PC-Compounds ::= { { id { id cid 54722207 }, 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 }, element { cl, cl, f, f, f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 28, 28, 28 }, aid2 { 15, 21, 18, 25, 25, 19, 23, 16, 25, 24, 38, 27, 28, 27, 12, 16, 22, 13, 14, 15, 17, 18, 16, 19, 29, 20, 21, 21, 30, 31, 32, 33, 24, 34, 35, 26, 36, 27, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 8, lbottom 23, right 26, rtop 37, rbottom 27, 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 }, conformers { { x { { -18577, 10, -4 }, { 3311, 10, -3 }, { -16919, 10, -4 }, { -51101, 10, -4 }, { -44757, 10, -4 }, { 29518, 10, -4 }, { -457, 10, -2 }, { 57384, 10, -4 }, { 37558, 10, -4 }, { 24031, 10, -4 }, { -36143, 10, -4 }, { -25475, 10, -4 }, { -18317, 10, -4 }, { -5889, 10, -4 }, { -2437, 10, -3 }, { -35961, 10, -4 }, { 5946, 10, -4 }, { -5629, 10, -4 }, { 1804, 10, -3 }, { 6464, 10, -4 }, { 183, 10, -2 }, { -4636, 10, -3 }, { 33035, 10, -4 }, { 46058, 10, -4 }, { -42522, 10, -4 }, { 46674, 10, -4 }, { 34614, 10, -4 }, { 2699, 10, -3 }, { 5714, 10, -4 }, { 6499, 10, -4 }, { -42444, 10, -4 }, { -48696, 10, -4 }, { -55362, 10, -4 }, { 3433, 10, -3 }, { 25155, 10, -4 }, { -32334, 10, -4 }, { 56265, 10, -4 }, { 65141, 10, -4 }, { 30613, 10, -4 }, { 24219, 10, -4 }, { 18343, 10, -4 } }, y { { 8423, 10, -4 }, { -37305, 10, -4 }, { -37695, 10, -4 }, { 33687, 10, -4 }, { 23594, 10, -4 }, { -8196, 10, -4 }, { 1161, 10, -3 }, { -1877, 10, -4 }, { 39205, 10, -4 }, { 21842, 10, -4 }, { -629, 10, -3 }, { -1446, 10, -3 }, { -10346, 10, -4 }, { -16822, 10, -4 }, { 367, 10, -4 }, { 2776, 10, -4 }, { -9439, 10, -4 }, { -30454, 10, -4 }, { -15689, 10, -4 }, { -36703, 10, -4 }, { -29321, 10, -4 }, { -7768, 10, -4 }, { -1805, 10, -4 }, { 5413, 10, -4 }, { 24336, 10, -4 }, { 18168, 10, -4 }, { 26199, 10, -4 }, { 48549, 10, -4 }, { 1204, 10, -4 }, { -47333, 10, -4 }, { -3767, 10, -4 }, { -18396, 10, -4 }, { -2336, 10, -4 }, { -9477, 10, -4 }, { 4847, 10, -4 }, { 27736, 10, -4 }, { 23196, 10, -4 }, { 3803, 10, -4 }, { 58533, 10, -4 }, { 48454, 10, -4 }, { 46207, 10, -4 } }, z { { 1779, 10, -3 }, { 10243, 10, -4 }, { 3239, 10, -4 }, { -131, 10, -4 }, { 18056, 10, -4 }, { 353, 10, -3 }, { -1224, 10, -4 }, { -9919, 10, -4 }, { -2334, 10, -4 }, { 4626, 10, -4 }, { -13092, 10, -4 }, { -13282, 10, -4 }, { -2783, 10, -4 }, { 356, 10, -4 }, { 4059, 10, -4 }, { -2903, 10, -4 }, { 455, 10, -4 }, { 3302, 10, -4 }, { 3495, 10, -4 }, { 6345, 10, -4 }, { 6442, 10, -4 }, { -23196, 10, -4 }, { -8668, 10, -4 }, { -6868, 10, -4 }, { 4705, 10, -4 }, { -2737, 10, -4 }, { 391, 10, -4 }, { 101, 10, -4 }, { -1753, 10, -4 }, { 8617, 10, -4 }, { -3258, 10, -3 }, { -24249, 10, -4 }, { -2024, 10, -3 }, { -16425, 10, -4 }, { -12345, 10, -4 }, { 2584, 10, -4 }, { -1897, 10, -4 }, { -8433, 10, -4 }, { -2492, 10, -4 }, { 10686, 10, -4 }, { -6181, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342FE9F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 687394, 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 { 35523, 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 { "10439779 11 18340189870066862528", "13583140 156 17901678068758295571", "13590594 115 17617099101328360970", "13878862 14 17899396624548018949", "13965767 371 17967802869471601614", "14117953 113 17694216669278063653", "14251764 38 18196936793364458468", "14790565 3 18410017623847180137", "14848178 96 18263638627524329484", "15475509 8 17839472090026259846", "17980427 23 18126822942500504050", "20510252 161 17833554870405625090", "20567600 9 18410570665569090228", "21033648 29 16226332482899603559", "22122407 14 17905057954422816945", "23559900 14 18269558407340357686", "24771293 8 18198040527457238034", "283562 15 17901667390705836914", "38570 142 18126307266924536071", "437795 70 17770812060084779724", "474 4 18337389323229303659", "48014 12 16673309626131525396", "5252454 2 18113902671577440246", "59124914 9 18408045096155660738", "6034566 193 18042422372288102381", "6371009 1 18265872813518923380", "9981440 41 18120643880240763498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51884, 10, -2 }, { 1105, 10, -2 }, { 586, 10, -2 }, { 132, 10, -2 }, { 153, 10, -2 }, { 226, 10, -2 }, { 2, 10, -1 }, { 925, 10, -2 }, { 282, 10, -2 }, { -401, 10, -2 }, { -165, 10, -2 }, { 15, 10, -1 }, { -8, 10, -2 }, { -212, 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 { 1085559, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 51, 104, 47, 67, 4, 18, 9, 101, 23, 92, 100, 106, 28, 77, 15, 7, 63, 83, 31, 86, 27, 34, 37, 82, 68, 29, 11, 91, 72, 13, 79, 69, 85, 38, 89, 44, 39, 53, 19, 52, 81, 14, 1, 36, 10, 21, 45, 40, 60, 24, 97, 94, 71, 32, 17, 22, 48, 26, 25, 50, 62, 41, 98, 61, 33, 59, 3, 95, 20, 102, 5, 108, 58, 73, 54, 42, 105, 76, 30, 66, 35, 103, 12, 80, 87, 78, 57, 16, 109, 99, 107, 56, 70, 43, 8, 110, 84, 65, 88, 49, 55, 6, 90, 96, 74, 93, 46, 75, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.12", "10 -0.57", "11 0.31", "12 -0.71", "13 0.23", "14 0.05", "15 0.12", "16 -0.09", "17 -0.15", "18 0.19", "19 0.08", "2 -0.18", "20 -0.15", "21 0.18", "22 0.26", "23 0.42", "24 -0.06", "25 0.96", "26 -0.14", "27 0.71", "28 0.28", "29 0.15", "3 -0.19", "30 0.15", "37 0.15", "38 0.45", "4 -0.34", "5 -0.34", "6 -0.36", "7 -0.34", "8 -0.53", "9 -0.43" } }, { 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 { 8, 10, 0 } }, { 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 10 acceptor", "1 12 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 11 12 13 15 16 rings", "6 14 17 18 19 20 21 rings" } } }, count { heavy-atom 28, 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 5 } } }