PC-Compounds ::= { { id { id cid 1317857 }, 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, 52 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 2, 3, 8, 11, 16, 19, 21, 27, 24, 28, 22, 10, 30, 20, 22, 43, 12, 13, 29, 14, 15, 31, 32, 33, 34, 35, 36, 17, 37, 18, 38, 17, 18, 39, 40, 22, 41, 42, 21, 23, 25, 24, 44, 26, 26, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -57379, 10, -4 }, { -60178, 10, -4 }, { -57381, 10, -4 }, { -4329, 10, -4 }, { 44123, 10, -4 }, { 66704, 10, -4 }, { 21355, 10, -4 }, { -67681, 10, -4 }, { 28134, 10, -4 }, { -68272, 10, -4 }, { -41538, 10, -4 }, { -63951, 10, -4 }, { -82436, 10, -4 }, { -36564, 10, -4 }, { -34009, 10, -4 }, { -16529, 10, -4 }, { -24058, 10, -4 }, { -21504, 10, -4 }, { 5387, 10, -4 }, { 41828, 10, -4 }, { 49556, 10, -4 }, { 19182, 10, -4 }, { 47591, 10, -4 }, { 6108, 10, -3 }, { 63045, 10, -4 }, { 68806, 10, -4 }, { 38476, 10, -4 }, { 80542, 10, -4 }, { -61687, 10, -4 }, { -71587, 10, -4 }, { -7048, 10, -3 }, { -53739, 10, -4 }, { -64239, 10, -4 }, { -89677, 10, -4 }, { -85362, 10, -4 }, { -83241, 10, -4 }, { -42194, 10, -4 }, { -37751, 10, -4 }, { -20224, 10, -4 }, { -16098, 10, -4 }, { 4743, 10, -4 }, { 4045, 10, -4 }, { 2469, 10, -3 }, { 42252, 10, -4 }, { 69121, 10, -4 }, { 79331, 10, -4 }, { 3051, 10, -3 }, { 46216, 10, -4 }, { 34201, 10, -4 }, { 86785, 10, -4 }, { 82396, 10, -4 }, { 83347, 10, -4 } }, y { { -1233, 10, -3 }, { -10132, 10, -4 }, { -25782, 10, -4 }, { 11051, 10, -4 }, { -26794, 10, -4 }, { 21697, 10, -4 }, { 18864, 10, -4 }, { -2643, 10, -4 }, { -3588, 10, -4 }, { 11982, 10, -4 }, { -5339, 10, -4 }, { 1928, 10, -3 }, { 15733, 10, -4 }, { 5044, 10, -4 }, { -10217, 10, -4 }, { 5671, 10, -4 }, { 10549, 10, -4 }, { -4712, 10, -4 }, { 2432, 10, -4 }, { -3119, 10, -4 }, { -14731, 10, -4 }, { 7017, 10, -4 }, { 9122, 10, -4 }, { 9751, 10, -4 }, { -14103, 10, -4 }, { -1863, 10, -4 }, { -34456, 10, -4 }, { 21616, 10, -4 }, { 14877, 10, -4 }, { -6165, 10, -4 }, { 16832, 10, -4 }, { 1653, 10, -3 }, { 30126, 10, -4 }, { 13104, 10, -4 }, { 10435, 10, -4 }, { 26484, 10, -4 }, { 8955, 10, -4 }, { -18203, 10, -4 }, { 18624, 10, -4 }, { -8586, 10, -4 }, { 306, 10, -3 }, { -7951, 10, -4 }, { -12842, 10, -4 }, { 18516, 10, -4 }, { -23114, 10, -4 }, { -2092, 10, -4 }, { -28883, 10, -4 }, { -3726, 10, -3 }, { -43576, 10, -4 }, { 18443, 10, -4 }, { 15675, 10, -4 }, { 31937, 10, -4 } }, z { { -6505, 10, -4 }, { -20566, 10, -4 }, { -108, 10, -3 }, { 5414, 10, -4 }, { 6185, 10, -4 }, { -72, 10, -2 }, { 4748, 10, -4 }, { 2893, 10, -4 }, { 6532, 10, -4 }, { 498, 10, -4 }, { -2941, 10, -4 }, { 13133, 10, -4 }, { -361, 10, -3 }, { -10816, 10, -4 }, { 774, 10, -3 }, { 267, 10, -3 }, { -801, 10, -3 }, { 10545, 10, -4 }, { 11318, 10, -4 }, { 3003, 10, -4 }, { 2899, 10, -4 }, { 7112, 10, -4 }, { -39, 10, -3 }, { -3887, 10, -4 }, { -595, 10, -4 }, { -3989, 10, -4 }, { -4432, 10, -4 }, { -10671, 10, -4 }, { -7719, 10, -4 }, { 11714, 10, -4 }, { 21587, 10, -4 }, { 15968, 10, -4 }, { 11658, 10, -4 }, { 4183, 10, -4 }, { -12742, 10, -4 }, { -552, 10, -3 }, { -1924, 10, -3 }, { 14082, 10, -4 }, { -14188, 10, -4 }, { 1913, 10, -3 }, { 22235, 10, -4 }, { 8033, 10, -4 }, { 8986, 10, -4 }, { -543, 10, -4 }, { -686, 10, -4 }, { -6601, 10, -4 }, { -9462, 10, -4 }, { -11647, 10, -4 }, { -175, 10, -4 }, { -2249, 10, -4 }, { -19684, 10, -4 }, { -13017, 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 "00141BE100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85765, 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 { 55849, 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 { "10299344 5 18342176657064835769", "10595046 47 18410294688398678744", "10835480 77 18187648041738965560", "11135609 187 18410856577036002138", "11181472 205 17916596332165054705", "11315181 36 18413110576638074001", "11524674 6 16487252192934653991", "11638347 137 11383831580352913101", "13668630 136 17703794734327054902", "13885169 127 18130787833038041089", "14251752 14 17917990560359040313", "14251764 18 18131634465523399321", "15119646 104 18341895147691814434", "15183329 4 18341891866568525777", "15276724 80 18336263449219164189", "15301273 46 15195568996381509952", "15348495 7 11167931494254818006", "15352257 5 18412542098471067727", "15361156 5 18334857251414359071", "15537594 2 17775559853945625654", "195137 175 18343027687692196737", "20157964 124 18113618993873070532", "21150785 3 18411138078252131396", "23516275 137 18057345932181139683", "23522609 53 18200054896128908585", "23559900 14 18261951980686915233", "2838139 119 8718831981229429843", "3004659 81 18334010567431864354", "34797466 226 18040155111098299956", "351380 3 17561360690940107670", "4073 2 18259990396277401235", "4098825 35 18336264552867087657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5349, 10, -1 }, { 2606, 10, -2 }, { 264, 10, -2 }, { 113, 10, -2 }, { 232, 10, -2 }, { 142, 10, -2 }, { -16, 10, -2 }, { -611, 10, -2 }, { -594, 10, -2 }, { -259, 10, -2 }, { -28, 10, -2 }, { 102, 10, -2 }, { -8, 10, -2 }, { -187, 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 { 1100159, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3092, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 13, 37, 60, 20, 65, 7, 78, 36, 23, 64, 73, 70, 81, 68, 63, 31, 5, 66, 41, 11, 80, 30, 49, 34, 19, 50, 27, 15, 4, 59, 14, 69, 3, 75, 55, 21, 42, 62, 48, 51, 52, 56, 83, 76, 35, 85, 1, 71, 46, 67, 22, 18, 54, 28, 45, 12, 43, 26, 61, 74, 6, 32, 79, 16, 10, 29, 82, 9, 77, 53, 58, 84, 47, 57, 40, 39, 17, 8, 33, 25, 72, 44, 38, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.45", "10 0.36", "11 -0.01", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.34", "2 -0.65", "20 0.12", "21 0.08", "22 0.57", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "3 -0.65", "30 0.42", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.36", "7 -0.57", "8 -0.91", "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 { 1, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "3 10 12 13 hydrophobe", "6 11 14 15 16 17 18 rings", "6 20 21 23 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }