PC-Compounds ::= { { id { id cid 57319745 }, 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 }, element { s, s, s, o, o, o, o, o, n, n, n, n, n, 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, 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, 3, 3, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 26, 26, 28, 29, 29, 29, 30, 30, 30, 32, 33, 33, 33, 34, 35, 37, 37, 37, 38, 38, 38 }, aid2 { 19, 23, 24, 35, 36, 20, 27, 54, 27, 28, 15, 37, 19, 20, 21, 18, 28, 42, 25, 26, 30, 25, 31, 26, 49, 50, 31, 55, 32, 34, 36, 36, 59, 60, 19, 20, 24, 39, 22, 27, 23, 25, 40, 41, 43, 29, 44, 32, 31, 45, 46, 33, 47, 48, 34, 51, 52, 53, 35, 56, 38, 57, 58, 61, 62, 63 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 10, top 19, bottom 20, below 24, parity any, type tetrahedral }, tetrahedral { center 19, above 1, top 18, bottom 9, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 11, top 13, bottom 29, below 44, parity any, type tetrahedral }, planar { left 15, ltop -1, lbottom 8, right 32, rtop 28, rbottom 34, parity any, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 896, 10, -4 }, { -19755, 10, -4 }, { -22941, 10, -4 }, { -2557, 10, -4 }, { 28967, 10, -4 }, { 28179, 10, -4 }, { -32153, 10, -4 }, { -61264, 10, -4 }, { 823, 10, -3 }, { -2118, 10, -3 }, { 40143, 10, -4 }, { 48875, 10, -4 }, { 59506, 10, -4 }, { 71795, 10, -4 }, { -53527, 10, -4 }, { -42838, 10, -4 }, { -40715, 10, -4 }, { -10385, 10, -4 }, { 2167, 10, -4 }, { -1398, 10, -4 }, { 20094, 10, -4 }, { 2554, 10, -3 }, { 18954, 10, -4 }, { -16237, 10, -4 }, { 38844, 10, -4 }, { 53567, 10, -4 }, { 26149, 10, -4 }, { -30875, 10, -4 }, { 63134, 10, -4 }, { 28843, 10, -4 }, { 61511, 10, -4 }, { -40924, 10, -4 }, { 27602, 10, -4 }, { -36166, 10, -4 }, { -25141, 10, -4 }, { -36751, 10, -4 }, { -74819, 10, -4 }, { -8337, 10, -3 }, { 7264, 10, -4 }, { 23504, 10, -4 }, { 20566, 10, -4 }, { -21786, 10, -4 }, { -17829, 10, -4 }, { 53486, 10, -4 }, { 60584, 10, -4 }, { 73542, 10, -4 }, { 19368, 10, -4 }, { 30187, 10, -4 }, { 68582, 10, -4 }, { 53628, 10, -4 }, { 27301, 10, -4 }, { 35836, 10, -4 }, { 18348, 10, -4 }, { 33032, 10, -4 }, { 80496, 10, -4 }, { -18438, 10, -4 }, { -78055, 10, -4 }, { -75821, 10, -4 }, { -48823, 10, -4 }, { -35726, 10, -4 }, { -80147, 10, -4 }, { -82359, 10, -4 }, { -93909, 10, -4 } }, y { { -2894, 10, -4 }, { -44144, 10, -4 }, { 32602, 10, -4 }, { -26483, 10, -4 }, { -25403, 10, -4 }, { -3225, 10, -4 }, { -21197, 10, -4 }, { 6091, 10, -4 }, { -17204, 10, -4 }, { -13973, 10, -4 }, { 16146, 10, -4 }, { -411, 10, -3 }, { 19288, 10, -4 }, { -6633, 10, -4 }, { -5493, 10, -4 }, { 2094, 10, -3 }, { 44059, 10, -4 }, { -23887, 10, -4 }, { -19005, 10, -4 }, { -23413, 10, -4 }, { -10877, 10, -4 }, { -3233, 10, -4 }, { -141, 10, -4 }, { -3806, 10, -3 }, { 3295, 10, -4 }, { 21422, 10, -4 }, { -12407, 10, -4 }, { -13757, 10, -4 }, { 16049, 10, -4 }, { 23953, 10, -4 }, { 1143, 10, -4 }, { -2704, 10, -4 }, { 36842, 10, -4 }, { 1139, 10, -3 }, { 15817, 10, -4 }, { 32495, 10, -4 }, { 217, 10, -3 }, { 14545, 10, -4 }, { -26698, 10, -4 }, { -6314, 10, -4 }, { 1035, 10, -3 }, { -7055, 10, -4 }, { -43985, 10, -4 }, { 32286, 10, -4 }, { 20338, 10, -4 }, { 18761, 10, -4 }, { 18545, 10, -4 }, { 2624, 10, -3 }, { 23902, 10, -4 }, { 23779, 10, -4 }, { 34883, 10, -4 }, { 43764, 10, -4 }, { 42013, 10, -4 }, { -26893, 10, -4 }, { -124, 10, -3 }, { 10274, 10, -4 }, { -3383, 10, -4 }, { -4284, 10, -4 }, { 44428, 10, -4 }, { 52781, 10, -4 }, { 20275, 10, -4 }, { 21158, 10, -4 }, { 11883, 10, -4 } }, z { { 20443, 10, -4 }, { 21668, 10, -4 }, { -7544, 10, -4 }, { -19548, 10, -4 }, { -18257, 10, -4 }, { -23782, 10, -4 }, { -14902, 10, -4 }, { -39, 10, -3 }, { -75, 10, -3 }, { 4544, 10, -4 }, { -17, 10, -4 }, { 9516, 10, -4 }, { -16402, 10, -4 }, { 9457, 10, -4 }, { -1959, 10, -4 }, { 4134, 10, -4 }, { 8593, 10, -4 }, { 4776, 10, -4 }, { 1233, 10, -3 }, { -7912, 10, -4 }, { -2779, 10, -4 }, { 695, 10, -3 }, { 20291, 10, -4 }, { 6507, 10, -4 }, { 5401, 10, -4 }, { -3088, 10, -4 }, { -16106, 10, -4 }, { -531, 10, -3 }, { 7642, 10, -4 }, { -4895, 10, -4 }, { 8775, 10, -4 }, { -3408, 10, -4 }, { 3003, 10, -4 }, { -3288, 10, -4 }, { -10291, 10, -4 }, { 2643, 10, -4 }, { 1121, 10, -4 }, { 2833, 10, -4 }, { 18254, 10, -4 }, { 28115, 10, -4 }, { 22979, 10, -4 }, { 11979, 10, -4 }, { -2661, 10, -4 }, { -1735, 10, -4 }, { 17421, 10, -4 }, { 5554, 10, -4 }, { -4142, 10, -4 }, { -15531, 10, -4 }, { -16887, 10, -4 }, { -2341, 10, -3 }, { 13773, 10, -4 }, { 1041, 10, -4 }, { 254, 10, -4 }, { -2706, 10, -3 }, { 8948, 10, -4 }, { -1671, 10, -3 }, { -7756, 10, -4 }, { 9921, 10, -4 }, { 14682, 10, -4 }, { 7178, 10, -4 }, { 11591, 10, -4 }, { -5837, 10, -4 }, { 4035, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036AA14100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 961151, 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 { 96902, 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 { "10165383 225 17918270944503734947", "11578080 2 18339099120346346358", "12107183 9 18188476988076780114", "13402501 40 18412541032986907945", "14725015 67 18336818719660160497", "14955137 171 13406787806072504722", "15604295 49 18055626460253608096", "15876981 60 17898852615057604799", "15968369 153 17984700279588580725", "15975801 100 17749954350112649212", "16090146 7 16806438300617025579", "18393751 57 18261398836776853139", "18608769 82 18272085020430833659", "19611394 137 18043819904067066675", "20715895 44 18272089426518685618", "21133410 90 17560235959328421160", "21859007 373 18130215078207312616", "24771293 8 18342459223918288093", "2838139 119 18272640260511724700", "3493558 16 18409452526810875156", "3610482 184 18115316703765466084", "392239 28 18261683661796100707", "4098825 35 18059575728739028571", "4144715 1 18334863844437630842", "4197921 191 18114179757377265628", "46194498 28 17988087664898101375", "508706 21 18339092570004287372", "6700243 42 17551549907446837894", "7808743 9 18411975871415115867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7194, 10, -1 }, { 1638, 10, -2 }, { 499, 10, -2 }, { 172, 10, -2 }, { 518, 10, -2 }, { 2, 10, -2 }, { 23, 10, -2 }, { 114, 10, -1 }, { -144, 10, -2 }, { 366, 10, -2 }, { -98, 10, -2 }, { -11, 10, -1 }, { -11, 10, -1 }, { -5, 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 { 1495337, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 44, 40, 27, 37, 7, 45, 4, 35, 14, 23, 20, 36, 39, 41, 29, 22, 25, 24, 26, 10, 34, 8, 12, 43, 30, 15, 33, 18, 2, 3, 32, 17, 38, 16, 6, 19, 31, 9, 42, 21, 5, 28, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.45", "10 -0.65", "11 -0.79", "12 -0.66", "13 -0.99", "14 -0.85", "15 -0.51", "16 -0.57", "17 -0.88", "18 0.33", "19 0.44", "2 -0.38", "20 0.58", "21 0.12", "22 -0.12", "23 0.37", "24 0.27", "25 0.49", "26 0.64", "27 0.71", "28 0.63", "29 0.06", "3 -0.08", "30 0.37", "31 0.6", "32 0.54", "34 0.14", "35 -0.11", "36 0.46", "37 0.28", "4 -0.57", "42 0.37", "43 0.06", "49 0.36", "5 -0.65", "50 0.36", "54 0.5", "55 0.4", "56 0.15", "59 0.4", "6 -0.57", "60 0.4", "7 -0.57", "8 -0.22", "9 -0.39" } }, { 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 { 112, 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 { "19", "1 10 donor", "1 13 cation", "1 13 donor", "1 14 donor", "1 15 acceptor", "1 17 donor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 11 12 25 cation", "3 12 14 31 cation", "3 16 17 36 cation", "3 5 6 27 anion", "4 9 18 19 20 rings", "5 3 16 34 35 36 rings", "6 1 9 19 21 22 23 rings", "6 11 12 25 26 29 31 rings" } } }, count { heavy-atom 38, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } } }