PC-Compounds ::= { { id { id cid 5352062 }, 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 }, element { s, s, o, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 2, 27, 34, 20, 24, 17, 23, 24, 29, 30, 13, 23, 41, 17, 22, 52, 15, 30, 59, 29, 31, 63, 14, 17, 37, 18, 19, 38, 16, 24, 39, 25, 26, 40, 42, 43, 44, 45, 46, 47, 21, 28, 48, 23, 49, 50, 27, 29, 51, 53, 54, 55, 56, 57, 58, 60, 61, 32, 62, 31, 35, 33, 64, 34, 65, 66, 67, 68, 36, 69, 70, 71, 72 }, order { single, single, single, single, single, double, double, double, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 9, top 17, bottom 14, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 11, top 16, bottom 24, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 3, top 21, bottom 28, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 29, bottom 27, below 51, parity counterclockwise, type tetrahedral }, planar { left 28, ltop 20, lbottom 62, right 32, rtop 64, rbottom 33, parity opposite, type planar }, planar { left 31, ltop 12, lbottom 30, right 35, rtop 36, rbottom 69, parity same, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -729, 10, -3 }, { -18655, 10, -4 }, { 9329, 10, -4 }, { -36981, 10, -4 }, { -987, 10, -4 }, { 22638, 10, -4 }, { 6707, 10, -4 }, { 4518, 10, -3 }, { -23733, 10, -4 }, { -13823, 10, -4 }, { 264, 10, -2 }, { 12539, 10, -4 }, { -26818, 10, -4 }, { -40306, 10, -4 }, { 31874, 10, -4 }, { 39606, 10, -4 }, { -26692, 10, -4 }, { -40276, 10, -4 }, { -43881, 10, -4 }, { -2425, 10, -4 }, { -10084, 10, -4 }, { -11007, 10, -4 }, { -10936, 10, -4 }, { 2088, 10, -3 }, { 50879, 10, -4 }, { 30248, 10, -4 }, { -15189, 10, -4 }, { -97, 10, -2 }, { 3701, 10, -4 }, { 33666, 10, -4 }, { 26325, 10, -4 }, { -22411, 10, -4 }, { -28852, 10, -4 }, { -32522, 10, -4 }, { 3399, 10, -3 }, { 28605, 10, -4 }, { -18952, 10, -4 }, { -48174, 10, -4 }, { 3851, 10, -3 }, { 44119, 10, -4 }, { -3131, 10, -3 }, { -32392, 10, -4 }, { -49857, 10, -4 }, { -38762, 10, -4 }, { -36081, 10, -4 }, { -53222, 10, -4 }, { -45384, 10, -4 }, { 692, 10, -4 }, { -4651, 10, -4 }, { -19989, 10, -4 }, { -16944, 10, -4 }, { -6012, 10, -4 }, { 57362, 10, -4 }, { 47321, 10, -4 }, { 57253, 10, -4 }, { 35901, 10, -4 }, { 22373, 10, -4 }, { 25529, 10, -4 }, { 17184, 10, -4 }, { -26046, 10, -4 }, { -12587, 10, -4 }, { -3736, 10, -4 }, { 8361, 10, -4 }, { -28856, 10, -4 }, { -22762, 10, -4 }, { -38129, 10, -4 }, { -40318, 10, -4 }, { -36709, 10, -4 }, { 44826, 10, -4 }, { 37367, 10, -4 }, { 22477, 10, -4 }, { 25594, 10, -4 } }, y { { 11984, 10, -4 }, { 10512, 10, -4 }, { -20967, 10, -4 }, { 15889, 10, -4 }, { -12778, 10, -4 }, { -39121, 10, -4 }, { 43306, 10, -4 }, { 8012, 10, -4 }, { -12514, 10, -4 }, { 15574, 10, -4 }, { -3408, 10, -4 }, { 2073, 10, -3 }, { -514, 10, -4 }, { -1949, 10, -4 }, { -16847, 10, -4 }, { -20766, 10, -4 }, { 11184, 10, -4 }, { -13945, 10, -4 }, { 1083, 10, -3 }, { -2918, 10, -3 }, { -30527, 10, -4 }, { 27348, 10, -4 }, { -17687, 10, -4 }, { -27009, 10, -4 }, { -10817, 10, -4 }, { -21667, 10, -4 }, { 25948, 10, -4 }, { -23721, 10, -4 }, { 31407, 10, -4 }, { 8027, 10, -4 }, { 20873, 10, -4 }, { -19535, 10, -4 }, { -15075, 10, -4 }, { -221, 10, -4 }, { 31528, 10, -4 }, { 45098, 10, -4 }, { 1092, 10, -4 }, { -3697, 10, -4 }, { -16812, 10, -4 }, { -30657, 10, -4 }, { -16962, 10, -4 }, { -13029, 10, -4 }, { -14744, 10, -4 }, { -23359, 10, -4 }, { 13431, 10, -4 }, { 9472, 10, -4 }, { 19431, 10, -4 }, { -39287, 10, -4 }, { -37576, 10, -4 }, { -34945, 10, -4 }, { 35474, 10, -4 }, { 10903, 10, -4 }, { -9593, 10, -4 }, { -1089, 10, -4 }, { -1472, 10, -3 }, { -24659, 10, -4 }, { -29134, 10, -4 }, { -12056, 10, -4 }, { -2646, 10, -4 }, { 24696, 10, -4 }, { 35119, 10, -4 }, { -23562, 10, -4 }, { 11758, 10, -4 }, { -19646, 10, -4 }, { -17804, 10, -4 }, { -20869, 10, -4 }, { 1179, 10, -4 }, { 3263, 10, -4 }, { 30626, 10, -4 }, { 50964, 10, -4 }, { 45569, 10, -4 }, { 50642, 10, -4 } }, z { { -24515, 10, -4 }, { -41528, 10, -4 }, { -8255, 10, -4 }, { 5123, 10, -4 }, { 16439, 10, -4 }, { -3559, 10, -4 }, { 1302, 10, -4 }, { -7165, 10, -4 }, { 12063, 10, -4 }, { 7057, 10, -4 }, { 5, 10, -3 }, { -733, 10, -4 }, { 19702, 10, -4 }, { 26625, 10, -4 }, { -1458, 10, -4 }, { 11083, 10, -4 }, { 9925, 10, -4 }, { 36096, 10, -4 }, { 34211, 10, -4 }, { -10273, 10, -4 }, { 3, 10, -1 }, { -1077, 10, -4 }, { 11115, 10, -4 }, { -4288, 10, -4 }, { 13799, 10, -4 }, { 23128, 10, -4 }, { -15808, 10, -4 }, { -2229, 10, -3 }, { 454, 10, -4 }, { -2848, 10, -4 }, { -112, 10, -4 }, { -23151, 10, -4 }, { -35986, 10, -4 }, { -36361, 10, -4 }, { 2631, 10, -4 }, { 5602, 10, -4 }, { 27187, 10, -4 }, { 19159, 10, -4 }, { -10192, 10, -4 }, { 9566, 10, -4 }, { 6976, 10, -4 }, { 43648, 10, -4 }, { 41348, 10, -4 }, { 30716, 10, -4 }, { 41455, 10, -4 }, { 3978, 10, -3 }, { 27643, 10, -4 }, { -13243, 10, -4 }, { 9446, 10, -4 }, { 1459, 10, -4 }, { 332, 10, -3 }, { 11569, 10, -4 }, { 5073, 10, -4 }, { 173, 10, -2 }, { 21831, 10, -4 }, { 32031, 10, -4 }, { 2175, 10, -3 }, { 25422, 10, -4 }, { 4225, 10, -4 }, { -16386, 10, -4 }, { -2121, 10, -3 }, { -31411, 10, -4 }, { -3021, 10, -4 }, { -14445, 10, -4 }, { -44696, 10, -4 }, { -36959, 10, -4 }, { -43931, 10, -4 }, { -26855, 10, -4 }, { 2865, 10, -4 }, { 8836, 10, -4 }, { 14658, 10, -4 }, { -3338, 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 "0051AA7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 991918, 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 { 60908, 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 { "10032420 55 17749683938997280048", "10675989 125 16829532640936670795", "11578080 2 16588019070344400286", "12156800 1 16128378241874142183", "12522641 24 16475979166736193759", "12549972 3 17096342030507426042", "12608794 3 18411127043859065426", "12655364 131 17843660391972877648", "1361 2 17407657538148181197", "13642711 20 17610890193894897749", "14251757 17 17832666391821404133", "14395042 70 14425111327306553631", "20764821 26 18339069488992638456", "21796203 349 18267048097397443264", "23419403 2 18113057138656249047", "238 59 18046033069742218524", "25265897 201 17267556963108540310", "27425 322 15051452644264107179", "3493558 16 17904493149038333235", "35225 105 18339655420935980556", "463206 1 17979604906656482436", "469060 322 18198599082835772983", "50150288 127 17056420025970523289", "6287921 2 17199974153973435459" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 69342, 10, -2 }, { 79, 10, -1 }, { 526, 10, -2 }, { 413, 10, -2 }, { 413, 10, -2 }, { 26, 10, -1 }, { -144, 10, -2 }, { -63, 10, -2 }, { 438, 10, -2 }, { 413, 10, -2 }, { -6, 10, -2 }, { -802, 10, -2 }, { -83, 10, -2 }, { -27, 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 { 1384615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4076, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.23", "10 -0.73", "11 -0.73", "12 -0.54", "13 0.36", "15 0.36", "17 0.57", "2 -0.23", "20 0.42", "21 0.06", "22 0.36", "23 0.57", "24 0.66", "27 0.23", "28 -0.29", "29 0.57", "3 -0.43", "30 0.62", "31 0.12", "32 -0.29", "33 0.14", "34 0.23", "35 -0.29", "36 0.14", "4 -0.57", "41 0.37", "5 -0.57", "52 0.37", "59 0.37", "6 -0.57", "62 0.15", "63 0.37", "64 0.15", "69 0.15", "7 -0.57", "8 -0.57", "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 { 46, 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 { "12", "1 10 donor", "1 11 donor", "1 12 donor", "1 36 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 14 18 19 hydrophobe", "3 16 25 26 hydrophobe" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } } }