PC-Compounds ::= { { id { id cid 70042112 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 13, 13, 13 }, aid2 { 8, 9, 11, 22, 10, 11, 12, 7, 8, 18, 9, 11, 14, 10, 15, 16, 17, 12, 13, 19, 20, 21 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 11, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 10, below 15, 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 }, conformers { { x { { -173, 10, -3 }, { 41291, 10, -4 }, { -14351, 10, -4 }, { 29883, 10, -4 }, { -38197, 10, -4 }, { 6455, 10, -4 }, { 18029, 10, -4 }, { -5432, 10, -4 }, { 15868, 10, -4 }, { -16321, 10, -4 }, { 30053, 10, -4 }, { -30665, 10, -4 }, { -34883, 10, -4 }, { 19137, 10, -4 }, { -8234, 10, -4 }, { 21946, 10, -4 }, { 18001, 10, -4 }, { 6478, 10, -4 }, { -31431, 10, -4 }, { -4579, 10, -3 }, { -30757, 10, -4 }, { 49315, 10, -4 } }, y { { -19043, 10, -4 }, { -286, 10, -3 }, { 10442, 10, -4 }, { 16117, 10, -4 }, { -4232, 10, -4 }, { 5636, 10, -4 }, { -3177, 10, -4 }, { -2703, 10, -4 }, { -15324, 10, -4 }, { 3527, 10, -4 }, { 46, 10, -2 }, { 1244, 10, -4 }, { 5773, 10, -4 }, { -5983, 10, -4 }, { -3576, 10, -4 }, { -23855, 10, -4 }, { -13219, 10, -4 }, { 13034, 10, -4 }, { -1373, 10, -4 }, { 6443, 10, -4 }, { 15687, 10, -4 }, { 2082, 10, -4 } }, z { { 1956, 10, -4 }, { -2175, 10, -4 }, { 13087, 10, -4 }, { 3239, 10, -4 }, { 684, 10, -3 }, { -3431, 10, -4 }, { -5066, 10, -4 }, { -4799, 10, -4 }, { 3874, 10, -4 }, { 3182, 10, -4 }, { -845, 10, -4 }, { -1103, 10, -4 }, { -1476, 10, -3 }, { -15621, 10, -4 }, { -15334, 10, -4 }, { 717, 10, -4 }, { 1441, 10, -3 }, { -10439, 10, -4 }, { -22264, 10, -4 }, { -15164, 10, -4 }, { -16803, 10, -4 }, { 549, 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 "042CC20000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 189047, 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 { 40655, 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 { "10219947 1 18040438789129443908", "11062470 55 15791734100417876940", "11543360 7 16128369436690187628", "12119455 92 17895461566594181046", "12932764 1 18261114045620951535", "13380535 76 18412265038731429790", "14325111 11 18408041805736042807", "15219456 202 17749948852321777287", "15775835 57 18334575737192274518", "16945 1 18060132133035729103", "170605 34 18342178873262809230", "18186145 218 18413672413229380604", "200 152 18130497566057254821", "20279233 1 17749391434307345087", "20645477 70 18265043640170822607", "21028194 46 18334581247761870278", "228727 97 17846500318214858073", "23402539 116 17632855304722401468", "23402655 69 18131632248924551180", "23557571 272 17458067032667011687", "57812782 119 17458346355574995295", "6333272 397 18336830908713601160", "7364860 26 18268712706056534598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24293, 10, -2 }, { 653, 10, -2 }, { 148, 10, -2 }, { 98, 10, -2 }, { 5, 10, -2 }, { 54, 10, -2 }, { -3, 10, -2 }, { -157, 10, -2 }, { -62, 10, -2 }, { -61, 10, -2 }, { 17, 10, -2 }, { 75, 10, -2 }, { -2, 10, -1 }, { 31, 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 { 479668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1459, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 167, 52, 126, 37, 14, 137, 124, 142, 67, 136, 64, 51, 130, 22, 3, 123, 114, 141, 49, 166, 138, 9, 161, 159, 140, 122, 10, 133, 110, 165, 23, 139, 7, 116, 58, 56, 168, 113, 48, 4, 54, 43, 147, 108, 107, 68, 157, 92, 76, 85, 153, 156, 20, 77, 5, 125, 105, 118, 164, 38, 135, 162, 8, 26, 97, 34, 104, 134, 158, 152, 111, 131, 78, 17, 45, 36, 154, 129, 73, 50, 71, 12, 18, 81, 145, 115, 120, 151, 82, 103, 31, 88, 98, 25, 53, 93, 21, 87, 84, 2, 80, 127, 99, 40, 119, 163, 79, 24, 13, 106, 16, 155, 117, 15, 66, 6, 86, 89, 35, 28, 62, 144, 75, 69, 46, 132, 70, 60, 29, 109, 150, 83, 11, 27, 91, 112, 47, 41, 149, 95, 19, 146, 90, 42, 39, 101, 59, 44, 160, 94, 121, 74, 33, 30, 100, 143, 32, 148, 128, 102, 61, 57, 96, 63, 55, 72, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.46", "10 0.51", "11 0.66", "12 0.51", "13 0.06", "18 0.36", "2 -0.65", "22 0.5", "3 -0.57", "4 -0.57", "5 -0.57", "6 -0.9", "7 0.33", "8 0.56", "9 0.23" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "3 2 4 11 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }