PC-Compounds ::= { { id { id cid 46496320 }, 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 }, element { f, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 16, 16, 17, 17, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 21, 15, 18, 8, 15, 30, 6, 18, 37, 23, 22, 27, 10, 11, 12, 13, 18, 12, 28, 13, 29, 31, 32, 15, 16, 17, 19, 33, 20, 34, 21, 35, 21, 36, 23, 24, 38, 25, 39, 26, 40, 27, 41, 42 }, order { single, double, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 23, rtop 38, rbottom 22, parity opposite, 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 }, conformers { { x { { -95892, 10, -4 }, { -35406, 10, -4 }, { 27218, 10, -4 }, { -33028, 10, -4 }, { 30857, 10, -4 }, { 44315, 10, -4 }, { 71783, 10, -4 }, { -19256, 10, -4 }, { 8286, 10, -4 }, { -1394, 10, -3 }, { -10801, 10, -4 }, { -169, 10, -4 }, { 2969, 10, -4 }, { -54876, 10, -4 }, { -40108, 10, -4 }, { -63155, 10, -4 }, { -60453, 10, -4 }, { 22642, 10, -4 }, { -7701, 10, -3 }, { -74309, 10, -4 }, { -82587, 10, -4 }, { 65577, 10, -4 }, { 50849, 10, -4 }, { 72215, 10, -4 }, { 86119, 10, -4 }, { 92862, 10, -4 }, { 853, 10, -2 }, { -20407, 10, -4 }, { -14151, 10, -4 }, { -38318, 10, -4 }, { 3777, 10, -4 }, { 9178, 10, -4 }, { -59017, 10, -4 }, { -54413, 10, -4 }, { -83462, 10, -4 }, { -7866, 10, -3 }, { 27263, 10, -4 }, { 45691, 10, -4 }, { 66875, 10, -4 }, { 91689, 10, -4 }, { 103694, 10, -4 }, { 90078, 10, -4 } }, y { { -2719, 10, -4 }, { -17637, 10, -4 }, { 24793, 10, -4 }, { 5222, 10, -4 }, { 2549, 10, -4 }, { 3986, 10, -4 }, { 4357, 10, -4 }, { 7283, 10, -4 }, { 11393, 10, -4 }, { 19959, 10, -4 }, { -3339, 10, -4 }, { 22013, 10, -4 }, { -1282, 10, -4 }, { -5649, 10, -4 }, { -6699, 10, -4 }, { -14495, 10, -4 }, { 4184, 10, -4 }, { 13546, 10, -4 }, { -13509, 10, -4 }, { 517, 10, -3 }, { -3676, 10, -4 }, { -7315, 10, -4 }, { -6885, 10, -4 }, { -19158, 10, -4 }, { -19011, 10, -4 }, { -7193, 10, -4 }, { 4114, 10, -4 }, { 28325, 10, -4 }, { -1341, 10, -3 }, { 13674, 10, -4 }, { 31955, 10, -4 }, { -9742, 10, -4 }, { -22193, 10, -4 }, { 11039, 10, -4 }, { -20384, 10, -4 }, { 1277, 10, -3 }, { -6559, 10, -4 }, { -16395, 10, -4 }, { -28334, 10, -4 }, { -28088, 10, -4 }, { -6845, 10, -4 }, { 13582, 10, -4 } }, z { { -3565, 10, -4 }, { 4449, 10, -4 }, { 5584, 10, -4 }, { -521, 10, -4 }, { 305, 10, -4 }, { 768, 10, -4 }, { 107, 10, -3 }, { 326, 10, -4 }, { 1996, 10, -4 }, { -2048, 10, -4 }, { 3534, 10, -4 }, { -1213, 10, -4 }, { 4368, 10, -4 }, { 163, 10, -4 }, { 1512, 10, -4 }, { 7076, 10, -4 }, { -8008, 10, -4 }, { 2859, 10, -4 }, { 5815, 10, -4 }, { -9269, 10, -4 }, { -2357, 10, -4 }, { -1758, 10, -4 }, { -177, 10, -3 }, { -4528, 10, -4 }, { -4385, 10, -4 }, { -1517, 10, -4 }, { 1116, 10, -4 }, { -4572, 10, -4 }, { 5572, 10, -4 }, { -2466, 10, -4 }, { -3144, 10, -4 }, { 7172, 10, -4 }, { 13536, 10, -4 }, { -13873, 10, -4 }, { 11204, 10, -4 }, { -15693, 10, -4 }, { -2361, 10, -4 }, { -4073, 10, -4 }, { -6755, 10, -4 }, { -6503, 10, -4 }, { -135, 10, -3 }, { 3407, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C57A4000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 800873, 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 { 45683, 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 { "10 15 11024108741785721861", "10076449 9 18040435477994891709", "10391435 84 18337105769999865098", "106641 1 12391510893185835869", "10674148 151 18040432204897399041", "11297750 10 18271515442990642616", "11408170 108 17417540124467350679", "11638347 137 14189581819411526708", "11672396 167 18191021211129638266", "12082328 90 18337387149796387189", "12522641 24 17274817009287611480", "12539745 222 17561089059749151289", "12592606 108 18343580772063378559", "12643181 29 18334013917100582499", "12758862 56 18334852861820685241", "13673619 4 18273495667731813840", "13685833 64 18343022190523798128", "13885169 127 18411700950416405233", "14150022 121 16128384726995393153", "14202775 3 18411141381457424783", "14216079 64 18341895178109844350", "14251764 18 17917997174513613560", "14251764 46 18131633387961036651", "14344974 52 14057012653755847748", "15183329 4 18259701181932555657", "15347591 1 18121221136967467927", "15510794 2 18335420200824611059", "155225 1 7925911478192506270", "15690457 1 17989203750466938534", "1754911 235 11963389661222482211", "18006028 8 18131350812570982136", "1818759 1 18342462534356956518", "18335252 114 12324241681288607982", "18335252 98 18343302553668455462", "18603816 31 17489296534540630367", "18643901 69 18114181921597359805", "19301679 30 16343154507235377340", "19315958 150 18199744916224075952", "19841028 212 17895470316197632850", "20105231 36 17895201034859441491", "20501277 279 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"67123 10 18408323294146197108", "9663363 56 18411695487824224592", "9953998 17 11959726080205198565", "9962374 69 17917138498380775300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51671, 10, -2 }, { 3307, 10, -2 }, { 195, 10, -2 }, { 75, 10, -2 }, { 1586, 10, -2 }, { 46, 10, -2 }, { -3, 10, -2 }, { -1695, 10, -2 }, { -43, 10, -1 }, { 119, 10, -2 }, { 1, 10, -1 }, { -52, 10, -2 }, { -3, 10, -2 }, { 156, 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 { 1122376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2798, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 15, 11, 8, 9, 13, 7, 19, 17, 14, 18, 10, 6, 16, 12, 5, 3, 1, 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 { "42", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.54", "16 -0.15", "17 -0.15", "18 0.54", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 0.4", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.15", "29 0.15", "3 -0.57", "30 0.37", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.06", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.37", "6 -0.51", "7 -0.62", "8 0.12", "9 0.09" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 14 16 17 19 20 21 rings", "6 7 22 24 25 26 27 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 7 } } }