PC-Compounds ::= { { id { id cid 24790866 }, 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 }, element { o, o, 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, h, h, 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, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29 }, aid2 { 13, 6, 20, 21, 22, 10, 11, 13, 17, 18, 16, 8, 9, 12, 30, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 14, 15, 16, 17, 39, 18, 40, 19, 41, 42, 20, 43, 21, 44, 45, 23, 24, 25, 27, 26, 28, 29, 46, 29, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 15804, 10, -4 }, { -22533, 10, -4 }, { -36294, 10, -4 }, { 21927, 10, -4 }, { 65587, 10, -4 }, { -10583, 10, -4 }, { 41761, 10, -4 }, { 26675, 10, -4 }, { 44785, 10, -4 }, { 1847, 10, -3 }, { 36074, 10, -4 }, { 50143, 10, -4 }, { 12951, 10, -4 }, { 48838, 10, -4 }, { 59162, 10, -4 }, { -1145, 10, -4 }, { 56717, 10, -4 }, { 66579, 10, -4 }, { -649, 10, -3 }, { -19966, 10, -4 }, { -31559, 10, -4 }, { -46703, 10, -4 }, { -4419, 10, -3 }, { -59842, 10, -4 }, { -54815, 10, -4 }, { -70467, 10, -4 }, { -30196, 10, -4 }, { -62737, 10, -4 }, { -67952, 10, -4 }, { 44372, 10, -4 }, { 23542, 10, -4 }, { 24476, 10, -4 }, { 55369, 10, -4 }, { 42932, 10, -4 }, { 20841, 10, -4 }, { 7838, 10, -4 }, { 37977, 10, -4 }, { 38502, 10, -4 }, { 41934, 10, -4 }, { 60458, 10, -4 }, { 56078, 10, -4 }, { 73751, 10, -4 }, { -1361, 10, -4 }, { -28766, 10, -4 }, { -3955, 10, -3 }, { -53014, 10, -4 }, { -80756, 10, -4 }, { -29763, 10, -4 }, { -23726, 10, -4 }, { -26131, 10, -4 }, { -72822, 10, -4 }, { -62004, 10, -4 }, { -55803, 10, -4 }, { -76225, 10, -4 } }, y { { -39517, 10, -4 }, { -26507, 10, -4 }, { -3, 10, -4 }, { -2133, 10, -3 }, { 32594, 10, -4 }, { -33346, 10, -4 }, { -506, 10, -4 }, { 2651, 10, -4 }, { -13488, 10, -4 }, { -9296, 10, -4 }, { -25017, 10, -4 }, { 11137, 10, -4 }, { -29288, 10, -4 }, { 15628, 10, -4 }, { 17363, 10, -4 }, { -252, 10, -2 }, { 26295, 10, -4 }, { 27952, 10, -4 }, { -13197, 10, -4 }, { -14524, 10, -4 }, { -5938, 10, -4 }, { 8774, 10, -4 }, { 22349, 10, -4 }, { 4156, 10, -4 }, { 31306, 10, -4 }, { 13114, 10, -4 }, { 27486, 10, -4 }, { -10338, 10, -4 }, { 26688, 10, -4 }, { -2359, 10, -4 }, { 5176, 10, -4 }, { 11386, 10, -4 }, { -16158, 10, -4 }, { -12073, 10, -4 }, { -11447, 10, -4 }, { -6948, 10, -4 }, { -33955, 10, -4 }, { -27485, 10, -4 }, { 11075, 10, -4 }, { 14146, 10, -4 }, { 30178, 10, -4 }, { 33147, 10, -4 }, { -4819, 10, -4 }, { 1901, 10, -4 }, { -11894, 10, -4 }, { 41906, 10, -4 }, { 9664, 10, -4 }, { 38249, 10, -4 }, { 22658, 10, -4 }, { 25734, 10, -4 }, { -11839, 10, -4 }, { -15779, 10, -4 }, { -14759, 10, -4 }, { 3366, 10, -3 } }, z { { 9044, 10, -4 }, { 294, 10, -4 }, { -3254, 10, -4 }, { -4312, 10, -4 }, { 6444, 10, -4 }, { -159, 10, -3 }, { -7568, 10, -4 }, { -7156, 10, -4 }, { 175, 10, -4 }, { -11988, 10, -4 }, { -4797, 10, -4 }, { -2639, 10, -4 }, { 2838, 10, -4 }, { 10456, 10, -4 }, { -11198, 10, -4 }, { 3213, 10, -4 }, { 1447, 10, -3 }, { -6216, 10, -4 }, { 8208, 10, -4 }, { 6134, 10, -4 }, { 8865, 10, -4 }, { -2078, 10, -4 }, { -82, 10, -4 }, { -287, 10, -3 }, { 1127, 10, -4 }, { -1662, 10, -4 }, { 799, 10, -4 }, { -4993, 10, -4 }, { 336, 10, -4 }, { -18088, 10, -4 }, { 3052, 10, -4 }, { -13412, 10, -4 }, { -889, 10, -4 }, { 10899, 10, -4 }, { -22484, 10, -4 }, { -11707, 10, -4 }, { 1229, 10, -4 }, { -15199, 10, -4 }, { 17469, 10, -4 }, { -21474, 10, -4 }, { 24582, 10, -4 }, { -12487, 10, -4 }, { 127, 10, -2 }, { 16002, 10, -4 }, { 1343, 10, -3 }, { 2709, 10, -4 }, { -2232, 10, -4 }, { -1205, 10, -4 }, { -6601, 10, -4 }, { 10807, 10, -4 }, { -9002, 10, -4 }, { 4473, 10, -4 }, { -12225, 10, -4 }, { 1288, 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 "017A475200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 7899, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40601, 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 { "10050765 1 18410013247355308874", "10439779 11 18336825398423891988", "10595046 47 18410854327148735671", "10673678 19 18341896247198310243", "10675989 125 18338520707961929008", "11135609 127 18192420871939912133", "11408170 253 17556865720414901713", "12107183 9 18261098670371599714", "12633257 1 15502667030383232682", "12821665 9 18411979170704399255", "13540713 4 18264791963593373922", "1361 2 18408608041556548408", "14168556 18 18336551620766956939", "14251764 75 18340779147663321385", "14394314 77 18411424977936989609", "14429114 114 18338516322943458693", "14739800 52 18335130969126603011", "14849402 71 18118401748657463090", "14931854 50 17988936573853230624", "15198563 99 17696748131577164791", "15979999 66 17624425169133088550", "16992787 43 18342463626101829793", "16993089 31 13326277235602591685", "18608769 82 18268151032177749483", "19053607 189 18410848872092253880", "19438510 23 18187082871039513474", "20058555 10 18410575076458720917", "20691028 202 18408044034987859908", "20715895 44 18410855430564758834", "20775438 99 12247096668386490364", "21033648 29 18187092775192133322", "21298829 104 18409169930404718733", "21315764 268 18189332359986661252", "21424621 283 18407759257022997275", "23569914 2 17026803336247461541", "2748736 6 18408879659382334972", "2838139 119 18411698759835365471", "2851757 15 18411981390706651466", "3246875 12 18408887365022954723", "34797466 226 17987802891750367495", "376196 1 18410859850076303714", "3918712 181 18411411821629158001", "393628 179 18199173174240796152", "4073 2 18334019389252407787", "4112364 45 18114733863665756818", "44249763 50 17702654618120491302", "44317340 157 18201159849922697211", "5104073 3 17967251992139195026", "5219985 13 18411701014946416462", "5372103 7 15983669309235406418", "56633871 153 10953745529568367305", "57091435 61 18408882914993627018", "5951187 136 18200038335135240326", "6176135 31 18261111898233067916", "7288768 16 18113336439894705075", "9849439 229 18335138708952978154", "9981440 41 18261117404143381603" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56426, 10, -2 }, { 2033, 10, -2 }, { 492, 10, -2 }, { 101, 10, -2 }, { 669, 10, -2 }, { 91, 10, -2 }, { 8, 10, -2 }, { -2292, 10, -2 }, { -131, 10, -2 }, { -251, 10, -2 }, { 81, 10, -2 }, { -114, 10, -2 }, { -18, 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 { 1214898, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 309, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 68, 61, 114, 129, 126, 24, 91, 5, 20, 84, 140, 127, 147, 111, 52, 36, 96, 137, 46, 60, 104, 79, 90, 47, 85, 72, 78, 153, 88, 134, 33, 15, 131, 59, 67, 4, 107, 122, 8, 143, 54, 102, 132, 64, 49, 106, 17, 145, 130, 14, 6, 100, 55, 19, 75, 11, 136, 151, 37, 21, 97, 45, 98, 62, 31, 38, 57, 120, 42, 10, 99, 7, 138, 149, 25, 74, 53, 73, 116, 135, 27, 83, 117, 34, 110, 76, 93, 9, 81, 146, 87, 23, 141, 108, 28, 58, 2, 118, 44, 50, 13, 125, 119, 113, 150, 70, 144, 3, 92, 29, 133, 124, 35, 109, 26, 71, 80, 32, 103, 89, 65, 94, 30, 18, 139, 41, 154, 40, 142, 115, 86, 39, 12, 22, 112, 66, 121, 63, 48, 105, 77, 56, 51, 128, 152, 101, 148, 43, 123, 82, 95, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.3", "11 0.3", "12 -0.14", "13 0.72", "14 -0.15", "15 -0.15", "16 0.2", "17 0.16", "18 0.16", "19 -0.15", "2 -0.02", "20 -0.04", "21 0.46", "22 0.08", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 0.14", "28 0.14", "29 -0.15", "3 -0.36", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 -0.62", "54 0.15", "6 -0.41", "7 0.14" } }, { 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 { 72, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 2 6 16 19 20 rings", "6 22 23 24 25 26 29 rings", "6 4 7 8 9 10 11 rings", "6 5 12 14 15 17 18 rings" } } }, count { heavy-atom 29, 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 1 } } }