PC-Compounds ::= { { id { id cid 49795172 }, 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 }, element { cl, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 19, 5, 6, 9, 18, 14, 15, 28, 29, 10, 12, 15, 14, 39, 11, 13, 14, 12, 30, 31, 32, 33, 34, 35, 36, 16, 17, 37, 38, 19, 20, 21, 22, 23, 24, 40, 26, 41, 27, 42, 25, 43, 25, 44, 45, 28, 46, 28, 47, 48, 49, 50 }, order { single, double, double, single, single, 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, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 13, below 14, parity any, 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 }, conformers { { x { { -5502, 10, -4 }, { 16197, 10, -4 }, { 32091, 10, -4 }, { 2228, 10, -4 }, { 25153, 10, -4 }, { 12704, 10, -4 }, { -34603, 10, -4 }, { 21733, 10, -4 }, { 21847, 10, -4 }, { 32254, 10, -4 }, { 40811, 10, -4 }, { 30373, 10, -4 }, { 36943, 10, -4 }, { 29046, 10, -4 }, { 8372, 10, -4 }, { 1491, 10, -4 }, { -12964, 10, -4 }, { 1026, 10, -4 }, { -16996, 10, -4 }, { -22489, 10, -4 }, { -1081, 10, -3 }, { 888, 10, -4 }, { -30554, 10, -4 }, { -36048, 10, -4 }, { -40081, 10, -4 }, { -22783, 10, -4 }, { -11084, 10, -4 }, { -2292, 10, -3 }, { -46323, 10, -4 }, { 41878, 10, -4 }, { 50803, 10, -4 }, { 32942, 10, -4 }, { 26947, 10, -4 }, { 38903, 10, -4 }, { 46241, 10, -4 }, { 29476, 10, -4 }, { 2616, 10, -4 }, { 6165, 10, -4 }, { 1997, 10, -3 }, { -19526, 10, -4 }, { -1097, 10, -3 }, { 9995, 10, -4 }, { -33858, 10, -4 }, { -43466, 10, -4 }, { -50637, 10, -4 }, { -31607, 10, -4 }, { -11127, 10, -4 }, { -45575, 10, -4 }, { -48688, 10, -4 }, { -5467, 10, -3 } }, y { { -14898, 10, -4 }, { 22212, 10, -4 }, { 1563, 10, -3 }, { -10035, 10, -4 }, { 3293, 10, -3 }, { 20261, 10, -4 }, { 28922, 10, -4 }, { -18102, 10, -4 }, { 7437, 10, -4 }, { -8688, 10, -4 }, { -16087, 10, -4 }, { -27319, 10, -4 }, { -10794, 10, -4 }, { 6077, 10, -4 }, { -18697, 10, -4 }, { -31077, 10, -4 }, { -28334, 10, -4 }, { 24223, 10, -4 }, { -21097, 10, -4 }, { -33216, 10, -4 }, { 18959, 10, -4 }, { 31069, 10, -4 }, { -18745, 10, -4 }, { -30864, 10, -4 }, { -23628, 10, -4 }, { 20542, 10, -4 }, { 32652, 10, -4 }, { 27389, 10, -4 }, { 23279, 10, -4 }, { -1108, 10, -3 }, { -19134, 10, -4 }, { -36163, 10, -4 }, { -30165, 10, -4 }, { -21341, 10, -4 }, { -5313, 10, -4 }, { -7247, 10, -4 }, { -38822, 10, -4 }, { -35126, 10, -4 }, { -102, 10, -3 }, { -38852, 10, -4 }, { 13759, 10, -4 }, { 35212, 10, -4 }, { -13108, 10, -4 }, { -34657, 10, -4 }, { -21785, 10, -4 }, { 16232, 10, -4 }, { 37984, 10, -4 }, { 12379, 10, -4 }, { 27991, 10, -4 }, { 25422, 10, -4 } }, z { { 23168, 10, -4 }, { 14299, 10, -4 }, { -11639, 10, -4 }, { -1345, 10, -3 }, { 10395, 10, -4 }, { 28238, 10, -4 }, { -15312, 10, -4 }, { -4413, 10, -4 }, { 7782, 10, -4 }, { -7665, 10, -4 }, { 2688, 10, -4 }, { 2686, 10, -4 }, { -2191, 10, -3 }, { -4532, 10, -4 }, { -7245, 10, -4 }, { -2149, 10, -4 }, { 66, 10, -3 }, { 5457, 10, -4 }, { 11881, 10, -4 }, { -8284, 10, -4 }, { 10632, 10, -4 }, { -6694, 10, -4 }, { 14161, 10, -4 }, { -6004, 10, -4 }, { 5218, 10, -4 }, { 3653, 10, -4 }, { -13672, 10, -4 }, { -85, 10, -2 }, { -9449, 10, -4 }, { 12385, 10, -4 }, { -604, 10, -4 }, { -3205, 10, -4 }, { 12659, 10, -4 }, { -24175, 10, -4 }, { -2381, 10, -3 }, { -29107, 10, -4 }, { -9841, 10, -4 }, { 6869, 10, -4 }, { 13321, 10, -4 }, { -17092, 10, -4 }, { 20151, 10, -4 }, { -10924, 10, -4 }, { 22849, 10, -4 }, { -12972, 10, -4 }, { 6985, 10, -4 }, { 8259, 10, -4 }, { -2314, 10, -3 }, { -865, 10, -3 }, { 151, 10, -4 }, { -16204, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7D06400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 616228, 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 { 45694, 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 { "10316853 100 18337103459460511789", "108634 29 18126004867073134846", "11285246 1 16258173037779798390", "11370993 70 17610906686047055349", "11513181 2 17272314575707756759", "11578080 2 17630865235862979434", "12156800 1 18046874187526381906", "12422481 6 18055615460034299824", "13122387 1 17833838170521396503", "13149001 5 18270672065625367648", "13402501 40 18337955585024106769", "15210252 30 17825958301218370700", "17093844 170 18123747818598286961", "17357779 13 18269842067500666055", "17492 54 18118693110284300917", "19930381 70 17400639823674402359", "20691752 17 17978518859666490642", "20764821 26 18409164420298820341", "20775438 99 17910915224551447391", "23419403 2 17488441075317210338", "238 59 17685218274779904765", "238918 7 17911775166586378985", "3052486 1 18114174220525767105", "35225 105 18049183093214691398", "4409770 3 18196106442889356558", "463206 1 17907848510200866141", "484989 97 18336830793197831655", "513202 73 17975942627404582768", "6376802 137 17127312898145506130", "7237137 82 18123786147693396438" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56322, 10, -2 }, { 694, 10, -2 }, { 589, 10, -2 }, { 191, 10, -2 }, { 49, 10, -2 }, { 104, 10, -2 }, { -66, 10, -2 }, { -162, 10, -2 }, { 213, 10, -2 }, { 372, 10, -2 }, { 55, 10, -2 }, { -34, 10, -2 }, { 58, 10, -2 }, { 199, 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 { 1179565, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 88, 136, 114, 36, 42, 91, 13, 140, 16, 71, 7, 77, 123, 118, 98, 100, 149, 9, 147, 19, 145, 4, 48, 135, 144, 72, 148, 47, 20, 70, 104, 125, 124, 127, 120, 61, 45, 110, 130, 134, 37, 115, 117, 86, 89, 69, 97, 99, 81, 151, 29, 94, 17, 141, 5, 53, 21, 54, 63, 102, 101, 90, 131, 51, 106, 74, 137, 143, 129, 113, 73, 11, 121, 83, 40, 58, 12, 35, 132, 38, 93, 30, 92, 27, 50, 116, 96, 18, 103, 46, 39, 52, 79, 65, 146, 31, 150, 76, 25, 41, 14, 6, 122, 84, 34, 26, 142, 2, 23, 64, 8, 28, 126, 62, 55, 87, 66, 95, 59, 133, 128, 108, 57, 68, 112, 82, 80, 32, 24, 43, 85, 138, 119, 107, 22, 67, 105, 33, 3, 75, 60, 78, 139, 49, 10, 109, 15, 56, 44, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.28", "12 0.22", "14 0.75", "15 0.57", "16 0.2", "17 -0.14", "18 -0.01", "19 0.18", "2 1.45", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.28", "3 -0.57", "39 0.42", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.65", "7 -0.36", "8 -0.51", "9 -0.79" } }, { 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 { 88, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "4 8 10 11 12 rings", "6 17 19 20 23 24 25 rings", "6 18 21 22 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }