PC-Compounds ::= { { id { id cid 221493 }, 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, 62, 63, 64, 65, 66, 67, 68, 69 }, element { 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 59, 16, 62, 25, 66, 29, 69, 29, 7, 11, 12, 20, 8, 15, 30, 9, 16, 31, 10, 13, 32, 14, 19, 23, 17, 21, 33, 13, 34, 35, 36, 18, 22, 37, 17, 38, 39, 18, 40, 41, 42, 43, 44, 24, 45, 46, 47, 48, 49, 26, 27, 50, 25, 51, 52, 53, 54, 55, 25, 56, 57, 58, 28, 60, 61, 63, 64, 65, 29, 67, 68 }, order { single, single, single, single, single, single, 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, 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 } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 12, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 15, bottom 8, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 9, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 19, bottom 14, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 21, bottom 17, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 13, bottom 6, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 22, bottom 18, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 18, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 11, top 26, bottom 27, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 22, bottom 24, below 58, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { -3172, 10, -4 }, { 23039, 10, -4 }, { 58836, 10, -4 }, { -74066, 10, -4 }, { -64428, 10, -4 }, { -10854, 10, -4 }, { -922, 10, -4 }, { 12311, 10, -4 }, { 19101, 10, -4 }, { 32789, 10, -4 }, { -22842, 10, -4 }, { -4494, 10, -4 }, { 9318, 10, -4 }, { 42177, 10, -4 }, { -9284, 10, -4 }, { 21669, 10, -4 }, { -23379, 10, -4 }, { 35445, 10, -4 }, { 40116, 10, -4 }, { -14807, 10, -4 }, { -36169, 10, -4 }, { 47888, 10, -4 }, { 306, 10, -2 }, { 45359, 10, -4 }, { 54764, 10, -4 }, { -47112, 10, -4 }, { -3475, 10, -3 }, { -60735, 10, -4 }, { -66395, 10, -4 }, { 1476, 10, -4 }, { 1007, 10, -3 }, { 2135, 10, -3 }, { -20304, 10, -4 }, { -10472, 10, -4 }, { 13906, 10, -4 }, { 7819, 10, -4 }, { 5088, 10, -3 }, { -5401, 10, -4 }, { -9497, 10, -4 }, { 17183, 10, -4 }, { -30681, 10, -4 }, { -26124, 10, -4 }, { 3439, 10, -3 }, { 42097, 10, -4 }, { 33721, 10, -4 }, { 48718, 10, -4 }, { -21502, 10, -4 }, { -6174, 10, -4 }, { -19931, 10, -4 }, { -39226, 10, -4 }, { 40239, 10, -4 }, { 55099, 10, -4 }, { 40208, 10, -4 }, { 25208, 10, -4 }, { 25043, 10, -4 }, { 50677, 10, -4 }, { 37099, 10, -4 }, { 63762, 10, -4 }, { 654, 10, -4 }, { -4833, 10, -3 }, { -44007, 10, -4 }, { 21814, 10, -4 }, { -29546, 10, -4 }, { -29803, 10, -4 }, { -44392, 10, -4 }, { 63321, 10, -4 }, { -67845, 10, -4 }, { -60434, 10, -4 }, { -77737, 10, -4 } }, y { { -17887, 10, -4 }, { 21741, 10, -4 }, { -11584, 10, -4 }, { -11438, 10, -4 }, { 9117, 10, -4 }, { -179, 10, -4 }, { 10482, 10, -4 }, { 10707, 10, -4 }, { -3361, 10, -4 }, { -3863, 10, -4 }, { 297, 10, -3 }, { -14136, 10, -4 }, { -14897, 10, -4 }, { 7504, 10, -4 }, { 23261, 10, -4 }, { 22013, 10, -4 }, { 1842, 10, -3 }, { 2137, 10, -3 }, { -17515, 10, -4 }, { 1791, 10, -4 }, { -337, 10, -3 }, { 4569, 10, -4 }, { -2018, 10, -4 }, { -20152, 10, -4 }, { -9026, 10, -4 }, { 1046, 10, -4 }, { -18617, 10, -4 }, { -5432, 10, -4 }, { -1517, 10, -4 }, { 7994, 10, -4 }, { 12744, 10, -4 }, { -501, 10, -3 }, { -217, 10, -4 }, { -21924, 10, -4 }, { -24465, 10, -4 }, { -15099, 10, -4 }, { 8043, 10, -4 }, { 30382, 10, -4 }, { 28329, 10, -4 }, { 31712, 10, -4 }, { 22443, 10, -4 }, { 22057, 10, -4 }, { 24407, 10, -4 }, { 28735, 10, -4 }, { -25832, 10, -4 }, { -17764, 10, -4 }, { -6148, 10, -4 }, { 1598, 10, -4 }, { 11298, 10, -4 }, { 58, 10, -4 }, { 4873, 10, -4 }, { 12363, 10, -4 }, { -1557, 10, -4 }, { 7148, 10, -4 }, { -10402, 10, -4 }, { -29746, 10, -4 }, { -21258, 10, -4 }, { -8946, 10, -4 }, { -26821, 10, -4 }, { 11937, 10, -4 }, { -1475, 10, -4 }, { 12718, 10, -4 }, { -22626, 10, -4 }, { -21806, 10, -4 }, { -23708, 10, -4 }, { -20212, 10, -4 }, { -1828, 10, -4 }, { -16299, 10, -4 }, { -8982, 10, -4 } }, z { { -12959, 10, -4 }, { -13901, 10, -4 }, { -21766, 10, -4 }, { 8067, 10, -4 }, { 8549, 10, -4 }, { 2356, 10, -4 }, { -2834, 10, -4 }, { 4977, 10, -4 }, { 3863, 10, -4 }, { 11699, 10, -4 }, { -6975, 10, -4 }, { 749, 10, -4 }, { 7596, 10, -4 }, { 6441, 10, -4 }, { -3354, 10, -4 }, { 274, 10, -4 }, { -7197, 10, -4 }, { 6925, 10, -4 }, { 10102, 10, -4 }, { 17249, 10, -4 }, { -3254, 10, -4 }, { -7594, 10, -4 }, { 26957, 10, -4 }, { -3946, 10, -4 }, { -8366, 10, -4 }, { -13187, 10, -4 }, { -2674, 10, -4 }, { -1063, 10, -3 }, { 2835, 10, -4 }, { -1329, 10, -3 }, { 15494, 10, -4 }, { -6748, 10, -4 }, { -17197, 10, -4 }, { 5477, 10, -4 }, { 4862, 10, -4 }, { 18434, 10, -4 }, { 13151, 10, -4 }, { -10707, 10, -4 }, { 6358, 10, -4 }, { 2706, 10, -4 }, { -82, 10, -4 }, { -17162, 10, -4 }, { 17411, 10, -4 }, { 2244, 10, -4 }, { 13244, 10, -4 }, { 16945, 10, -4 }, { 20707, 10, -4 }, { 23953, 10, -4 }, { 19018, 10, -4 }, { 6698, 10, -4 }, { -15374, 10, -4 }, { -10382, 10, -4 }, { 32226, 10, -4 }, { 29455, 10, -4 }, { 31277, 10, -4 }, { -4154, 10, -4 }, { -11072, 10, -4 }, { -2101, 10, -4 }, { -13231, 10, -4 }, { -1288, 10, -3 }, { -23407, 10, -4 }, { -17208, 10, -4 }, { -1142, 10, -3 }, { 6495, 10, -4 }, { -2105, 10, -4 }, { -21881, 10, -4 }, { -18165, 10, -4 }, { -11681, 10, -4 }, { 16826, 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 "0003613500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1062225, 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 { 71226, 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 { "10366900 7 17895196575686069992", "11796584 16 16415199030849086814", "11961588 58 16226056595611579716", "11963148 33 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81 18411697698935764436", "350125 39 18410575050688852237", "4093350 32 17561084730859654076", "4340502 62 16298376976817527080", "46194498 28 17530681030775157812", "465052 167 18408039602375829755", "5104073 3 18264754506834880993", "59755656 215 18410575054756895079" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56746, 10, -2 }, { 1481, 10, -2 }, { 226, 10, -2 }, { 158, 10, -2 }, { 1837, 10, -2 }, { 59, 10, -2 }, { -31, 10, -2 }, { -441, 10, -2 }, { 173, 10, -2 }, { -143, 10, -2 }, { 31, 10, -2 }, { -133, 10, -2 }, { -24, 10, -2 }, { 39, 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 { 1190714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3167, 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, 4, 3, 5, 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 { "14", "1 -0.68", "12 0.28", "16 0.28", "2 -0.68", "25 0.28", "28 0.06", "29 0.66", "3 -0.68", "4 -0.65", "5 -0.57", "59 0.4", "62 0.4", "66 0.4", "69 0.5" } }, { 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 { 62, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 27 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 29 anion", "5 6 7 11 15 17 rings", "6 10 14 19 22 24 25 rings", "6 6 7 8 9 12 13 rings", "6 8 9 10 14 16 18 rings" } } }, count { heavy-atom 29, atom-chiral 11, atom-chiral-def 11, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }