PC-Compounds ::= { { id { id cid 70271973 }, 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 { 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, 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, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 7, 15, 8, 16, 25, 57, 25, 7, 9, 26, 27, 8, 10, 28, 29, 13, 30, 14, 31, 11, 32, 33, 12, 34, 35, 18, 36, 37, 19, 38, 39, 40, 41, 42, 43, 44, 45, 17, 20, 17, 21, 46, 47, 48, 49, 50, 51, 52, 22, 53, 22, 54, 23, 24, 55, 25, 56 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 14, below 31, parity any, type tetrahedral }, planar { left 23, ltop 22, lbottom 55, right 24, rtop 56, rbottom 25, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 4238, 10, -4 }, { -19871, 10, -4 }, { 57423, 10, -4 }, { 49499, 10, -4 }, { 4813, 10, -4 }, { -40212, 10, -4 }, { 13108, 10, -4 }, { -32163, 10, -4 }, { -6046, 10, -4 }, { -32773, 10, -4 }, { -14218, 10, -4 }, { -41123, 10, -4 }, { 2362, 10, -3 }, { -39325, 10, -4 }, { 3811, 10, -4 }, { -8393, 10, -4 }, { -7947, 10, -4 }, { -25235, 10, -4 }, { -33658, 10, -4 }, { 15122, 10, -4 }, { 2919, 10, -4 }, { 14676, 10, -4 }, { 26472, 10, -4 }, { 36944, 10, -4 }, { 48319, 10, -4 }, { -38, 10, -4 }, { 11465, 10, -4 }, { -42617, 10, -4 }, { -49747, 10, -4 }, { 18292, 10, -4 }, { -31034, 10, -4 }, { -1444, 10, -4 }, { -12837, 10, -4 }, { -30337, 10, -4 }, { -2331, 10, -3 }, { -18716, 10, -4 }, { -7651, 10, -4 }, { -43684, 10, -4 }, { -50541, 10, -4 }, { 29364, 10, -4 }, { 30551, 10, -4 }, { 18912, 10, -4 }, { -33225, 10, -4 }, { -48958, 10, -4 }, { -4107, 10, -3 }, { -16216, 10, -4 }, { -21061, 10, -4 }, { -32176, 10, -4 }, { -30937, 10, -4 }, { -31197, 10, -4 }, { -24347, 10, -4 }, { -39817, 10, -4 }, { 24605, 10, -4 }, { 243, 10, -3 }, { 26528, 10, -4 }, { 37395, 10, -4 }, { 65224, 10, -4 } }, y { { 23856, 10, -4 }, { -17332, 10, -4 }, { -12837, 10, -4 }, { -3262, 10, -3 }, { 40574, 10, -4 }, { -17801, 10, -4 }, { 30965, 10, -4 }, { -10372, 10, -4 }, { 33601, 10, -4 }, { -19289, 10, -4 }, { 43689, 10, -4 }, { -27068, 10, -4 }, { 37904, 10, -4 }, { -9284, 10, -4 }, { 1027, 10, -3 }, { -10544, 10, -4 }, { 331, 10, -3 }, { 36853, 10, -4 }, { -28854, 10, -4 }, { 3376, 10, -4 }, { -17437, 10, -4 }, { -10478, 10, -4 }, { -17677, 10, -4 }, { -12183, 10, -4 }, { -20624, 10, -4 }, { 47895, 10, -4 }, { 46193, 10, -4 }, { -27844, 10, -4 }, { -12635, 10, -4 }, { 24717, 10, -4 }, { -271, 10, -4 }, { 26288, 10, -4 }, { 28101, 10, -4 }, { -937, 10, -3 }, { -24593, 10, -4 }, { 51089, 10, -4 }, { 49128, 10, -4 }, { -36935, 10, -4 }, { -21789, 10, -4 }, { 30584, 10, -4 }, { 43701, 10, -4 }, { 44652, 10, -4 }, { -3739, 10, -4 }, { -4205, 10, -4 }, { -19209, 10, -4 }, { 9089, 10, -4 }, { 29591, 10, -4 }, { 31599, 10, -4 }, { 44244, 10, -4 }, { -19164, 10, -4 }, { -3441, 10, -3 }, { -34414, 10, -4 }, { 8496, 10, -4 }, { -28239, 10, -4 }, { -28352, 10, -4 }, { -1679, 10, -4 }, { -17983, 10, -4 } }, z { { 13821, 10, -4 }, { 16279, 10, -4 }, { -15169, 10, -4 }, { -7032, 10, -4 }, { -3404, 10, -4 }, { 3545, 10, -4 }, { 5179, 10, -4 }, { 1426, 10, -3 }, { -11604, 10, -4 }, { -9732, 10, -4 }, { -19686, 10, -4 }, { -19914, 10, -4 }, { 13737, 10, -4 }, { 27654, 10, -4 }, { 12305, 10, -4 }, { 13551, 10, -4 }, { 15112, 10, -4 }, { -27624, 10, -4 }, { -33039, 10, -4 }, { 7936, 10, -4 }, { 9183, 10, -4 }, { 6376, 10, -4 }, { 1841, 10, -4 }, { -4705, 10, -4 }, { -8872, 10, -4 }, { 3185, 10, -4 }, { -10076, 10, -4 }, { 7271, 10, -4 }, { 1894, 10, -4 }, { -2166, 10, -4 }, { 10193, 10, -4 }, { -18357, 10, -4 }, { -4994, 10, -4 }, { -13725, 10, -4 }, { -8196, 10, -4 }, { -12964, 10, -4 }, { -26575, 10, -4 }, { -15883, 10, -4 }, { -2181, 10, -3 }, { 1951, 10, -3 }, { 7566, 10, -4 }, { 20971, 10, -4 }, { 34863, 10, -4 }, { 26592, 10, -4 }, { 31952, 10, -4 }, { 19121, 10, -4 }, { -34672, 10, -4 }, { -20985, 10, -4 }, { -33338, 10, -4 }, { -37498, 10, -4 }, { -31535, 10, -4 }, { -40176, 10, -4 }, { 6734, 10, -4 }, { 7989, 10, -4 }, { 3949, 10, -4 }, { -7349, 10, -4 }, { -18154, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043043E500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 635491, 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 { 40653, 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 { "11045515 52 18262256455345137482", "12160290 23 18049437041782678760", "12788726 201 18044932364155517555", "13009979 54 17417821689754535595", "13899415 180 18410846681426525202", "14251757 5 18194110811920068333", "14289585 56 18337381665830038463", "14556957 393 17971223415944390830", "14739800 52 13985489478167190686", "15842332 3 17487635236626583579", "1813 80 18199212657516036018", "21033648 29 13630491241681770407", "21049683 271 18118996760551661824", "21304303 282 17532932697391888002", "21344244 181 17481137899894087597", "22182313 1 18341038632871830440", "26353 1 18410290328347347638", "4017518 198 17409653586293487516", "437795 70 18195779948513291037", "4409770 3 17977671904952895114", "46194498 28 18123161749289793975", "5080951 261 18053377709064290650", "5081480 168 18336550520679920023", "58260988 114 14044594636894596868" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49101, 10, -2 }, { 864, 10, -2 }, { 641, 10, -2 }, { 288, 10, -2 }, { 268, 10, -2 }, { 842, 10, -2 }, { -117, 10, -2 }, { -1141, 10, -2 }, { -409, 10, -2 }, { 258, 10, -2 }, { -462, 10, -2 }, { -38, 10, -1 }, { -3, 10, -2 }, { 216, 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 { 975975, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2928, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 80, 59, 30, 28, 53, 26, 25, 32, 11, 37, 6, 24, 48, 56, 65, 43, 23, 44, 76, 77, 36, 42, 78, 15, 75, 66, 51, 61, 73, 1, 22, 46, 27, 69, 17, 31, 47, 70, 57, 13, 39, 79, 8, 9, 49, 62, 45, 58, 63, 16, 38, 60, 54, 18, 34, 20, 67, 2, 55, 40, 10, 5, 41, 19, 21, 33, 12, 29, 52, 7, 35, 64, 14, 68, 50, 72, 3, 71, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.36", "15 0.08", "16 0.08", "17 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.03", "23 -0.18", "24 -0.14", "25 0.71", "3 -0.65", "4 -0.57", "46 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.5", "7 0.28", "8 0.28" } }, { 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 { 12, 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 { "8", "1 1 acceptor", "1 18 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 25 anion", "6 15 16 17 20 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }