PC-Compounds ::= { { id { id cid 1796110 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 12, 13, 7, 12, 20, 8, 14, 26, 6, 8, 9, 7, 10, 15, 12, 11, 18, 13, 16, 13, 21, 17, 27, 28, 19, 29, 19, 30, 22, 31, 32, 23, 33, 34, 35, 36, 37, 24, 38, 25, 39, 40, 24, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 14766, 10, -4 }, { -29337, 10, -4 }, { -7896, 10, -4 }, { 21884, 10, -4 }, { -1629, 10, -4 }, { -15169, 10, -4 }, { -18291, 10, -4 }, { 8406, 10, -4 }, { 466, 10, -4 }, { -25038, 10, -4 }, { -917, 10, -3 }, { 5377, 10, -4 }, { -21698, 10, -4 }, { 31803, 10, -4 }, { -31451, 10, -4 }, { -38036, 10, -4 }, { 45256, 10, -4 }, { 10944, 10, -4 }, { -41254, 10, -4 }, { -11113, 10, -4 }, { -7658, 10, -4 }, { 44724, 10, -4 }, { 12446, 10, -4 }, { 3265, 10, -4 }, { 58406, 10, -4 }, { 24728, 10, -4 }, { 29215, 10, -4 }, { 33823, 10, -4 }, { -34349, 10, -4 }, { -4574, 10, -3 }, { 48597, 10, -4 }, { 52721, 10, -4 }, { 17994, 10, -4 }, { -51339, 10, -4 }, { -2333, 10, -4 }, { -18728, 10, -4 }, { -14658, 10, -4 }, { -15056, 10, -4 }, { 41157, 10, -4 }, { 37739, 10, -4 }, { 20724, 10, -4 }, { 44, 10, -2 }, { 62146, 10, -4 }, { 57822, 10, -4 }, { 65668, 10, -4 } }, y { { 31732, 10, -4 }, { -25691, 10, -4 }, { 27884, 10, -4 }, { 6516, 10, -4 }, { -51, 10, -4 }, { 501, 10, -3 }, { 18629, 10, -4 }, { 9034, 10, -4 }, { -14825, 10, -4 }, { -4029, 10, -4 }, { -23609, 10, -4 }, { 23843, 10, -4 }, { -18312, 10, -4 }, { 16344, 10, -4 }, { 22837, 10, -4 }, { 273, 10, -4 }, { 9712, 10, -4 }, { -20568, 10, -4 }, { 13703, 10, -4 }, { 42095, 10, -4 }, { -37534, 10, -4 }, { 153, 10, -4 }, { -3444, 10, -3 }, { -4292, 10, -3 }, { -5785, 10, -4 }, { -3144, 10, -4 }, { 22011, 10, -4 }, { 22961, 10, -4 }, { 3329, 10, -3 }, { -6668, 10, -4 }, { 4198, 10, -4 }, { 17521, 10, -4 }, { -14526, 10, -4 }, { 17133, 10, -4 }, { 47959, 10, -4 }, { 43517, 10, -4 }, { 45821, 10, -4 }, { -44311, 10, -4 }, { 5513, 10, -4 }, { -8079, 10, -4 }, { -38576, 10, -4 }, { -53686, 10, -4 }, { -11491, 10, -4 }, { -1254, 10, -3 }, { 2064, 10, -4 } }, z { { 5992, 10, -4 }, { -12349, 10, -4 }, { 3612, 10, -4 }, { 4376, 10, -4 }, { 3257, 10, -4 }, { -2, 10, -4 }, { 737, 10, -4 }, { 4001, 10, -4 }, { 4839, 10, -4 }, { -4303, 10, -4 }, { -418, 10, -4 }, { 4555, 10, -4 }, { -6247, 10, -4 }, { 1028, 10, -4 }, { -1904, 10, -4 }, { -7134, 10, -4 }, { -1804, 10, -4 }, { 12242, 10, -4 }, { -5743, 10, -4 }, { 4783, 10, -4 }, { 495, 10, -4 }, { -13748, 10, -4 }, { 13253, 10, -4 }, { 7202, 10, -4 }, { -16721, 10, -4 }, { 3548, 10, -4 }, { -801, 10, -3 }, { 9537, 10, -4 }, { -1315, 10, -4 }, { -10373, 10, -4 }, { 7079, 10, -4 }, { -3711, 10, -4 }, { 17874, 10, -4 }, { -7862, 10, -4 }, { 764, 10, -3 }, { 12515, 10, -4 }, { -4878, 10, -4 }, { -3684, 10, -4 }, { -22621, 10, -4 }, { -11929, 10, -4 }, { 18945, 10, -4 }, { 8029, 10, -4 }, { -816, 10, -3 }, { -25314, 10, -4 }, { -19065, 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 "001B680E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 957281, 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 { 4576, 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 { "10411042 1 17183619335201645554", "10693767 8 17554588966445282383", "10967382 1 18267286661160453691", "1100329 8 18337658716331206906", "11458722 379 18411420592141539780", "11578080 2 14935280354296423885", "12035759 4 18195529186272849266", "12788726 201 18340495474159155672", "13140716 1 18265874922495643755", "138480 1 17906158565144663849", "13941206 138 18187939343748899622", "14251740 79 18342189834314546404", "14251757 5 18192449652204390044", "14289585 56 17241617109320033868", "14790565 3 18197223546513474313", "14955137 171 18265351662493006897", "15420108 30 17843144532029476113", "15475509 35 13973097931115265733", "16945 1 17328011583027428793", "19591789 44 18337389456536313387", "20600515 1 18196628882827442928", "20642791 178 17617379481114479552", "20775438 99 16833152176906455615", "20905425 154 18199461061064855853", "21197605 99 12639213760760493330", "22907989 373 17901702498184115718", "2334 1 18338216250726201291", "23366157 5 17610625211006969682", "23559900 14 18270962453514136328", "2748010 2 15671809654702673641", "3084891 72 18411131446437387632", "3178227 256 18264218066373872713", "474144 1 17969776372695684586", "5085150 59 18269834230241165430", "5282940 2 17975420114014065338", "5309563 4 16607730384810589786", "57527306 92 15864069888040923612", "58260988 521 17898888778935146187", "70251023 43 17483659475595087095", "9709674 26 18125442157938217772" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 734, 10, -2 }, { 548, 10, -2 }, { 112, 10, -2 }, { 845, 10, -2 }, { 239, 10, -2 }, { 18, 10, -2 }, { -314, 10, -2 }, { 459, 10, -2 }, { -102, 10, -2 }, { -168, 10, -2 }, { 83, 10, -2 }, { 44, 10, -2 }, { -85, 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 { 1092303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 262, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 5, 4, 10, 6, 8, 2, 7, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.09", "11 0.09", "12 0.62", "13 0.4", "14 0.37", "15 -0.15", "16 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.3", "21 -0.15", "23 -0.15", "24 -0.15", "26 0.4", "29 0.15", "3 -0.48", "30 0.15", "33 0.15", "34 0.15", "38 0.15", "4 -0.87", "41 0.15", "42 0.15", "5 -0.06", "6 0.03", "7 0.12", "8 0.11", "9 0.03" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 4 cation", "1 4 donor", "6 3 5 6 7 8 12 rings", "6 5 6 9 10 11 13 rings", "6 6 7 10 15 16 19 rings", "6 9 11 18 21 23 24 rings" } } }, count { heavy-atom 25, 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 3 } } }