PC-Compounds ::= { { id { id cid 70696745 }, 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 }, element { f, o, o, n, n, n, 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 }, isotope { { aid 1, value 18 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 25 }, aid2 { 21, 11, 15, 12, 23, 9, 14, 28, 8, 16, 9, 16, 8, 9, 10, 13, 11, 26, 12, 13, 27, 17, 18, 21, 29, 30, 31, 19, 32, 20, 33, 22, 24, 22, 34, 35, 36, 37, 38, 39, 40, 25, 41 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, triple, single } }, 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 }, conformers { { x { { -49117, 10, -4 }, { -34849, 10, -4 }, { -46539, 10, -4 }, { 13087, 10, -4 }, { -5515, 10, -4 }, { 13943, 10, -4 }, { -6809, 10, -4 }, { -12589, 10, -4 }, { 6571, 10, -4 }, { -14303, 10, -4 }, { -2765, 10, -3 }, { -33484, 10, -4 }, { -25964, 10, -4 }, { 26447, 10, -4 }, { -36215, 10, -4 }, { 7364, 10, -4 }, { 34565, 10, -4 }, { 31603, 10, -4 }, { 47841, 10, -4 }, { 4488, 10, -3 }, { -49334, 10, -4 }, { 52998, 10, -4 }, { -56241, 10, -4 }, { 56159, 10, -4 }, { 63151, 10, -4 }, { -9857, 10, -4 }, { -30699, 10, -4 }, { 7499, 10, -4 }, { -3603, 10, -3 }, { -279, 10, -2 }, { 1301, 10, -3 }, { 30596, 10, -4 }, { 25392, 10, -4 }, { 48895, 10, -4 }, { -50881, 10, -4 }, { -57787, 10, -4 }, { 63325, 10, -4 }, { -55584, 10, -4 }, { -54878, 10, -4 }, { -66173, 10, -4 }, { 69351, 10, -4 } }, y { { -36586, 10, -4 }, { -13178, 10, -4 }, { 11961, 10, -4 }, { -4421, 10, -4 }, { 32403, 10, -4 }, { 19039, 10, -4 }, { 8515, 10, -4 }, { 2128, 10, -3 }, { 8108, 10, -4 }, { -3045, 10, -4 }, { -1942, 10, -4 }, { 10642, 10, -4 }, { 22092, 10, -4 }, { -8351, 10, -4 }, { -22685, 10, -4 }, { 30678, 10, -4 }, { -1573, 10, -4 }, { -19037, 10, -4 }, { -5479, 10, -4 }, { -22942, 10, -4 }, { -3001, 10, -3 }, { -16164, 10, -4 }, { 11916, 10, -4 }, { 1471, 10, -4 }, { 731, 10, -3 }, { -12947, 10, -4 }, { 31864, 10, -4 }, { -11322, 10, -4 }, { -17764, 10, -4 }, { -29782, 10, -4 }, { 39676, 10, -4 }, { 6683, 10, -4 }, { -24404, 10, -4 }, { -31259, 10, -4 }, { -37372, 10, -4 }, { -23077, 10, -4 }, { -19329, 10, -4 }, { 2718, 10, -4 }, { 20624, 10, -4 }, { 12456, 10, -4 }, { 1249, 10, -3 } }, z { { -9695, 10, -4 }, { -6617, 10, -4 }, { -858, 10, -3 }, { 7628, 10, -4 }, { 4332, 10, -4 }, { 9182, 10, -4 }, { 2636, 10, -4 }, { 1683, 10, -4 }, { 6458, 10, -4 }, { -158, 10, -4 }, { -3932, 10, -4 }, { -4911, 10, -4 }, { -2115, 10, -4 }, { 5853, 10, -4 }, { 3935, 10, -4 }, { 7938, 10, -4 }, { -3241, 10, -4 }, { 13189, 10, -4 }, { -5001, 10, -4 }, { 11432, 10, -4 }, { 2223, 10, -4 }, { 2336, 10, -4 }, { 1875, 10, -4 }, { -14313, 10, -4 }, { -22136, 10, -4 }, { 382, 10, -4 }, { -294, 10, -3 }, { 12573, 10, -4 }, { 13734, 10, -4 }, { 3276, 10, -4 }, { 10057, 10, -4 }, { -9112, 10, -4 }, { 20316, 10, -4 }, { 17147, 10, -4 }, { 10152, 10, -4 }, { 1946, 10, -4 }, { 1079, 10, -4 }, { 7766, 10, -4 }, { 8364, 10, -4 }, { -2666, 10, -4 }, { -29074, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436BF2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 96564, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45847, 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 { "10050765 1 18268705181874952377", "10595046 47 18186804673502702670", "10906281 52 18127419960318756709", "11045515 52 18113616742540743652", "12236239 1 18041284244641009604", "12553582 1 18267849619455974361", "12788726 201 18269559329914814592", "13140716 1 18342448262523387105", "13540713 4 18195506285992933049", "13631057 29 18409733984633836998", "13690498 29 18336828688547935863", "14251757 5 18337387128600975525", "14767858 380 18188500202226996766", "14790565 3 17979356357047119361", "15250474 111 18189890920948294962", "15537594 2 18408612447875736162", "17492 89 18196081373608335323", "18681886 176 18266454318638418634", "19319366 153 17895471410839111363", "20775530 9 18269550705905216635", "21054139 6 18259702286230391090", "221490 88 18338230578357162881", "22950370 63 18411139134160030115", "23522609 53 18195270848022173233", "23557571 272 17773600416887675732", "23559900 14 18340192051182527712", "238078 22 18411704274573152552", "3004659 81 18189049794827040890", "329604 57 18335139825734269162", "335352 9 18340199710116674613", "34797466 226 17632857513021783452", "3737641 26 18050007998077592947", "44062 13 18411694375106155871", "474 4 17531825567278105452", "5104073 3 18272923942753421313", "5486654 36 18410015459826890963", "6058803 2 18116155455397234170", "6669772 16 17693101077710028004", "67856867 119 18187642463219876960", "6823239 73 18342727546776483968", "7237137 82 18333733528581312143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48053, 10, -2 }, { 1403, 10, -2 }, { 367, 10, -2 }, { 124, 10, -2 }, { 629, 10, -2 }, { 88, 10, -2 }, { 34, 10, -2 }, { 709, 10, -2 }, { 564, 10, -2 }, { -421, 10, -2 }, { -58, 10, -2 }, { 182, 10, -2 }, { -1, 10, -2 }, { -184, 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 { 1041642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 115, 58, 59, 48, 120, 46, 5, 131, 112, 111, 103, 90, 14, 91, 52, 25, 69, 126, 100, 15, 77, 9, 145, 41, 110, 17, 125, 137, 20, 116, 109, 117, 7, 49, 23, 148, 82, 32, 121, 47, 132, 11, 94, 56, 95, 3, 39, 34, 44, 33, 124, 105, 84, 36, 28, 38, 65, 102, 133, 83, 86, 40, 127, 12, 134, 67, 108, 66, 35, 85, 31, 129, 119, 16, 75, 51, 138, 6, 130, 114, 54, 70, 29, 99, 80, 107, 149, 136, 19, 21, 50, 144, 146, 88, 118, 68, 98, 27, 151, 57, 87, 81, 141, 42, 71, 72, 60, 104, 61, 128, 123, 37, 8, 150, 89, 74, 106, 78, 93, 142, 97, 13, 45, 63, 92, 73, 140, 26, 18, 113, 122, 152, 62, 24, 147, 22, 53, 101, 79, 139, 64, 2, 30, 10, 135, 43, 4, 76, 55, 96, 143 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.34", "10 -0.15", "11 0.08", "12 0.08", "13 -0.15", "14 0.1", "15 0.28", "16 0.47", "17 -0.15", "18 -0.15", "19 0.07", "2 -0.36", "20 -0.15", "21 0.34", "22 -0.15", "23 0.28", "24 -0.07", "25 -0.18", "26 0.15", "27 0.15", "28 0.4", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "37 0.15", "4 -0.6", "41 0.18", "5 -0.62", "6 -0.62", "8 0.31", "9 0.41" } }, { 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 { 6, 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 { "9", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 donor", "3 4 6 9 cation", "3 5 6 16 cation", "6 14 17 18 19 20 22 rings", "6 5 6 7 8 9 16 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 3 } } }