PC-Compounds ::= { { id { id cid 6219091 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { s, f, f, f, 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, 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, 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 29, 29, 30, 32, 32, 32, 33, 33, 33, 34, 35, 35, 36, 36, 37, 39, 39, 39 }, aid2 { 15, 21, 38, 38, 38, 19, 26, 17, 32, 28, 62, 28, 31, 15, 22, 27, 31, 54, 14, 15, 16, 14, 18, 20, 40, 28, 41, 42, 18, 19, 43, 23, 23, 44, 22, 24, 25, 45, 29, 46, 30, 47, 31, 48, 49, 34, 35, 30, 50, 51, 39, 52, 53, 34, 36, 38, 55, 37, 56, 37, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 12, ltop 15, lbottom 16, right 14, rtop 40, rbottom 13, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 6548, 10, -3 }, { -104012, 10, -4 }, { -86495, 10, -4 }, { -93673, 10, -4 }, { -17128, 10, -4 }, { 611, 10, -4 }, { 25747, 10, -4 }, { 39329, 10, -4 }, { -40546, 10, -4 }, { 64327, 10, -4 }, { -48704, 10, -4 }, { 43289, 10, -4 }, { 23013, 10, -4 }, { 37274, 10, -4 }, { 57158, 10, -4 }, { 34248, 10, -4 }, { 5011, 10, -4 }, { 1854, 10, -3 }, { -3892, 10, -4 }, { 14263, 10, -4 }, { 80139, 10, -4 }, { 77532, 10, -4 }, { 734, 10, -4 }, { 93018, 10, -4 }, { 88211, 10, -4 }, { -26329, 10, -4 }, { -61888, 10, -4 }, { 33587, 10, -4 }, { 103407, 10, -4 }, { 101058, 10, -4 }, { -39317, 10, -4 }, { 2601, 10, -4 }, { -8285, 10, -3 }, { -69856, 10, -4 }, { -66544, 10, -4 }, { -87691, 10, -4 }, { -79538, 10, -4 }, { -91573, 10, -4 }, { -8541, 10, -4 }, { 43143, 10, -4 }, { 38106, 10, -4 }, { 24066, 10, -4 }, { 25509, 10, -4 }, { 17761, 10, -4 }, { -5793, 10, -4 }, { 94927, 10, -4 }, { 86487, 10, -4 }, { -22734, 10, -4 }, { -28264, 10, -4 }, { 113453, 10, -4 }, { 109262, 10, -4 }, { 2604, 10, -4 }, { 12266, 10, -4 }, { -45934, 10, -4 }, { -66094, 10, -4 }, { -6086, 10, -3 }, { -97782, 10, -4 }, { -83318, 10, -4 }, { -8768, 10, -4 }, { -18275, 10, -4 }, { -7262, 10, -4 }, { 2521, 10, -3 } }, y { { -6223, 10, -4 }, { -20613, 10, -4 }, { -33025, 10, -4 }, { -29219, 10, -4 }, { 13373, 10, -4 }, { 32314, 10, -4 }, { 2857, 10, -4 }, { 15983, 10, -4 }, { 19774, 10, -4 }, { -10364, 10, -4 }, { -2259, 10, -4 }, { -4449, 10, -4 }, { 4217, 10, -4 }, { 918, 10, -4 }, { -7159, 10, -4 }, { -6916, 10, -4 }, { 19943, 10, -4 }, { 16814, 10, -4 }, { 1044, 10, -3 }, { -5322, 10, -4 }, { -10462, 10, -4 }, { -12292, 10, -4 }, { -2193, 10, -4 }, { -12054, 10, -4 }, { -1584, 10, -3 }, { 2555, 10, -4 }, { -1072, 10, -4 }, { 5361, 10, -4 }, { -15568, 10, -4 }, { -17441, 10, -4 }, { 7857, 10, -4 }, { 3617, 10, -3 }, { -11194, 10, -4 }, { -12367, 10, -4 }, { 11364, 10, -4 }, { 1259, 10, -4 }, { 1254, 10, -3 }, { -2325, 10, -3 }, { 45542, 10, -4 }, { 3083, 10, -4 }, { -15318, 10, -4 }, { -9707, 10, -4 }, { 2426, 10, -3 }, { -15176, 10, -4 }, { -9785, 10, -4 }, { -10607, 10, -4 }, { -17328, 10, -4 }, { -5089, 10, -4 }, { -183, 10, -3 }, { -16849, 10, -4 }, { -20172, 10, -4 }, { 27421, 10, -4 }, { 41251, 10, -4 }, { -11667, 10, -4 }, { -22078, 10, -4 }, { 20537, 10, -4 }, { 2376, 10, -4 }, { 22233, 10, -4 }, { 5437, 10, -3 }, { 40621, 10, -4 }, { 48796, 10, -4 }, { 10605, 10, -4 } }, z { { -15658, 10, -4 }, { -9696, 10, -4 }, { -12782, 10, -4 }, { 7389, 10, -4 }, { 15659, 10, -4 }, { 5701, 10, -4 }, { -32481, 10, -4 }, { -19811, 10, -4 }, { 6, 10, -1 }, { 9773, 10, -4 }, { 708, 10, -3 }, { -713, 10, -4 }, { 11719, 10, -4 }, { 10336, 10, -4 }, { -744, 10, -4 }, { -12866, 10, -4 }, { 9332, 10, -4 }, { 8019, 10, -4 }, { 14332, 10, -4 }, { 16704, 10, -4 }, { -763, 10, -3 }, { 5983, 10, -4 }, { 18018, 10, -4 }, { -12994, 10, -4 }, { 1451, 10, -3 }, { 14337, 10, -4 }, { 2078, 10, -4 }, { -21669, 10, -4 }, { -4338, 10, -4 }, { 9238, 10, -4 }, { 8662, 10, -4 }, { -7886, 10, -4 }, { -3714, 10, -4 }, { 122, 10, -3 }, { -1859, 10, -4 }, { -7721, 10, -4 }, { -6793, 10, -4 }, { -4704, 10, -4 }, { -12033, 10, -4 }, { 19248, 10, -4 }, { -18762, 10, -4 }, { -9973, 10, -4 }, { 4252, 10, -4 }, { 19669, 10, -4 }, { 22228, 10, -4 }, { -23583, 10, -4 }, { 25132, 10, -4 }, { 7325, 10, -4 }, { 24188, 10, -4 }, { -8286, 10, -4 }, { 15817, 10, -4 }, { -14508, 10, -4 }, { -8754, 10, -4 }, { 9803, 10, -4 }, { 434, 10, -3 }, { -1444, 10, -4 }, { -11589, 10, -4 }, { -9915, 10, -4 }, { -5558, 10, -4 }, { -11046, 10, -4 }, { -22395, 10, -4 }, { -38474, 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 "005EE55300000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1112058, 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 { 61043, 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 { "10 15 9367347033610082977", "10483366 6 16370729214307682180", "11135609 99 17704067434606243821", "11409948 41 17386278793361995626", "11409948 8 17346587592146423170", "11607047 74 18199467852406053552", "11621639 179 13118272685819784202", "11672396 167 17703219725049965535", "12047536 79 12462475530111837459", "12522641 68 12251904798302275441", "12539745 222 17774723060808590137", "14068700 675 18341897394403283497", "15065858 18 18060133211763500482", "15264996 74 17677609753480804037", "15347590 135 13470694728212529138", "15350500 16 18335422352988276708", "15510800 12 17489599960709893071", "1754911 235 15574433223912140147", "18335252 114 16081368557397965546", "19303781 99 18201710813059934119", "20105231 36 18335988679831128131", "2026 5 18059579053192104127", "21102433 48 18336821984938326898", "212700 22 17989484104425965439", "21792961 116 17385733460783653961", "23576562 1 17459759309900647419", "249057 3 16660371380848519410", "3178227 256 14333403446552017074", "3633792 109 16081095853546242736", "3711267 37 12179850463622103087", "3991529 128 8358253769818654327", "4149490 64 17846212314851031914", "4461854 278 15339116849094371036", "474113 269 17458341885316225410", "4760202 170 15936419970385423974", "54039377 194 18273213110554738875", "5719381 82 18273497888451445251", "59682541 35 16271924904933983842", "6201320 82 14418956386586544735", "636775 8 18344146995235384763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74532, 10, -2 }, { 3778, 10, -2 }, { 327, 10, -2 }, { 195, 10, -2 }, { 2076, 10, -2 }, { 275, 10, -2 }, { 72, 10, -2 }, { -3927, 10, -2 }, { 906, 10, -2 }, { 564, 10, -2 }, { 92, 10, -2 }, { -216, 10, -2 }, { 22, 10, -2 }, { -183, 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 { 1606842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4145, 10, -1 } } } } }, 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 { 7, 20, 90, 52, 40, 34, 49, 94, 51, 100, 39, 19, 95, 48, 47, 38, 86, 73, 71, 60, 16, 36, 105, 102, 80, 44, 89, 78, 27, 32, 62, 56, 83, 14, 15, 99, 84, 28, 59, 92, 53, 11, 21, 87, 42, 58, 67, 85, 61, 75, 54, 23, 72, 46, 68, 12, 66, 77, 43, 104, 26, 33, 88, 18, 79, 22, 30, 81, 45, 64, 98, 57, 69, 8, 74, 91, 35, 93, 65, 101, 50, 63, 10, 25, 37, 41, 103, 76, 55, 97, 17, 96, 24, 1, 29, 31, 70, 5, 13, 9, 6, 82, 4, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "52", "1 -0.08", "10 -0.57", "11 -0.55", "12 -0.09", "13 0.03", "14 -0.18", "15 0.33", "16 0.2", "17 0.08", "18 -0.15", "19 0.08", "2 -0.34", "20 -0.15", "21 0.04", "22 0.23", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.34", "27 0.12", "28 0.66", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.57", "32 0.28", "33 -0.14", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 1.16", "4 -0.34", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.36", "50 0.15", "51 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.36", "62 0.5", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 12, 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 { "12", "1 10 acceptor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 28 anion", "5 1 10 15 21 22 rings", "6 13 17 18 19 20 23 rings", "6 21 22 24 25 29 30 rings", "6 27 33 34 35 36 37 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }