PC-Compounds ::= { { id { id cid 25244640 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { s, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42 }, aid2 { 6, 7, 8, 42, 17, 72, 21, 75, 30, 81, 34, 34, 35, 82, 37, 38, 39, 40, 12, 16, 17, 25, 13, 20, 43, 14, 21, 44, 15, 18, 45, 19, 24, 28, 22, 26, 46, 18, 47, 48, 49, 23, 27, 50, 22, 51, 52, 23, 53, 54, 55, 56, 57, 29, 58, 59, 60, 61, 62, 31, 32, 63, 30, 64, 65, 66, 67, 68, 30, 69, 70, 71, 33, 73, 74, 76, 77, 78, 34, 79, 80, 36, 83, 84, 37, 85, 86, 87, 88, 41, 89, 90, 91, 92, 93, 94, 95, 96, 42, 97, 98, 99, 100 }, order { single, double, double, 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, 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 11, above 12, top 16, bottom 17, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 13, bottom 20, below 43, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 44, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 15, bottom 18, below 45, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 24, bottom 19, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 11, top 22, bottom 26, below 46, parity any, type tetrahedral }, tetrahedral { center 17, above 2, top 18, bottom 11, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 15, top 27, bottom 23, below 50, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 23, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 16, top 31, bottom 32, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 4, top 27, bottom 29, below 71, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { -99083, 10, -4 }, { 30638, 10, -4 }, { 55342, 10, -4 }, { 84737, 10, -4 }, { -37057, 10, -4 }, { -112693, 10, -4 }, { -89258, 10, -4 }, { -94535, 10, -4 }, { -43744, 10, -4 }, { -73813, 10, -4 }, { 29741, 10, -4 }, { 3717, 10, -3 }, { 52382, 10, -4 }, { 57938, 10, -4 }, { 73565, 10, -4 }, { 15172, 10, -4 }, { 34714, 10, -4 }, { 50075, 10, -4 }, { 80481, 10, -4 }, { 29512, 10, -4 }, { 59478, 10, -4 }, { 14916, 10, -4 }, { 74733, 10, -4 }, { 79444, 10, -4 }, { 31801, 10, -4 }, { 4137, 10, -4 }, { 80355, 10, -4 }, { 7739, 10, -3 }, { 78886, 10, -4 }, { 8613, 10, -3 }, { -9666, 10, -4 }, { 536, 10, -3 }, { -21358, 10, -4 }, { -34726, 10, -4 }, { -57246, 10, -4 }, { -67149, 10, -4 }, { -6351, 10, -3 }, { -87587, 10, -4 }, { -74887, 10, -4 }, { -70337, 10, -4 }, { -87025, 10, -4 }, { -100426, 10, -4 }, { 35436, 10, -4 }, { 54357, 10, -4 }, { 55924, 10, -4 }, { 13554, 10, -4 }, { 30793, 10, -4 }, { 53071, 10, -4 }, { 52814, 10, -4 }, { 91092, 10, -4 }, { 3045, 10, -3 }, { 33121, 10, -4 }, { 56403, 10, -4 }, { 1096, 10, -3 }, { 8676, 10, -4 }, { 77796, 10, -4 }, { 79305, 10, -4 }, { 74556, 10, -4 }, { 89997, 10, -4 }, { 26746, 10, -4 }, { 2795, 10, -3 }, { 4233, 10, -3 }, { 5037, 10, -4 }, { 70255, 10, -4 }, { 86099, 10, -4 }, { 73546, 10, -4 }, { 88288, 10, -4 }, { 73725, 10, -4 }, { 83521, 10, -4 }, { 6851, 10, -3 }, { 96829, 10, -4 }, { 3387, 10, -3 }, { -11054, 10, -4 }, { -10164, 10, -4 }, { 59759, 10, -4 }, { 7026, 10, -4 }, { -3663, 10, -4 }, { 13158, 10, -4 }, { -19727, 10, -4 }, { -22269, 10, -4 }, { 89415, 10, -4 }, { -40952, 10, -4 }, { -5737, 10, -3 }, { -60055, 10, -4 }, { -76944, 10, -4 }, { -67203, 10, -4 }, { -62251, 10, -4 }, { -54062, 10, -4 }, { -94519, 10, -4 }, { -9118, 10, -3 }, { -79921, 10, -4 }, { -80913, 10, -4 }, { -64826, 10, -4 }, { -67671, 10, -4 }, { -61666, 10, -4 }, { -78874, 10, -4 }, { -79989, 10, -4 }, { -83561, 10, -4 }, { -104102, 10, -4 }, { -107906, 10, -4 } }, y { { 28858, 10, -4 }, { -1904, 10, -4 }, { 25036, 10, -4 }, { 28895, 10, -4 }, { 564, 10, -4 }, { 32211, 10, -4 }, { 28412, 10, -4 }, { 35519, 10, -4 }, { -20089, 10, -4 }, { -12936, 10, -4 }, { -9462, 10, -4 }, { 2864, 10, -4 }, { 863, 10, -4 }, { -2123, 10, -4 }, { -4314, 10, -4 }, { -4295, 10, -4 }, { -1213, 10, -3 }, { -13567, 10, -4 }, { 8198, 10, -4 }, { 6121, 10, -4 }, { 12875, 10, -4 }, { 2497, 10, -4 }, { 11641, 10, -4 }, { -6537, 10, -4 }, { -22339, 10, -4 }, { -1463, 10, -3 }, { 20519, 10, -4 }, { -16959, 10, -4 }, { 5771, 10, -4 }, { 17483, 10, -4 }, { -8052, 10, -4 }, { -21342, 10, -4 }, { -17866, 10, -4 }, { -11208, 10, -4 }, { -16409, 10, -4 }, { -18636, 10, -4 }, { -10635, 10, -4 }, { -8138, 10, -4 }, { -27866, 10, -4 }, { -5346, 10, -4 }, { 6506, 10, -4 }, { 1195, 10, -3 }, { 11336, 10, -4 }, { -7762, 10, -4 }, { 6844, 10, -4 }, { 3682, 10, -4 }, { -21488, 10, -4 }, { -13951, 10, -4 }, { -23197, 10, -4 }, { 5741, 10, -4 }, { 16678, 10, -4 }, { 177, 10, -4 }, { 13534, 10, -4 }, { -4102, 10, -4 }, { 11502, 10, -4 }, { 3854, 10, -4 }, { 20964, 10, -4 }, { -14944, 10, -4 }, { -9484, 10, -4 }, { -30938, 10, -4 }, { -21341, 10, -4 }, { -25143, 10, -4 }, { -22441, 10, -4 }, { 24521, 10, -4 }, { 28681, 10, -4 }, { -16818, 10, -4 }, { -17945, 10, -4 }, { -261, 10, -2 }, { 3535, 10, -4 }, { 8472, 10, -4 }, { 15229, 10, -4 }, { -4334, 10, -4 }, { -11, 10, -3 }, { -3164, 10, -4 }, { 32344, 10, -4 }, { -14098, 10, -4 }, { -26908, 10, -4 }, { -28959, 10, -4 }, { -26074, 10, -4 }, { -22185, 10, -4 }, { 36268, 10, -4 }, { -29728, 10, -4 }, { -5904, 10, -4 }, { -22515, 10, -4 }, { -15955, 10, -4 }, { -29392, 10, -4 }, { 57, 10, -4 }, { -14235, 10, -4 }, { -9444, 10, -4 }, { -14627, 10, -4 }, { -33197, 10, -4 }, { -28815, 10, -4 }, { -31784, 10, -4 }, { 4966, 10, -4 }, { -10276, 10, -4 }, { -5781, 10, -4 }, { 7914, 10, -4 }, { 12766, 10, -4 }, { 6278, 10, -4 }, { 11389, 10, -4 } }, z { { 2458, 10, -4 }, { -18145, 10, -4 }, { 12223, 10, -4 }, { -27462, 10, -4 }, { 6229, 10, -4 }, { 6615, 10, -4 }, { 13279, 10, -4 }, { -9737, 10, -4 }, { 14516, 10, -4 }, { -1613, 10, -3 }, { 5289, 10, -4 }, { 10957, 10, -4 }, { 1183, 10, -3 }, { -2502, 10, -4 }, { -2355, 10, -4 }, { 661, 10, -3 }, { -9062, 10, -4 }, { -9566, 10, -4 }, { 4019, 10, -4 }, { 23772, 10, -4 }, { 18379, 10, -4 }, { 20496, 10, -4 }, { 17909, 10, -4 }, { -16605, 10, -4 }, { 13733, 10, -4 }, { 4862, 10, -4 }, { -5274, 10, -4 }, { 5799, 10, -4 }, { -25551, 10, -4 }, { -19062, 10, -4 }, { 6896, 10, -4 }, { -8858, 10, -4 }, { 6029, 10, -4 }, { 8832, 10, -4 }, { 18114, 10, -4 }, { 6731, 10, -4 }, { -571, 10, -3 }, { -11343, 10, -4 }, { -19539, 10, -4 }, { -29013, 10, -4 }, { -7208, 10, -4 }, { -2454, 10, -4 }, { 4124, 10, -4 }, { 1827, 10, -3 }, { -8518, 10, -4 }, { -797, 10, -4 }, { -13046, 10, -4 }, { -20099, 10, -4 }, { -515, 10, -3 }, { 5573, 10, -4 }, { 26517, 10, -4 }, { 3224, 10, -3 }, { 28883, 10, -4 }, { 28302, 10, -4 }, { 20294, 10, -4 }, { 25001, 10, -4 }, { 21459, 10, -4 }, { -21639, 10, -4 }, { -15687, 10, -4 }, { 9227, 10, -4 }, { 23928, 10, -4 }, { 14628, 10, -4 }, { 12515, 10, -4 }, { -659, 10, -3 }, { -701, 10, -4 }, { 16022, 10, -4 }, { 6545, 10, -4 }, { 1017, 10, -4 }, { -35239, 10, -4 }, { -27853, 10, -4 }, { -18244, 10, -4 }, { -26987, 10, -4 }, { -558, 10, -4 }, { 16695, 10, -4 }, { 16872, 10, -4 }, { -1688, 10, -3 }, { -11507, 10, -4 }, { -8913, 10, -4 }, { 13108, 10, -4 }, { -3981, 10, -4 }, { -23183, 10, -4 }, { 16084, 10, -4 }, { 21233, 10, -4 }, { 26761, 10, -4 }, { 10759, 10, -4 }, { 4692, 10, -4 }, { -3814, 10, -4 }, { -9951, 10, -4 }, { -19751, 10, -4 }, { -3304, 10, -4 }, { -11436, 10, -4 }, { -28632, 10, -4 }, { -21296, 10, -4 }, { -26587, 10, -4 }, { -33528, 10, -4 }, { -35837, 10, -4 }, { 1037, 10, -4 }, { -15477, 10, -4 }, { 6162, 10, -4 }, { -1043, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "018133E000000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1434801, 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 { 9154, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10533779 47 14273730720543736025", "10625338 86 17095517379933421837", "10677351 14 17775565347672884327", "11181472 205 18187645773764319778", "11386260 185 17774722090815991576", "11408170 132 18273494572145498232", "11409948 41 15626235567899004564", "11456790 92 13406790034432434199", "11578821 258 18041849531014871405", "11607047 141 17459184085079089922", "12089408 11 17458060491026209795", "12539765 74 16805035234059956298", "13383665 225 18336838510769038821", "13383668 254 17095816519799787057", "13553643 46 17603581950210809252", "14040221 8 18409169892530344820", "150020 25 17489866047119312635", "15392192 104 11025800877886720266", "15461852 350 18343017843996393319", "1577012 14 15791725338637770435", "1754908 1 9007064568867111159", "1754911 235 17846498140914481991", "19315958 150 16370717111042435059", "212700 22 14117519839410162629", "22002106 203 9583226237835323033", "23576562 1 17986102135881887199", "3178227 256 12540691531510626178", "3711267 37 17095521773716861317", "4339292 15 11527943449114959235", "44280117 145 18263926700420788639", "4625314 4 17774999124574399579", "504579 68 17060616707873199203", "5937810 71 18187365420543972693", "6691757 9 16588021330462932971", "9962374 69 10663811997342140651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81714, 10, -2 }, { 4206, 10, -2 }, { 314, 10, -2 }, { 243, 10, -2 }, { 7325, 10, -2 }, { 222, 10, -2 }, { 98, 10, -2 }, { 2985, 10, -2 }, { 1585, 10, -2 }, { 711, 10, -2 }, { 26, 10, -2 }, { -23, 10, -1 }, { 3, 10, -1 }, { -221, 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 { 1663907, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4793, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 2, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 9, 69, 55, 64, 39, 48, 59, 96, 30, 107, 13, 81, 11, 18, 111, 31, 49, 51, 89, 85, 32, 113, 104, 88, 65, 102, 94, 34, 73, 67, 84, 5, 115, 68, 20, 75, 86, 83, 42, 71, 4, 54, 21, 23, 105, 93, 80, 16, 92, 29, 76, 1, 63, 41, 100, 90, 38, 61, 74, 57, 97, 36, 58, 101, 15, 3, 112, 98, 78, 45, 24, 116, 19, 52, 106, 27, 2, 53, 50, 95, 33, 109, 17, 82, 60, 103, 66, 35, 79, 56, 43, 114, 22, 91, 25, 108, 110, 99, 87, 7, 46, 47, 26, 40, 77, 12, 37, 72, 44, 28, 70, 10, 6, 62, 14, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 1.34", "10 -1.01", "17 0.28", "2 -0.68", "21 0.28", "3 -0.68", "30 0.28", "33 0.06", "34 0.57", "35 0.3", "37 0.5", "38 0.5", "39 0.5", "4 -0.68", "40 0.5", "42 0.11", "5 -0.57", "6 -0.82", "7 -0.82", "72 0.4", "75 0.4", "8 -0.82", "81 0.4", "82 0.37", "9 -0.73" } }, { 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 { 152, 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 { "18", "1 10 cation", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 32 hydrophobe", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "4 1 6 7 8 anion", "5 11 12 16 20 22 rings", "6 11 12 13 14 17 18 rings", "6 13 14 15 19 21 23 rings", "6 15 19 24 27 29 30 rings" } } }, count { heavy-atom 42, atom-chiral 11, atom-chiral-def 7, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }