PC-Compounds ::= { { id { id cid 41271325 }, 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 }, element { s, o, o, o, o, o, n, n, n, c, c, c, c, 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 }, charge { { aid 5, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32 }, aid2 { 12, 19, 15, 19, 20, 33, 33, 10, 11, 16, 13, 15, 19, 20, 23, 42, 14, 17, 21, 22, 14, 15, 20, 34, 35, 36, 18, 37, 18, 38, 39, 25, 40, 26, 41, 24, 28, 29, 30, 27, 43, 27, 44, 33, 31, 45, 32, 46, 47, 48, 49, 32, 50, 51 }, order { single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 1, lbottom 15, right 14, rtop 10, rbottom 36, parity same, type planar } }, 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 }, conformers { { x { { 8195, 10, -4 }, { -2651, 10, -4 }, { -16909, 10, -4 }, { -24849, 10, -4 }, { 24459, 10, -4 }, { 42791, 10, -4 }, { 44261, 10, -4 }, { -12412, 10, -4 }, { -44956, 10, -4 }, { 35882, 10, -4 }, { 4189, 10, -3 }, { 10892, 10, -4 }, { -2626, 10, -3 }, { 22822, 10, -4 }, { -1919, 10, -4 }, { 557, 10, -2 }, { 4207, 10, -3 }, { 54608, 10, -4 }, { -9289, 10, -4 }, { -3173, 10, -3 }, { 50526, 10, -4 }, { 30899, 10, -4 }, { -53495, 10, -4 }, { -66603, 10, -4 }, { 48169, 10, -4 }, { 28543, 10, -4 }, { 37179, 10, -4 }, { -48647, 10, -4 }, { -74864, 10, -4 }, { -72062, 10, -4 }, { -56907, 10, -4 }, { -70015, 10, -4 }, { 34678, 10, -4 }, { -2687, 10, -3 }, { -32263, 10, -4 }, { 23327, 10, -4 }, { 63673, 10, -4 }, { 38063, 10, -4 }, { 62034, 10, -4 }, { 59113, 10, -4 }, { 24148, 10, -4 }, { -49017, 10, -4 }, { 5506, 10, -3 }, { 19923, 10, -4 }, { -38665, 10, -4 }, { -85102, 10, -4 }, { -82469, 10, -4 }, { -71878, 10, -4 }, { -66284, 10, -4 }, { -53148, 10, -4 }, { -76446, 10, -4 } }, y { { -3045, 10, -3 }, { -10655, 10, -4 }, { -35383, 10, -4 }, { -1108, 10, -4 }, { 4976, 10, -3 }, { 52391, 10, -4 }, { -10772, 10, -4 }, { -22781, 10, -4 }, { -6161, 10, -4 }, { -20733, 10, -4 }, { 3006, 10, -4 }, { -21064, 10, -4 }, { -20821, 10, -4 }, { -1741, 10, -3 }, { -17395, 10, -4 }, { -16294, 10, -4 }, { -32795, 10, -4 }, { -29985, 10, -4 }, { -29995, 10, -4 }, { -8248, 10, -4 }, { 11281, 10, -4 }, { 8469, 10, -4 }, { 4425, 10, -4 }, { 5156, 10, -4 }, { 25018, 10, -4 }, { 22206, 10, -4 }, { 30481, 10, -4 }, { 14211, 10, -4 }, { 15672, 10, -4 }, { -5185, 10, -4 }, { 24727, 10, -4 }, { 25458, 10, -4 }, { 44972, 10, -4 }, { -19764, 10, -4 }, { -29401, 10, -4 }, { -11172, 10, -4 }, { -10169, 10, -4 }, { -42579, 10, -4 }, { -37154, 10, -4 }, { 7196, 10, -4 }, { 2247, 10, -4 }, { -13045, 10, -4 }, { 31207, 10, -4 }, { 26174, 10, -4 }, { 14379, 10, -4 }, { 16398, 10, -4 }, { -3105, 10, -4 }, { -15075, 10, -4 }, { -5434, 10, -4 }, { 32352, 10, -4 }, { 33648, 10, -4 } }, z { { 10136, 10, -4 }, { -20688, 10, -4 }, { 16149, 10, -4 }, { 6673, 10, -4 }, { 5519, 10, -4 }, { -7396, 10, -4 }, { 1566, 10, -4 }, { -3134, 10, -4 }, { -4365, 10, -4 }, { -2722, 10, -4 }, { 101, 10, -3 }, { -4001, 10, -4 }, { -7055, 10, -4 }, { -8714, 10, -4 }, { -10504, 10, -4 }, { 6715, 10, -4 }, { -279, 10, -4 }, { 569, 10, -3 }, { 8256, 10, -4 }, { -552, 10, -4 }, { -6169, 10, -4 }, { 7637, 10, -4 }, { -45, 10, -3 }, { -516, 10, -3 }, { -6719, 10, -4 }, { 7086, 10, -4 }, { -92, 10, -4 }, { 8228, 10, -4 }, { -1193, 10, -4 }, { -14464, 10, -4 }, { 12195, 10, -4 }, { 7484, 10, -4 }, { -688, 10, -4 }, { -1794, 10, -3 }, { -3847, 10, -4 }, { -17619, 10, -4 }, { 1073, 10, -3 }, { -2556, 10, -4 }, { 8901, 10, -4 }, { -11444, 10, -4 }, { 13459, 10, -4 }, { -10645, 10, -4 }, { -124, 10, -2 }, { 1238, 10, -3 }, { 12353, 10, -4 }, { -4764, 10, -4 }, { -1719, 10, -3 }, { -9765, 10, -4 }, { -23764, 10, -4 }, { 18957, 10, -4 }, { 10575, 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 "0275C01D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 997527, 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 { 55884, 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 { "10675989 125 18410011048674230512", "11101153 10 18341890793417740181", "11456790 92 18115305558083175290", "11479125 193 18266467683690674505", "12107183 9 18340200796057818914", "12925494 130 18264768938093228216", "13878862 14 18263625355758588350", "13944108 23 18410299112342016820", "14849402 71 18409731724932361103", "15001296 14 18334852840272430593", "15183329 4 18060140916750375305", "15326921 28 17332794454693583120", "16067689 134 17982752787236270961", "16087824 20 18339082563110276008", "16112460 7 18411140207933801448", "19053607 189 18196080265074497296", "19302320 297 18269284456703608649", "20715895 44 18272369737427793146", "21315764 268 18335134259408849989", "22122407 14 18411990156481604331", "2838139 119 18273208682448913327", "3103668 31 17761218713768657918", "397830 11 18187659032993156923", "3986486 107 18199209372704455756", "4144715 1 18261685864687822251", "44555599 121 18342737395410949071", "4760202 170 18120358866854780365", "50080093 196 17907316363769067697", "5104073 3 18040433321494509154", "53794403 172 18409732884558077037", "57724786 102 18409444808332261510", "58902169 19 18059000697301521887", "5951187 136 18343030986353297790", "6371009 1 18200593588401700601" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63868, 10, -2 }, { 189, 10, -1 }, { 622, 10, -2 }, { 119, 10, -2 }, { 3158, 10, -2 }, { 693, 10, -2 }, { 11, 10, -2 }, { 1004, 10, -2 }, { 33, 10, -2 }, { -94, 10, -1 }, { -77, 10, -2 }, { 72, 10, -2 }, { -37, 10, -2 }, { -205, 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 { 1388828, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3496, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 41, 116, 79, 124, 6, 78, 14, 2, 86, 25, 75, 127, 54, 76, 56, 84, 107, 123, 96, 32, 87, 104, 100, 105, 19, 57, 33, 21, 66, 99, 38, 88, 23, 102, 27, 37, 52, 60, 117, 111, 129, 77, 69, 106, 29, 35, 42, 55, 112, 26, 7, 98, 85, 65, 43, 110, 120, 45, 108, 18, 94, 71, 22, 125, 44, 12, 128, 20, 122, 58, 5, 91, 40, 109, 121, 103, 89, 67, 51, 47, 80, 28, 118, 24, 64, 53, 74, 34, 36, 39, 101, 30, 72, 59, 115, 63, 15, 68, 16, 10, 3, 46, 130, 81, 119, 62, 92, 70, 61, 114, 113, 17, 13, 93, 48, 50, 83, 82, 49, 95, 126, 90, 31, 8, 73, 97, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.24", "10 -0.2", "11 -0.02", "12 0.12", "13 0.36", "14 -0.11", "15 0.62", "16 -0.3", "17 -0.15", "18 -0.15", "19 0.77", "2 -0.57", "20 0.57", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.18", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 0.98", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "50 0.15", "51 0.15", "6 -0.9", "7 0.33", "8 -0.42", "9 -0.55" } }, { 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 { 74, 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 { "11", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "3 5 6 33 anion", "5 1 8 12 15 19 rings", "5 7 10 16 17 18 rings", "6 11 21 22 25 26 27 rings", "6 23 24 28 29 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }