PC-Compounds ::= { { id { id cid 25161846 }, 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 { o, o, o, o, o, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 27, 27, 27 }, aid2 { 10, 15, 14, 16, 13, 16, 26, 8, 13, 33, 8, 9, 28, 29, 30, 31, 11, 12, 16, 17, 32, 18, 34, 19, 35, 14, 36, 37, 21, 22, 38, 39, 40, 23, 41, 23, 42, 24, 25, 26, 24, 43, 25, 44, 45, 46, 47, 27, 48, 49, 50 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 16, bottom 17, below 32, 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 { { -30382, 10, -4 }, { 3913, 10, -4 }, { 25275, 10, -4 }, { -5933, 10, -4 }, { -78719, 10, -4 }, { 40276, 10, -4 }, { 56373, 10, -4 }, { 52411, 10, -4 }, { 59076, 10, -4 }, { -19547, 10, -4 }, { 48706, 10, -4 }, { 71946, 10, -4 }, { 27671, 10, -4 }, { 16814, 10, -4 }, { -39736, 10, -4 }, { -6646, 10, -4 }, { -19716, 10, -4 }, { 51205, 10, -4 }, { 74447, 10, -4 }, { -58772, 10, -4 }, { -35931, 10, -4 }, { -5306, 10, -3 }, { 64076, 10, -4 }, { -45449, 10, -4 }, { -62578, 10, -4 }, { -68696, 10, -4 }, { -67025, 10, -4 }, { 65301, 10, -4 }, { 48495, 10, -4 }, { 51014, 10, -4 }, { 60266, 10, -4 }, { -20323, 10, -4 }, { 4114, 10, -3 }, { 38636, 10, -4 }, { 80104, 10, -4 }, { 18601, 10, -4 }, { 17249, 10, -4 }, { -18448, 10, -4 }, { -29326, 10, -4 }, { -11749, 10, -4 }, { 4313, 10, -3 }, { 84467, 10, -4 }, { -25603, 10, -4 }, { -56078, 10, -4 }, { 66022, 10, -4 }, { -42187, 10, -4 }, { -72919, 10, -4 }, { -613, 10, -2 }, { -62049, 10, -4 }, { -76913, 10, -4 } }, y { { 16591, 10, -4 }, { 17346, 10, -4 }, { 21178, 10, -4 }, { 11143, 10, -4 }, { -17532, 10, -4 }, { 1443, 10, -3 }, { 3604, 10, -4 }, { 16189, 10, -4 }, { -8189, 10, -4 }, { 19067, 10, -4 }, { -16859, 10, -4 }, { -10423, 10, -4 }, { 171, 10, -2 }, { 14392, 10, -4 }, { 7428, 10, -4 }, { 15247, 10, -4 }, { 33805, 10, -4 }, { -27764, 10, -4 }, { -21327, 10, -4 }, { -11218, 10, -4 }, { -5735, 10, -4 }, { 11268, 10, -4 }, { -29997, 10, -4 }, { -15058, 10, -4 }, { 1945, 10, -4 }, { -20942, 10, -4 }, { -3569, 10, -3 }, { 5688, 10, -4 }, { 931, 10, -4 }, { 24485, 10, -4 }, { 19049, 10, -4 }, { 13067, 10, -4 }, { 11042, 10, -4 }, { -15254, 10, -4 }, { -3727, 10, -4 }, { 2071, 10, -3 }, { 3811, 10, -4 }, { 40057, 10, -4 }, { 36555, 10, -4 }, { 36332, 10, -4 }, { -34516, 10, -4 }, { -23064, 10, -4 }, { -889, 10, -3 }, { 21507, 10, -4 }, { -38487, 10, -4 }, { -25214, 10, -4 }, { 5111, 10, -4 }, { -40686, 10, -4 }, { -36848, 10, -4 }, { -40303, 10, -4 } }, z { { -10074, 10, -4 }, { 181, 10, -4 }, { 1626, 10, -3 }, { -19729, 10, -4 }, { 13154, 10, -4 }, { -184, 10, -4 }, { 15141, 10, -4 }, { 7459, 10, -4 }, { 6125, 10, -4 }, { -1248, 10, -4 }, { 2683, 10, -4 }, { 1233, 10, -4 }, { 4927, 10, -4 }, { -5267, 10, -4 }, { -5993, 10, -4 }, { -8217, 10, -4 }, { 241, 10, -3 }, { -5649, 10, -4 }, { -7099, 10, -4 }, { 2264, 10, -4 }, { -3383, 10, -4 }, { -4477, 10, -4 }, { -10539, 10, -4 }, { 746, 10, -4 }, { -349, 10, -4 }, { 6562, 10, -4 }, { 3062, 10, -4 }, { 21171, 10, -4 }, { 22306, 10, -4 }, { 14477, 10, -4 }, { 378, 10, -4 }, { 7916, 10, -4 }, { -9723, 10, -4 }, { 644, 10, -3 }, { 3827, 10, -4 }, { -14044, 10, -4 }, { -8093, 10, -4 }, { -6502, 10, -4 }, { 6887, 10, -4 }, { 9476, 10, -4 }, { -8325, 10, -4 }, { -10912, 10, -4 }, { -4589, 10, -4 }, { -6507, 10, -4 }, { -17027, 10, -4 }, { 2813, 10, -4 }, { 738, 10, -4 }, { 10913, 10, -4 }, { -6604, 10, -4 }, { 224, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017FF07600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 647216, 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 { 3553, 10, -2 } }, { 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 18409730643503254246", "10669705 251 18411423950674823959", "10981352 41 18411978104566403870", "11408170 108 18341049727374261927", "11409948 8 18272075099842643634", "117089 54 18342183215712388790", "11991303 11 13695875839210363881", "12342043 65 18411411826045204072", "12661589 4 18340217353631122622", "12778500 126 12247680440726537174", "12895836 83 9079115557736324821", "13008946 335 17625272910099895369", "13533116 47 18131344212050280152", "1361 4 18409167753077533730", "13782708 43 18335697234842099644", "13911987 19 13551189974851307545", "13989917 61 18410294757086617274", "14211702 104 18410295804419944308", "14420673 8 18409167723640341273", "14556957 393 14345788297375466847", "14930077 153 11170208591916714977", "15152005 304 17973173013259814291", "15183329 4 15719112457025968438", "15352257 5 18408322194075627414", "15510800 12 17967824889779972019", "15721738 202 17988640758144190818", "16990366 60 18264480695240563970", "1768 124 18339921631588715182", "18335252 98 18337109068508705568", "18608769 82 18410569596549774278", "20398071 356 18409450297411443307", "21095086 4 18341337687155263310", "21130935 74 18342176704277899337", "21315759 148 18271231747762928104", "21424621 283 11527950062526357821", "23424784 1240 18342740676761045806", "23559900 14 18338223895420322189", "25122255 55 18333734610754801968", "2748736 6 9727632782637083002", "2838139 119 9078823078694049616", "3383291 50 18187083987937505395", "437795 70 18040720298281894482", "46194498 28 18187640285740666652", "474113 269 18269826675472592599", "5104073 3 17846778460587760360", "5718773 13 18336825411735821319", "57366028 249 9078823071323356035", "636775 8 18410581656902272958", "6712543 237 17489873769413067431", "8863177 126 18413385432742867422", "9831232 110 18334574608143344670", "999808 66 18342737381993232462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52132, 10, -2 }, { 2516, 10, -2 }, { 398, 10, -2 }, { 116, 10, -2 }, { 63, 10, -2 }, { 127, 10, -2 }, { -1, 10, -2 }, { 2457, 10, -2 }, { -383, 10, -2 }, { -63, 10, -2 }, { 0, 10, 0 }, { 53, 10, -2 }, { -15, 10, -2 }, { 362, 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 { 1086179, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2944, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 28, 74, 89, 95, 143, 42, 33, 26, 53, 34, 82, 58, 21, 102, 27, 72, 122, 84, 96, 78, 117, 91, 75, 108, 101, 59, 16, 10, 29, 71, 5, 99, 62, 90, 37, 40, 79, 130, 63, 132, 14, 98, 70, 66, 67, 31, 60, 77, 3, 6, 55, 100, 80, 56, 123, 133, 50, 83, 107, 138, 4, 52, 142, 51, 129, 94, 104, 8, 105, 69, 134, 54, 2, 85, 140, 109, 49, 115, 25, 22, 97, 30, 124, 19, 64, 39, 23, 137, 144, 17, 114, 44, 12, 87, 18, 88, 45, 121, 86, 68, 38, 61, 119, 128, 106, 48, 73, 111, 118, 93, 135, 65, 13, 126, 81, 110, 11, 41, 103, 32, 139, 46, 43, 112, 35, 136, 36, 125, 127, 120, 113, 15, 131, 47, 20, 116, 24, 7, 76, 141, 9, 57 } } } } }, 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 -0.36", "10 0.34", "11 -0.15", "12 -0.15", "13 0.57", "14 0.34", "15 0.08", "16 0.66", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.42", "27 0.06", "3 -0.57", "33 0.37", "34 0.15", "35 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.57", "6 -0.73", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 11, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "6 15 20 21 22 24 25 rings", "6 9 11 12 18 19 23 rings" } } }, count { heavy-atom 27, 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 4 } } }