PC-Compound ::= { id { id cid 5743 }, 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 }, element { f, o, 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, 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, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 10, 11, 50, 15, 52, 21, 26, 57, 28, 8, 11, 13, 18, 9, 12, 29, 10, 17, 30, 15, 16, 14, 21, 14, 31, 32, 15, 33, 34, 22, 35, 36, 20, 23, 24, 19, 37, 38, 39, 40, 41, 20, 42, 43, 25, 26, 44, 45, 46, 47, 48, 49, 27, 51, 28, 53, 54, 55, 28, 56 }, order { single, single, single, single, single, double, single, single, 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, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 11, bottom 13, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 7, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 12, bottom 22, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 13, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 20, bottom 23, below 24, 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 }, conformers { { x { { 13287, 10, -4 }, { -29785, 10, -4 }, { 2867, 10, -4 }, { -52894, 10, -4 }, { -56113, 10, -4 }, { 61923, 10, -4 }, { -1812, 10, -3 }, { -9003, 10, -4 }, { 492, 10, -3 }, { 12088, 10, -4 }, { -31045, 10, -4 }, { -17741, 10, -4 }, { -1124, 10, -3 }, { -32127, 10, -4 }, { 3184, 10, -4 }, { 26876, 10, -4 }, { 13175, 10, -4 }, { -20976, 10, -4 }, { 2747, 10, -3 }, { 34041, 10, -4 }, { -43286, 10, -4 }, { -38061, 10, -4 }, { 27827, 10, -4 }, { 3391, 10, -3 }, { 45244, 10, -4 }, { -43073, 10, -4 }, { 45058, 10, -4 }, { 51592, 10, -4 }, { -7347, 10, -4 }, { 3866, 10, -4 }, { -17242, 10, -4 }, { -14493, 10, -4 }, { -10443, 10, -4 }, { -16989, 10, -4 }, { -38274, 10, -4 }, { 7437, 10, -4 }, { 8441, 10, -4 }, { 13362, 10, -4 }, { -27185, 10, -4 }, { -26252, 10, -4 }, { -11906, 10, -4 }, { 27515, 10, -4 }, { 32994, 10, -4 }, { -48104, 10, -4 }, { -38839, 10, -4 }, { -31866, 10, -4 }, { 21156, 10, -4 }, { 25519, 10, -4 }, { 38015, 10, -4 }, { -27533, 10, -4 }, { 29684, 10, -4 }, { 8491, 10, -4 }, { 4999, 10, -3 }, { -39317, 10, -4 }, { -36982, 10, -4 }, { 49607, 10, -4 }, { -5915, 10, -3 } }, y { { 906, 10, -4 }, { -2132, 10, -4 }, { 21297, 10, -4 }, { -598, 10, -4 }, { 23761, 10, -4 }, { 1011, 10, -4 }, { 1572, 10, -4 }, { -10629, 10, -4 }, { -9308, 10, -4 }, { 3314, 10, -4 }, { -3416, 10, -4 }, { -22571, 10, -4 }, { 13861, 10, -4 }, { -18333, 10, -4 }, { 16068, 10, -4 }, { 4785, 10, -4 }, { -22069, 10, -4 }, { 4061, 10, -4 }, { -20792, 10, -4 }, { -8523, 10, -4 }, { 4565, 10, -4 }, { -27767, 10, -4 }, { 7849, 10, -4 }, { 16276, 10, -4 }, { -9671, 10, -4 }, { 19185, 10, -4 }, { 15196, 10, -4 }, { 2102, 10, -4 }, { -11522, 10, -4 }, { -8187, 10, -4 }, { -24488, 10, -4 }, { -31705, 10, -4 }, { 12796, 10, -4 }, { 22947, 10, -4 }, { -19286, 10, -4 }, { 23829, 10, -4 }, { -30626, 10, -4 }, { -24364, 10, -4 }, { -3763, 10, -4 }, { 1354, 10, -3 }, { 4524, 10, -4 }, { -2022, 10, -3 }, { -29903, 10, -4 }, { -24518, 10, -4 }, { -37925, 10, -4 }, { -28228, 10, -4 }, { 1591, 10, -4 }, { 18288, 10, -4 }, { 6132, 10, -4 }, { 6895, 10, -4 }, { 26233, 10, -4 }, { 29226, 10, -4 }, { -19274, 10, -4 }, { 25007, 10, -4 }, { 21369, 10, -4 }, { 23856, 10, -4 }, { 19091, 10, -4 } }, z { { 12721, 10, -4 }, { 18253, 10, -4 }, { -14984, 10, -4 }, { -4983, 10, -4 }, { 752, 10, -3 }, { 16437, 10, -4 }, { -2983, 10, -4 }, { -426, 10, -4 }, { -6794, 10, -4 }, { -879, 10, -4 }, { 4132, 10, -4 }, { -4254, 10, -4 }, { 3311, 10, -4 }, { -259, 10, -4 }, { -1796, 10, -4 }, { -6239, 10, -4 }, { -4311, 10, -4 }, { -18055, 10, -4 }, { -9439, 10, -4 }, { -3654, 10, -4 }, { 704, 10, -4 }, { 10164, 10, -4 }, { -21363, 10, -4 }, { 845, 10, -4 }, { 365, 10, -3 }, { 4626, 10, -4 }, { 8138, 10, -4 }, { 9919, 10, -4 }, { 10436, 10, -4 }, { -1763, 10, -3 }, { -15038, 10, -4 }, { 841, 10, -4 }, { 14179, 10, -4 }, { 1301, 10, -4 }, { -9304, 10, -4 }, { 4689, 10, -4 }, { -9268, 10, -4 }, { 6427, 10, -4 }, { -2253, 10, -3 }, { -19544, 10, -4 }, { -24112, 10, -4 }, { -20385, 10, -4 }, { -6836, 10, -4 }, { 13061, 10, -4 }, { 6143, 10, -4 }, { 19181, 10, -4 }, { -27363, 10, -4 }, { -23713, 10, -4 }, { -2509, 10, -3 }, { 20873, 10, -4 }, { -305, 10, -4 }, { -15149, 10, -4 }, { 5365, 10, -4 }, { -3823, 10, -4 }, { 13368, 10, -4 }, { 12804, 10, -4 }, { 15491, 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 "0000166F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 983968, 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 { 61002, 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 { "10863032 1 18411991260314631359", "10906281 52 18187661214667282980", "11132069 177 18409452496250108550", "11370993 70 18343865506619410939", "11405975 8 18187368735256385840", "11961588 58 13038608679331392464", "12035758 1 18187656760881402577", "12236239 1 17894627088776528032", "12403259 118 18411417353683243082", "12403814 3 17821727247689132117", "12422481 6 18410289182092219874", "12553582 1 18338817691685769637", "12616971 3 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{ 64, 10, -2 }, { -2, 10, -1 }, { 29, 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 { 1173076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2954, 10, -1 } } } } }, data { { 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 -0.34", "10 0.34", "11 0.34", "15 0.28", "16 0.28", "19 0.14", "2 -0.68", "20 -0.28", "21 0.45", "24 -0.29", "25 -0.14", "26 0.34", "27 -0.14", "28 0.54", "3 -0.68", "4 -0.57", "5 -0.68", "50 0.4", "51 0.15", "52 0.4", "53 0.15", "56 0.15", "57 0.4", "6 -0.57" } }, { 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 { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "12", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "5 7 8 11 12 14 rings", "6 16 20 24 25 27 28 rings", "6 7 8 9 10 13 15 rings", "6 9 10 16 17 19 20 rings" } } }, count { heavy-atom 28, 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 9 } }