PC-Compounds ::= { { id { id cid 2086090 }, 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, s, s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 23, 23, 23 }, aid2 { 14, 19, 16, 20, 20, 22, 15, 7, 8, 10, 20, 21, 9, 12, 11, 13, 11, 15, 14, 24, 25, 26, 27, 28, 29, 30, 31, 32, 17, 16, 33, 34, 18, 35, 19, 36, 37, 22, 23, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 47458, 10, -4 }, { -43159, 10, -4 }, { -26527, 10, -4 }, { -26501, 10, -4 }, { 13051, 10, -4 }, { -22782, 10, -4 }, { 1592, 10, -4 }, { 9828, 10, -4 }, { -9109, 10, -4 }, { 26505, 10, -4 }, { -3897, 10, -4 }, { 1919, 10, -4 }, { 20096, 10, -4 }, { 30932, 10, -4 }, { -22894, 10, -4 }, { -3371, 10, -3 }, { 2317, 10, -3 }, { 31008, 10, -4 }, { 44388, 10, -4 }, { -30096, 10, -4 }, { -13437, 10, -4 }, { -13908, 10, -4 }, { -3929, 10, -4 }, { 26811, 10, -4 }, { 33112, 10, -4 }, { -9448, 10, -4 }, { 10196, 10, -4 }, { 2713, 10, -4 }, { -72, 10, -2 }, { 15426, 10, -4 }, { 26261, 10, -4 }, { 26601, 10, -4 }, { -29328, 10, -4 }, { -40565, 10, -4 }, { 12452, 10, -4 }, { 27028, 10, -4 }, { 52508, 10, -4 }, { -7661, 10, -4 }, { -932, 10, -3 }, { 2085, 10, -4 }, { 2896, 10, -4 } }, y { { 2598, 10, -4 }, { 1234, 10, -4 }, { 21156, 10, -4 }, { -20499, 10, -4 }, { -16719, 10, -4 }, { 15953, 10, -4 }, { -1551, 10, -3 }, { -19768, 10, -4 }, { -17829, 10, -4 }, { -15018, 10, -4 }, { -20525, 10, -4 }, { -12252, 10, -4 }, { -21695, 10, -4 }, { -696, 10, -4 }, { -17502, 10, -4 }, { -13381, 10, -4 }, { 10491, 10, -4 }, { 22289, 10, -4 }, { 19441, 10, -4 }, { 1308, 10, -3 }, { 25408, 10, -4 }, { 29458, 10, -4 }, { 30287, 10, -4 }, { -18281, 10, -4 }, { -21804, 10, -4 }, { -22843, 10, -4 }, { -5697, 10, -4 }, { -21436, 10, -4 }, { -7047, 10, -4 }, { -23257, 10, -4 }, { -30486, 10, -4 }, { -12936, 10, -4 }, { -1148, 10, -3 }, { -21848, 10, -4 }, { 10667, 10, -4 }, { 32353, 10, -4 }, { 26445, 10, -4 }, { 36642, 10, -4 }, { 34812, 10, -4 }, { 21992, 10, -4 }, { 37803, 10, -4 } }, z { { -2179, 10, -4 }, { 1581, 10, -4 }, { -14191, 10, -4 }, { -15227, 10, -4 }, { -581, 10, -4 }, { 10852, 10, -4 }, { -7999, 10, -4 }, { 12386, 10, -4 }, { 36, 10, -3 }, { -5657, 10, -4 }, { 13256, 10, -4 }, { -22424, 10, -4 }, { 22837, 10, -4 }, { -4465, 10, -4 }, { -3611, 10, -4 }, { 659, 10, -3 }, { -4982, 10, -4 }, { -3453, 10, -4 }, { -1843, 10, -4 }, { 42, 10, -3 }, { 7106, 10, -4 }, { -6069, 10, -4 }, { 17291, 10, -4 }, { -16108, 10, -4 }, { -15, 10, -3 }, { 22244, 10, -4 }, { -25232, 10, -4 }, { -28333, 10, -4 }, { -25517, 10, -4 }, { 32621, 10, -4 }, { 20711, 10, -4 }, { 23699, 10, -4 }, { 16423, 10, -4 }, { 7704, 10, -4 }, { -6363, 10, -4 }, { -3524, 10, -4 }, { -484, 10, -4 }, { -11186, 10, -4 }, { 25673, 10, -4 }, { 21145, 10, -4 }, { 13196, 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 "001FD4CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 293769, 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 { 30447, 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 { "10498660 4 18411981364530477365", "10708813 3 18115028502548541068", "11370993 70 18261105236311140468", "11578080 2 17096635505395662039", "12156800 1 13246593668414257701", "12633257 1 17612308546134844337", "13122387 1 17977104565611871564", "13402501 40 18269558419350112128", "13583140 156 17532942588580180009", "14117953 113 17040342524309198877", "14123250 116 18199199403067599928", "14251745 187 18268709587582886144", "14251751 93 18409729526299664564", "14251757 17 17772492113609200734", "14787075 74 17900264401052003019", "15848702 105 18411139151666771640", "17492 54 18340751703312871637", "18981168 100 17845070952961839354", "192875 21 17688285916563969901", "19930381 70 16035482999455746094", "20600515 1 17751648881818331094", "20715895 44 17541644033941673901", "20905425 154 18412265029903748101", "21141583 151 18272093837413526264", "21623110 236 18341061791024396585", "23227448 37 18410293618603383295", "23352939 185 17987522692168122403", "238 59 17830997053908369093", "35225 105 16083375243586363592", "3524813 1 18409728482322132709", "3797600 57 18341330007046427272", "392239 28 18042703843302168371", "469060 322 17458634457686341365", "5895379 119 18055914286731711202", "5939293 188 17616532861440267276", "6287921 2 17556031181801969433", "7097593 13 17464526512677026723" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46905, 10, -2 }, { 739, 10, -2 }, { 392, 10, -2 }, { 169, 10, -2 }, { 345, 10, -2 }, { 154, 10, -2 }, { 14, 10, -2 }, { 248, 10, -2 }, { -68, 10, -2 }, { -68, 10, -2 }, { 84, 10, -2 }, { -14, 10, -2 }, { -48, 10, -2 }, { -64, 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 { 96348, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 275, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 79, 61, 143, 52, 113, 27, 44, 127, 90, 148, 120, 94, 12, 149, 58, 150, 119, 111, 122, 131, 133, 26, 114, 36, 112, 85, 51, 102, 116, 129, 117, 56, 18, 135, 130, 142, 103, 91, 72, 141, 121, 42, 62, 132, 134, 37, 67, 124, 146, 89, 74, 105, 83, 3, 57, 84, 34, 64, 25, 139, 43, 96, 86, 13, 7, 136, 41, 104, 97, 2, 65, 47, 115, 66, 63, 108, 22, 101, 137, 54, 73, 147, 38, 24, 95, 123, 29, 69, 145, 82, 15, 144, 110, 21, 126, 93, 106, 4, 68, 75, 5, 118, 19, 59, 48, 88, 80, 76, 78, 30, 138, 31, 81, 60, 98, 28, 23, 100, 40, 125, 9, 11, 45, 107, 6, 35, 99, 14, 46, 109, 39, 32, 92, 71, 17, 10, 140, 20, 50, 87, 53, 77, 128, 49, 33, 16, 8, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.44", "11 -0.15", "12 0.18", "13 0.18", "14 -0.14", "15 0.6", "16 0.29", "17 -0.15", "18 -0.15", "19 -0.11", "2 -0.29", "20 0.43", "21 0.05", "22 -0.11", "23 0.18", "26 0.15", "3 -0.08", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 0.05", "6 -0.57", "7 -0.33", "8 -0.33", "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 { 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 { "6", "1 4 acceptor", "1 5 cation", "1 6 acceptor", "5 1 14 17 18 19 rings", "5 3 6 20 21 22 rings", "5 5 7 8 9 11 rings" } } }, count { heavy-atom 23, 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 2 } } }