PC-Compounds ::= { { id { id cid 105068 }, 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 }, element { o, o, 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, 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 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 13, 49, 23, 52, 28, 57, 29, 58, 28, 29, 30, 30, 14, 19, 24, 25, 50, 51, 26, 53, 54, 27, 55, 56, 14, 17, 31, 32, 33, 16, 18, 19, 20, 23, 21, 34, 35, 22, 36, 37, 38, 25, 39, 40, 26, 41, 42, 27, 43, 44, 24, 45, 28, 46, 30, 47, 29, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 17, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 10, top 20, bottom 28, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 11, top 21, bottom 30, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 12, top 22, bottom 29, below 48, 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 }, conformers { { x { { 35729, 10, -4 }, { -13699, 10, -4 }, { -14306, 10, -4 }, { -37814, 10, -4 }, { -35923, 10, -4 }, { -54524, 10, -4 }, { 59607, 10, -4 }, { 39065, 10, -4 }, { 9645, 10, -4 }, { -43609, 10, -4 }, { 64603, 10, -4 }, { -40341, 10, -4 }, { 3341, 10, -3 }, { 23444, 10, -4 }, { -10078, 10, -4 }, { -15759, 10, -4 }, { 46694, 10, -4 }, { -17522, 10, -4 }, { 285, 10, -3 }, { -29663, 10, -4 }, { 57531, 10, -4 }, { -25834, 10, -4 }, { -8469, 10, -4 }, { 4418, 10, -4 }, { -30258, 10, -4 }, { 53564, 10, -4 }, { -3287, 10, -3 }, { -2744, 10, -3 }, { -42943, 10, -4 }, { 50492, 10, -4 }, { 29198, 10, -4 }, { 2383, 10, -3 }, { 25118, 10, -4 }, { 44896, 10, -4 }, { 50758, 10, -4 }, { -10256, 10, -4 }, { -23759, 10, -4 }, { 7926, 10, -4 }, { -35884, 10, -4 }, { -34498, 10, -4 }, { 60217, 10, -4 }, { 6655, 10, -3 }, { -19177, 10, -4 }, { -33246, 10, -4 }, { 1067, 10, -3 }, { -23134, 10, -4 }, { 45005, 10, -4 }, { -25614, 10, -4 }, { 3966, 10, -3 }, { -45924, 10, -4 }, { -43677, 10, -4 }, { -7088, 10, -4 }, { 67303, 10, -4 }, { 61452, 10, -4 }, { -33936, 10, -4 }, { -44378, 10, -4 }, { -12587, 10, -4 }, { -44421, 10, -4 } }, y { { -20579, 10, -4 }, { -33817, 10, -4 }, { -34063, 10, -4 }, { 30747, 10, -4 }, { -40439, 10, -4 }, { 26693, 10, -4 }, { 26321, 10, -4 }, { 21206, 10, -4 }, { -6613, 10, -4 }, { -14307, 10, -4 }, { 1399, 10, -4 }, { 40768, 10, -4 }, { -6605, 10, -4 }, { -44, 10, -2 }, { 2002, 10, -4 }, { -10687, 10, -4 }, { 477, 10, -4 }, { 13643, 10, -4 }, { 3777, 10, -4 }, { -12974, 10, -4 }, { -1455, 10, -4 }, { 21652, 10, -4 }, { -21296, 10, -4 }, { -1893, 10, -3 }, { -16838, 10, -4 }, { 3458, 10, -4 }, { 33982, 10, -4 }, { -3161, 10, -3 }, { 30006, 10, -4 }, { 18485, 10, -4 }, { -2871, 10, -4 }, { 5855, 10, -4 }, { -11231, 10, -4 }, { 112, 10, -2 }, { -3342, 10, -4 }, { 20526, 10, -4 }, { 10534, 10, -4 }, { 13349, 10, -4 }, { -4164, 10, -4 }, { -20794, 10, -4 }, { -12088, 10, -4 }, { 382, 10, -3 }, { 24847, 10, -4 }, { 14988, 10, -4 }, { -26705, 10, -4 }, { -11001, 10, -4 }, { -2329, 10, -4 }, { 41, 10, -1 }, { -23934, 10, -4 }, { -4439, 10, -4 }, { -1612, 10, -3 }, { -39767, 10, -4 }, { -8432, 10, -4 }, { 3454, 10, -4 }, { 43563, 10, -4 }, { 49391, 10, -4 }, { -43603, 10, -4 }, { 28241, 10, -4 } }, z { { 8346, 10, -4 }, { 13325, 10, -4 }, { -17268, 10, -4 }, { -17737, 10, -4 }, { -14699, 10, -4 }, { -2963, 10, -4 }, { -8911, 10, -4 }, { -175, 10, -2 }, { 16391, 10, -4 }, { -18037, 10, -4 }, { -2118, 10, -3 }, { 16083, 10, -4 }, { 9959, 10, -4 }, { 21354, 10, -4 }, { 6629, 10, -4 }, { 7257, 10, -4 }, { 12928, 10, -4 }, { 1037, 10, -4 }, { 11346, 10, -4 }, { 2258, 10, -4 }, { 2197, 10, -4 }, { 11298, 10, -4 }, { 12547, 10, -4 }, { 17113, 10, -4 }, { -12669, 10, -4 }, { -11759, 10, -4 }, { 5456, 10, -4 }, { -14814, 10, -4 }, { -519, 10, -3 }, { -12798, 10, -4 }, { 576, 10, -4 }, { 25215, 10, -4 }, { 29763, 10, -4 }, { 14361, 10, -4 }, { 22384, 10, -4 }, { -3515, 10, -4 }, { -7401, 10, -4 }, { 11145, 10, -4 }, { 4181, 10, -4 }, { 8287, 10, -4 }, { 1713, 10, -4 }, { 5579, 10, -4 }, { 19433, 10, -4 }, { 15902, 10, -4 }, { 21341, 10, -4 }, { -18616, 10, -4 }, { -15407, 10, -4 }, { 1201, 10, -4 }, { 16583, 10, -4 }, { -16945, 10, -4 }, { -28071, 10, -4 }, { 1726, 10, -3 }, { -21179, 10, -4 }, { -30658, 10, -4 }, { 23505, 10, -4 }, { 12436, 10, -4 }, { -18767, 10, -4 }, { -24542, 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 "00019A6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 529946, 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 { 966, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10928967 22 12606035473474803340", "12788726 201 18339076103009983939", "13257819 37 18200590298809984623", "13690498 29 18129667542173799070", "14187579 7 18267022937173483136", "14251757 5 18271801350356576127", "14790565 3 18187649042034153832", "15021287 119 17608073283295050466", "15950262 2 16228832721170681717", "16991981 162 18199489751811130856", "20693207 138 17346032393944286994", "21033650 10 18412828001722467986", "22620623 9 18131060563055109763", "22849339 104 18131066030701237471", "249057 3 18192998119781770706", "25147074 1 18045475570102601562", "255183 451 17552345993053049711", "312425 83 18270697415223780534", "3388396 114 17758406549229706556", "340366 18 18123747548506204522", "3552219 110 16157406507892993810", "46194498 28 17559671944602391864", "6034566 193 17822017488251150716", "633830 44 17822292328047059530", "7237137 82 18413383246304151785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55051, 10, -2 }, { 1339, 10, -2 }, { 51, 10, -1 }, { 219, 10, -2 }, { 1851, 10, -2 }, { 55, 10, -2 }, { -37, 10, -2 }, { 936, 10, -2 }, { -704, 10, -2 }, { -896, 10, -2 }, { -125, 10, -2 }, { 76, 10, -2 }, { -54, 10, -2 }, { -364, 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 { 112078, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3169, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 39, 55, 27, 53, 10, 61, 29, 50, 46, 93, 40, 75, 78, 94, 60, 91, 72, 54, 37, 69, 4, 88, 81, 49, 33, 76, 13, 44, 77, 3, 90, 57, 30, 45, 41, 21, 42, 58, 24, 15, 16, 92, 32, 65, 48, 31, 28, 62, 47, 25, 68, 35, 87, 19, 56, 64, 71, 63, 36, 17, 95, 84, 83, 74, 12, 80, 14, 70, 51, 79, 66, 26, 11, 86, 8, 20, 34, 59, 85, 38, 67, 52, 18, 7, 43, 2, 89, 82, 22, 73, 5, 6, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.68", "10 -0.99", "11 -0.99", "12 -0.99", "13 0.28", "14 0.49", "15 -0.14", "16 -0.14", "18 0.14", "19 0.21", "2 -0.53", "20 0.14", "23 0.08", "24 0.21", "25 0.33", "26 0.16", "27 0.33", "28 0.66", "29 0.66", "3 -0.65", "30 0.91", "38 0.15", "4 -0.65", "45 0.15", "49 0.4", "5 -0.57", "50 0.36", "51 0.36", "52 0.45", "53 0.36", "54 0.36", "55 0.36", "56 0.36", "57 0.5", "58 0.5", "6 -0.57", "7 -0.9", "8 -0.9", "9 -0.21" } }, { 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 { 13, 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 { "19", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 10 donor", "1 11 cation", "1 11 donor", "1 12 cation", "1 12 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 3 5 28 anion", "3 4 6 29 anion", "3 7 8 30 anion", "6 9 15 16 19 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }