PC-Compounds ::= { { id { id cid 67332238 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 25, 26, 26 }, aid2 { 2, 3, 13, 14, 20, 38, 24, 39, 19, 25, 40, 27, 41, 28, 29, 12, 16, 17, 13, 28, 30, 18, 29, 19, 21, 22, 20, 31, 23, 32, 19, 33, 24, 25, 34, 26, 35, 24, 36, 27, 27, 37 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, triple, triple, single, double, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 12, ltop 11, lbottom 28, right 13, rtop 1, rbottom 30, parity same, type planar }, planar { left 14, ltop 1, lbottom 29, right 18, rtop 33, rbottom 19, 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 }, conformers { { x { { -10563, 10, -4 }, { -20217, 10, -4 }, { -10485, 10, -4 }, { -45503, 10, -4 }, { -65807, 10, -4 }, { 33442, 10, -4 }, { 43075, 10, -4 }, { 68122, 10, -4 }, { -2501, 10, -3 }, { 7708, 10, -4 }, { -3413, 10, -3 }, { -23053, 10, -4 }, { -11893, 10, -4 }, { 5305, 10, -4 }, { 398, 10, -2 }, { -34566, 10, -4 }, { -44318, 10, -4 }, { 15321, 10, -4 }, { 29713, 10, -4 }, { -45189, 10, -4 }, { 36718, 10, -4 }, { 52367, 10, -4 }, { -54943, 10, -4 }, { -55377, 10, -4 }, { 46202, 10, -4 }, { 61851, 10, -4 }, { 5877, 10, -3 }, { -24021, 10, -4 }, { 6682, 10, -4 }, { -3562, 10, -4 }, { -26647, 10, -4 }, { -44143, 10, -4 }, { 13455, 10, -4 }, { 27064, 10, -4 }, { 54937, 10, -4 }, { -62814, 10, -4 }, { 716, 10, -2 }, { -3765, 10, -3 }, { -71874, 10, -4 }, { 33969, 10, -4 }, { 76191, 10, -4 } }, y { { 11824, 10, -4 }, { 22681, 10, -4 }, { 2815, 10, -4 }, { -23605, 10, -4 }, { -4759, 10, -4 }, { 26872, 10, -4 }, { -29832, 10, -4 }, { -25999, 10, -4 }, { -18758, 10, -4 }, { 41271, 10, -4 }, { -4726, 10, -4 }, { -4684, 10, -4 }, { 2491, 10, -4 }, { 1857, 10, -3 }, { 4341, 10, -4 }, { -14229, 10, -4 }, { 473, 10, -3 }, { 11211, 10, -4 }, { 15209, 10, -4 }, { -14275, 10, -4 }, { -7801, 10, -4 }, { 6262, 10, -4 }, { 4682, 10, -4 }, { -482, 10, -3 }, { -18021, 10, -4 }, { -3959, 10, -4 }, { -161, 10, -2 }, { -12446, 10, -4 }, { 31057, 10, -4 }, { 2465, 10, -4 }, { -21637, 10, -4 }, { 12195, 10, -4 }, { 1527, 10, -4 }, { -9422, 10, -4 }, { 15636, 10, -4 }, { 12105, 10, -4 }, { -2332, 10, -4 }, { -29294, 10, -4 }, { 2472, 10, -4 }, { -29365, 10, -4 }, { -22883, 10, -4 } }, z { { 1764, 10, -4 }, { 1212, 10, -4 }, { 13175, 10, -4 }, { 23085, 10, -4 }, { 20763, 10, -4 }, { 5182, 10, -4 }, { -8214, 10, -4 }, { 3223, 10, -4 }, { -37303, 10, -4 }, { -11947, 10, -4 }, { -6081, 10, -4 }, { -15506, 10, -4 }, { -12662, 10, -4 }, { 62, 10, -4 }, { 4345, 10, -4 }, { 4121, 10, -4 }, { -7243, 10, -4 }, { 5093, 10, -4 }, { 4771, 10, -4 }, { 13162, 10, -4 }, { -179, 10, -3 }, { 10085, 10, -4 }, { 1797, 10, -4 }, { 12, 10, -1 }, { -2188, 10, -4 }, { 9689, 10, -4 }, { 3552, 10, -4 }, { -27614, 10, -4 }, { -6533, 10, -4 }, { -1964, 10, -3 }, { 5038, 10, -4 }, { -15149, 10, -4 }, { 9656, 10, -4 }, { -6516, 10, -4 }, { 14949, 10, -4 }, { 774, 10, -4 }, { 14208, 10, -4 }, { 2234, 10, -3 }, { 18416, 10, -4 }, { -11599, 10, -4 }, { 7671, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0403688E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755947, 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 { 5585, 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 { "10369192 42 16810960703494978756", "10622 236 17342626149359485854", "10670039 82 12901539114516806878", "11135609 12 18335136493097915720", "11135926 11 18119239813105039756", "11809386 21 17972025943605517674", "12422481 6 17988931028575308069", "12596602 18 16200140058694497602", "12616971 3 18201150044512139636", "12623949 98 17391091583057292659", "12633257 1 16773797034302549928", "13103583 49 16988558043828874804", "13402501 40 18259988175763549826", "13673619 4 17240767306811258261", "13782708 43 17168423861029734499", "14251764 30 17894351089883100467", "14420673 8 18187369818152913475", "14556957 393 13045933612816744023", "14767858 380 12540698136885107449", "14840074 17 18060137630710081950", "14848178 96 8646766721033132950", "15361156 5 18409162216833255564", "15484559 13 13568137125321386658", "15537594 2 18202283636916328350", "16110190 28 18060696204339592398", "1813 80 18410581682092100916", "20567600 254 10664100047750146752", "20775530 9 18341320103674548192", "21033650 10 16153702064615046812", "21403212 168 18059859429352745891", "21623969 137 18411139147504101786", "21682296 61 18408605872808378547", "23559900 14 18261107517360709409", "2838139 119 11095618748915479523", "312425 54 17131819994013353162", "46194498 28 16805886307488166116", "463206 1 18200864175937229806", "5104073 3 17345744334434324434", "6009941 240 18041555824356007317", "613672 6 18189311568625130424", "8863177 126 18114186388147271291", "999808 66 18408608032971388514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54961, 10, -2 }, { 1595, 10, -2 }, { 329, 10, -2 }, { 207, 10, -2 }, { 816, 10, -2 }, { 183, 10, -2 }, { -145, 10, -2 }, { -1083, 10, -2 }, { 743, 10, -2 }, { 312, 10, -2 }, { -84, 10, -2 }, { -373, 10, -2 }, { -145, 10, -2 }, { 72, 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 { 1177122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 76, 88, 92, 148, 64, 47, 172, 174, 96, 81, 119, 23, 156, 133, 140, 86, 116, 103, 78, 27, 91, 170, 150, 161, 5, 9, 141, 43, 85, 31, 147, 73, 63, 99, 126, 110, 46, 146, 80, 13, 59, 123, 40, 44, 35, 107, 151, 173, 4, 36, 67, 136, 60, 137, 12, 77, 165, 160, 169, 102, 56, 28, 117, 72, 154, 6, 55, 74, 15, 34, 83, 14, 42, 48, 124, 139, 79, 138, 25, 26, 168, 37, 53, 122, 39, 109, 105, 57, 22, 120, 21, 24, 118, 113, 108, 2, 127, 38, 131, 50, 68, 158, 61, 71, 33, 45, 29, 152, 144, 135, 75, 3, 149, 66, 171, 134, 98, 32, 20, 155, 93, 69, 125, 106, 94, 84, 18, 51, 16, 100, 8, 143, 95, 129, 132, 114, 58, 130, 52, 97, 157, 101, 115, 19, 166, 145, 17, 162, 111, 10, 112, 54, 89, 41, 163, 104, 7, 142, 153, 62, 90, 11, 82, 164, 121, 70, 65, 128, 30, 167, 159, 87, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.33", "10 -0.56", "11 0.03", "12 0.04", "13 -0.17", "14 0.05", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.47", "2 -0.65", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 0.08", "26 -0.15", "27 0.08", "28 0.49", "29 0.49", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "40 0.45", "41 0.45", "5 -0.53", "6 -0.57", "7 -0.53", "8 -0.53", "9 -0.56" } }, { 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 { 5, 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 { "11", "1 10 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "6 11 16 17 20 23 24 rings", "6 15 21 22 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 120 } } }