PC-Compounds ::= { { id { id cid 67452008 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 6, 10, 7, 16, 9, 31, 9, 17, 7, 8, 9, 19, 20, 21, 22, 23, 11, 12, 13, 24, 14, 25, 15, 17, 15, 27, 26, 28, 29, 30, 18, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 9, 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 }, conformers { { x { { -9668, 10, -4 }, { -25861, 10, -4 }, { -27211, 10, -4 }, { -22782, 10, -4 }, { 46646, 10, -4 }, { -20076, 10, -4 }, { -1508, 10, -3 }, { -32438, 10, -4 }, { -23287, 10, -4 }, { 2197, 10, -4 }, { 12119, 10, -4 }, { 436, 10, -3 }, { 24203, 10, -4 }, { 16446, 10, -4 }, { 26367, 10, -4 }, { -21256, 10, -4 }, { 34548, 10, -4 }, { 30771, 10, -4 }, { -9919, 10, -4 }, { -8091, 10, -4 }, { -34855, 10, -4 }, { -41251, 10, -4 }, { -30662, 10, -4 }, { 10539, 10, -4 }, { -3077, 10, -4 }, { 35709, 10, -4 }, { 18158, 10, -4 }, { -29952, 10, -4 }, { -14934, 10, -4 }, { -15744, 10, -4 }, { -29382, 10, -4 }, { 30265, 10, -4 }, { 21205, 10, -4 }, { 38365, 10, -4 } }, y { { -6265, 10, -4 }, { 2169, 10, -3 }, { -21896, 10, -4 }, { -6136, 10, -4 }, { 617, 10, -3 }, { -308, 10, -4 }, { 13365, 10, -4 }, { 816, 10, -4 }, { -949, 10, -3 }, { -8547, 10, -4 }, { 1257, 10, -4 }, { -20682, 10, -4 }, { -1071, 10, -4 }, { -23011, 10, -4 }, { -13205, 10, -4 }, { 34247, 10, -4 }, { 9152, 10, -4 }, { 23913, 10, -4 }, { 18513, 10, -4 }, { 12412, 10, -4 }, { -8795, 10, -4 }, { 4129, 10, -4 }, { 7848, 10, -4 }, { 10491, 10, -4 }, { -2858, 10, -3 }, { -15191, 10, -4 }, { -32486, 10, -4 }, { 40235, 10, -4 }, { 32888, 10, -4 }, { 39578, 10, -4 }, { -27619, 10, -4 }, { 27114, 10, -4 }, { 25695, 10, -4 }, { 29767, 10, -4 } }, z { { 13349, 10, -4 }, { -317, 10, -3 }, { -2211, 10, -4 }, { -17879, 10, -4 }, { -265, 10, -4 }, { 5663, 10, -4 }, { 848, 10, -4 }, { 14554, 10, -4 }, { -611, 10, -3 }, { 6907, 10, -4 }, { 6873, 10, -4 }, { 375, 10, -4 }, { 306, 10, -4 }, { -619, 10, -3 }, { -6226, 10, -4 }, { -799, 10, -3 }, { 268, 10, -4 }, { 899, 10, -4 }, { 9042, 10, -4 }, { -7552, 10, -4 }, { 19243, 10, -4 }, { 8962, 10, -4 }, { 22772, 10, -4 }, { 12368, 10, -4 }, { 569, 10, -4 }, { -11415, 10, -4 }, { -11214, 10, -4 }, { -10826, 10, -4 }, { -16819, 10, -4 }, { -183, 10, -4 }, { -9876, 10, -4 }, { 11334, 10, -4 }, { -409, 10, -3 }, { -4371, 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 "04053C6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667383, 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 { 35587, 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 { "10498660 4 18337103561737769781", "10608611 8 18264212421874404152", "10922523 26 18266750086173909596", "11615756 56 18335420218410772316", "11715629 250 18411423873459409672", "12173636 292 18262803956512275999", "12403259 226 18270115859187085544", "12403260 363 18337659919443723704", "12403814 3 18411987957626984971", "13214271 11 18335148626232749579", "13464514 151 18119530938566581304", "14614273 12 18341896290057799347", "14648413 74 18121500154800866186", "15775835 57 18131360712570553234", "16945 1 18409727335433956995", "17134986 127 17759793754798656885", "18186145 218 18130797745917206646", "18981168 100 16807292393485624933", "20344682 6 18269546311731582127", "21501502 16 18339354167650825194", "21524375 3 18270401723741932298", "22802520 49 18120383059518925544", "23114952 82 18129404647447072990", "23227448 37 18411138022159178285", "23402539 116 18335695104580505802", "23557571 272 17968383445559745243", "23559900 14 17914333477680724494", "2748010 2 18193846941855885448", "5902787 121 10159697963447780868", "7832392 63 18194961838241326932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34108, 10, -2 }, { 634, 10, -2 }, { 304, 10, -2 }, { 112, 10, -2 }, { 344, 10, -2 }, { 179, 10, -2 }, { -3, 10, -2 }, { 231, 10, -2 }, { -13, 10, -2 }, { -75, 10, -2 }, { -91, 10, -2 }, { -86, 10, -2 }, { -12, 10, -2 }, { 55, 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 { 705426, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 157, 80, 18, 148, 20, 40, 104, 149, 44, 152, 98, 89, 143, 53, 19, 136, 137, 160, 110, 124, 158, 120, 91, 142, 41, 128, 97, 96, 159, 132, 151, 31, 90, 140, 3, 84, 34, 77, 46, 118, 147, 50, 82, 67, 70, 17, 10, 156, 111, 141, 108, 116, 106, 29, 115, 153, 154, 146, 122, 144, 6, 68, 135, 109, 94, 65, 30, 112, 60, 23, 24, 16, 35, 33, 125, 56, 87, 150, 57, 52, 32, 79, 47, 119, 107, 48, 101, 45, 73, 99, 43, 55, 51, 145, 161, 63, 83, 36, 42, 54, 133, 113, 130, 49, 14, 126, 69, 66, 93, 39, 88, 134, 61, 72, 11, 7, 139, 76, 38, 28, 155, 64, 71, 74, 5, 13, 105, 8, 127, 86, 75, 162, 9, 92, 25, 26, 58, 15, 2, 100, 117, 27, 138, 114, 129, 4, 62, 37, 85, 59, 78, 102, 103, 131, 95, 81, 123, 21, 121, 22, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 0.09", "14 -0.15", "15 -0.15", "16 0.28", "17 0.42", "18 0.06", "2 -0.56", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.65", "31 0.5", "4 -0.57", "5 -0.57", "6 0.34", "7 0.28", "9 0.66" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 9 anion", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 18, 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 } } }