PC-Compounds ::= { { id { id cid 56696509 }, 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, 53, 54, 55 }, element { o, n, n, n, c, c, c, c, c, c, c, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 8, 5, 6, 8, 7, 9, 11, 16, 38, 9, 13, 12, 33, 34, 8, 10, 14, 11, 15, 17, 20, 21, 18, 35, 19, 36, 22, 37, 23, 39, 40, 24, 41, 19, 42, 43, 25, 44, 26, 45, 24, 46, 28, 29, 47, 27, 48, 27, 49, 50, 30, 51, 31, 52, 32, 53, 32, 54, 55 }, order { double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, 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, 53, 54, 55 }, conformers { { x { { -1038, 10, -3 }, { -21346, 10, -4 }, { 4062, 10, -4 }, { 2678, 10, -3 }, { -19886, 10, -4 }, { -34473, 10, -4 }, { 2858, 10, -4 }, { -10327, 10, -4 }, { -712, 10, -3 }, { 14854, 10, -4 }, { 26282, 10, -4 }, { -3826, 10, -3 }, { -30696, 10, -4 }, { -5319, 10, -4 }, { 14564, 10, -4 }, { 38264, 10, -4 }, { 37422, 10, -4 }, { -28788, 10, -4 }, { -16093, 10, -4 }, { -49775, 10, -4 }, { -30262, 10, -4 }, { 25703, 10, -4 }, { 36326, 10, -4 }, { 37133, 10, -4 }, { -53292, 10, -4 }, { -33778, 10, -4 }, { -45294, 10, -4 }, { 3092, 10, -3 }, { 39933, 10, -4 }, { 29122, 10, -4 }, { 38135, 10, -4 }, { 3273, 10, -3 }, { -41908, 10, -4 }, { -34396, 10, -4 }, { -40869, 10, -4 }, { 4569, 10, -4 }, { 5759, 10, -4 }, { 18533, 10, -4 }, { 40571, 10, -4 }, { 47122, 10, -4 }, { 46532, 10, -4 }, { -37245, 10, -4 }, { -14582, 10, -4 }, { -56248, 10, -4 }, { -21306, 10, -4 }, { 25483, 10, -4 }, { 45802, 10, -4 }, { -62283, 10, -4 }, { -27563, 10, -4 }, { -48039, 10, -4 }, { 28048, 10, -4 }, { 44131, 10, -4 }, { 24907, 10, -4 }, { 40937, 10, -4 }, { 31326, 10, -4 } }, y { { 24743, 10, -4 }, { 12228, 10, -4 }, { 9399, 10, -4 }, { 2937, 10, -4 }, { 4197, 10, -4 }, { 13645, 10, -4 }, { 16871, 10, -4 }, { 18427, 10, -4 }, { 2858, 10, -4 }, { 23986, 10, -4 }, { 17043, 10, -4 }, { 1504, 10, -4 }, { -2495, 10, -4 }, { -5131, 10, -4 }, { 37915, 10, -4 }, { -4587, 10, -4 }, { 24027, 10, -4 }, { -10418, 10, -4 }, { -1175, 10, -3 }, { -5667, 10, -4 }, { -2604, 10, -4 }, { 449, 10, -2 }, { -19325, 10, -4 }, { 37955, 10, -4 }, { -16946, 10, -4 }, { -13882, 10, -4 }, { -21053, 10, -4 }, { -27178, 10, -4 }, { -25163, 10, -4 }, { -40872, 10, -4 }, { -38856, 10, -4 }, { -46709, 10, -4 }, { 16202, 10, -4 }, { 2224, 10, -3 }, { -1575, 10, -4 }, { -6201, 10, -4 }, { 43477, 10, -4 }, { -1937, 10, -4 }, { -2851, 10, -4 }, { -1465, 10, -4 }, { 19077, 10, -4 }, { -15476, 10, -4 }, { -17889, 10, -4 }, { -2513, 10, -4 }, { 2867, 10, -4 }, { 55746, 10, -4 }, { 434, 10, -2 }, { -22503, 10, -4 }, { -1707, 10, -3 }, { -29826, 10, -4 }, { -22744, 10, -4 }, { -19151, 10, -4 }, { -46986, 10, -4 }, { -43402, 10, -4 }, { -5737, 10, -3 } }, z { { 12789, 10, -4 }, { -3548, 10, -4 }, { -15503, 10, -4 }, { 3328, 10, -4 }, { -15188, 10, -4 }, { 2648, 10, -4 }, { -5, 10, -1 }, { 2289, 10, -4 }, { -2076, 10, -3 }, { -18, 10, -4 }, { 3946, 10, -4 }, { 10628, 10, -4 }, { -21151, 10, -4 }, { -32142, 10, -4 }, { 676, 10, -4 }, { 7288, 10, -4 }, { 8605, 10, -4 }, { -32486, 10, -4 }, { -37982, 10, -4 }, { 7379, 10, -4 }, { 21291, 10, -4 }, { 5336, 10, -4 }, { 518, 10, -3 }, { 93, 10, -2 }, { 14794, 10, -4 }, { 28707, 10, -4 }, { 25458, 10, -4 }, { 15362, 10, -4 }, { -6962, 10, -4 }, { 13402, 10, -4 }, { -8924, 10, -4 }, { 1258, 10, -4 }, { -4995, 10, -4 }, { 9478, 10, -4 }, { -17604, 10, -4 }, { -36547, 10, -4 }, { -2439, 10, -4 }, { 13, 10, -4 }, { 17882, 10, -4 }, { 16, 10, -2 }, { 1182, 10, -3 }, { -37055, 10, -4 }, { -46809, 10, -4 }, { -756, 10, -4 }, { 24066, 10, -4 }, { 5864, 10, -4 }, { 12928, 10, -4 }, { 12297, 10, -4 }, { 37024, 10, -4 }, { 31242, 10, -4 }, { 2486, 10, -3 }, { -14983, 10, -4 }, { 21326, 10, -4 }, { -18381, 10, -4 }, { -271, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03611EBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111826, 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 { 45702, 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 { "10928967 22 17983848996034066846", "11445158 3 17390787035057819453", "12047536 79 18128564638186505025", "12128747 34 18261111838350944997", "12156800 1 15743107937108647584", "12422481 6 17416408645555881647", "12633046 712 18189621535913463445", "12788726 201 16627422479044488039", "12977781 61 16952775503002027976", "13583140 156 18410855494910621077", "14028597 1 17556571381593602071", "14279260 333 16822211491055887306", "14512766 119 8209854902423615022", "14844126 61 17117442522202074362", "14910302 57 17095791175192173689", "15219462 58 18334306387409835829", "16067690 210 15195279846129723082", "19319366 153 17985269826664711680", "20505436 4 17701550720909691293", "20587220 17 18341899649328854265", "20764821 26 18193260000801074890", "20775530 9 17823154344762465139", "21133410 38 17982186813736708555", "21315759 227 17968935280428150042", "21796203 349 18270973358214425258", "22440779 20 17679323891590742749", "244849 19 18187072958692870037", "437795 51 18266477549905311812", "469060 322 17912337884744104279", "5309563 4 18338804390557513714", "563151 248 17631181951774463696", "613672 6 18120070811650497050", "7097593 13 17987499482011828564", "86090 222 17749967642461300611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63773, 10, -2 }, { 995, 10, -2 }, { 582, 10, -2 }, { 323, 10, -2 }, { 45, 10, -1 }, { 77, 10, -2 }, { -274, 10, -2 }, { 609, 10, -2 }, { 555, 10, -2 }, { -11, 10, 0 }, { 215, 10, -2 }, { 463, 10, -2 }, { 206, 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 { 1413033, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3374, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 96, 142, 150, 51, 82, 143, 110, 79, 76, 74, 8, 109, 158, 156, 138, 133, 80, 105, 151, 85, 53, 128, 155, 56, 14, 18, 22, 160, 111, 97, 36, 83, 122, 131, 87, 152, 71, 90, 145, 118, 103, 11, 17, 77, 136, 26, 94, 139, 43, 33, 84, 16, 65, 146, 147, 125, 129, 119, 29, 61, 116, 157, 47, 159, 9, 68, 121, 39, 101, 25, 148, 130, 149, 57, 107, 134, 52, 104, 28, 141, 15, 113, 30, 140, 114, 161, 24, 45, 127, 54, 92, 132, 153, 86, 13, 137, 93, 46, 123, 81, 102, 60, 69, 37, 89, 144, 12, 19, 41, 95, 6, 10, 62, 5, 64, 66, 50, 112, 7, 49, 75, 124, 35, 100, 63, 27, 58, 59, 91, 55, 2, 99, 38, 70, 67, 135, 126, 120, 20, 106, 108, 44, 3, 48, 88, 21, 4, 73, 154, 23, 32, 117, 34, 115, 98, 40, 42, 31, 78, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.57", "10 0.09", "11 0.1", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.51", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.48", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.63", "30 -0.15", "31 -0.15", "32 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "4 -0.87", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.12", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.44", "7 0.36", "8 0.63", "9 0.18" } }, { 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 { 6, 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 3 acceptor", "1 4 cation", "1 4 donor", "6 10 11 15 17 22 24 rings", "6 12 20 21 25 26 27 rings", "6 2 3 5 7 8 9 rings", "6 23 28 29 30 31 32 rings", "6 5 9 13 14 18 19 rings" } } }, count { heavy-atom 32, 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 4 } } }