 85, 64, 73, 69, 72, 32, 65, 39, 36, 17, 23, 78, 25, 15, 52, 96, 41, 20, 95, 79, 67, 31, 53, 26, 63, 59, 13, 14, 33, 6, 44, 7, 22, 110, 114, 9, 107, 61, 60, 87, 54, 101, 27, 99, 97, 62, 68, 45, 56, 74, 46, 35, 3, 28, 10, 70, 34, 30, 115, 48, 21, 4, 86, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.18", "11 0.3", "13 0.3", "14 0.57", "15 0.3", "16 0.3", "17 0.37", "18 0.37", "19 0.57", "2 -0.57", "20 0.36", "21 0.57", "22 0.06", "23 0.1", "25 -0.15", "26 -0.15", "28 0.18", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.57", "48 0.37", "5 -0.66", "55 0.15", "56 0.15", "6 -0.66", "60 0.15", "61 0.15", "7 -0.84", "8 -0.73", "9 0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 114, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 8 donor", "6 23 25 26 28 29 30 rings", "6 5 9 10 11 12 13 rings", "6 6 7 15 16 17 18 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 } }