PC-Compounds ::= { { id { id cid 53846675 }, 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 }, element { o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25 }, aid2 { 8, 38, 11, 17, 53, 24, 59, 24, 7, 10, 11, 26, 8, 13, 27, 9, 28, 11, 29, 30, 12, 31, 32, 14, 33, 34, 15, 35, 16, 36, 37, 17, 39, 19, 40, 41, 18, 42, 20, 43, 44, 21, 45, 46, 22, 47, 48, 24, 51, 52, 23, 49, 50, 25, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 11, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 13, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 15, bottom 18, below 42, parity any, type tetrahedral }, planar { left 13, ltop 7, lbottom 35, right 15, rtop 17, rbottom 39, parity any, 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 }, conformers { { x { { 53767, 10, -4 }, { 22876, 10, -4 }, { 31485, 10, -4 }, { -5165, 10, -3 }, { -48387, 10, -4 }, { 18961, 10, -4 }, { 29632, 10, -4 }, { 42097, 10, -4 }, { 42072, 10, -4 }, { 7983, 10, -4 }, { 27383, 10, -4 }, { -4193, 10, -4 }, { 25513, 10, -4 }, { -15059, 10, -4 }, { 24693, 10, -4 }, { -27538, 10, -4 }, { 20558, 10, -4 }, { 8504, 10, -4 }, { -34707, 10, -4 }, { -3766, 10, -4 }, { -40156, 10, -4 }, { -15556, 10, -4 }, { -28058, 10, -4 }, { -47043, 10, -4 }, { -39408, 10, -4 }, { 1482, 10, -3 }, { 31777, 10, -4 }, { 41676, 10, -4 }, { 46324, 10, -4 }, { 4734, 10, -3 }, { 11732, 10, -4 }, { 4753, 10, -4 }, { -8095, 10, -4 }, { -14, 10, -2 }, { 23054, 10, -4 }, { -1097, 10, -3 }, { -17852, 10, -4 }, { 61428, 10, -4 }, { 27192, 10, -4 }, { -34611, 10, -4 }, { -24716, 10, -4 }, { 18283, 10, -4 }, { 11331, 10, -4 }, { 5961, 10, -4 }, { -43065, 10, -4 }, { -2808, 10, -3 }, { -1223, 10, -4 }, { -6919, 10, -4 }, { -18015, 10, -4 }, { -12484, 10, -4 }, { -47371, 10, -4 }, { -31987, 10, -4 }, { 39, 10, -1 }, { -31309, 10, -4 }, { -25728, 10, -4 }, { -42174, 10, -4 }, { -36563, 10, -4 }, { -48247, 10, -4 }, { -56104, 10, -4 } }, y { { 3814, 10, -4 }, { 38844, 10, -4 }, { -42243, 10, -4 }, { -3933, 10, -4 }, { 16516, 10, -4 }, { 15274, 10, -4 }, { 4288, 10, -4 }, { 10564, 10, -4 }, { 25009, 10, -4 }, { 14178, 10, -4 }, { 2775, 10, -3 }, { 22648, 10, -4 }, { -848, 10, -3 }, { 21797, 10, -4 }, { -20251, 10, -4 }, { 30048, 10, -4 }, { -33065, 10, -4 }, { -39716, 10, -4 }, { 26392, 10, -4 }, { -30587, 10, -4 }, { 12115, 10, -4 }, { -36912, 10, -4 }, { -28109, 10, -4 }, { 885, 10, -3 }, { -34791, 10, -4 }, { 15472, 10, -4 }, { 2366, 10, -4 }, { 10179, 10, -4 }, { 31766, 10, -4 }, { 26132, 10, -4 }, { 17286, 10, -4 }, { 3744, 10, -4 }, { 19036, 10, -4 }, { 33138, 10, -4 }, { -8024, 10, -4 }, { 25412, 10, -4 }, { 11327, 10, -4 }, { 8584, 10, -4 }, { -2079, 10, -3 }, { 29129, 10, -4 }, { 40641, 10, -4 }, { -31474, 10, -4 }, { -42968, 10, -4 }, { -4892, 10, -3 }, { 33378, 10, -4 }, { 28016, 10, -4 }, { -2122, 10, -3 }, { -27929, 10, -4 }, { -46517, 10, -4 }, { -39128, 10, -4 }, { 10789, 10, -4 }, { 4933, 10, -4 }, { -38259, 10, -4 }, { -26012, 10, -4 }, { -18485, 10, -4 }, { -44312, 10, -4 }, { -36722, 10, -4 }, { -28335, 10, -4 }, { -6136, 10, -4 } }, z { { -1963, 10, -4 }, { 3097, 10, -4 }, { -6182, 10, -4 }, { -13401, 10, -4 }, { -22719, 10, -4 }, { -1199, 10, -4 }, { 1, 10, -4 }, { -6381, 10, -4 }, { -1431, 10, -4 }, { 9236, 10, -4 }, { 523, 10, -4 }, { 549, 10, -3 }, { -6601, 10, -4 }, { 16229, 10, -4 }, { -23, 10, -3 }, { 12945, 10, -4 }, { -6909, 10, -4 }, { -124, 10, -4 }, { -83, 10, -4 }, { 69, 10, -3 }, { -228, 10, -4 }, { 8157, 10, -4 }, { 8377, 10, -4 }, { -13285, 10, -4 }, { 15989, 10, -4 }, { -11366, 10, -4 }, { 10624, 10, -4 }, { -17338, 10, -4 }, { -8894, 10, -4 }, { 8091, 10, -4 }, { 1907, 10, -3 }, { 10205, 10, -4 }, { -4089, 10, -4 }, { 4088, 10, -4 }, { -17187, 10, -4 }, { 25749, 10, -4 }, { 17879, 10, -4 }, { -5582, 10, -4 }, { 10341, 10, -4 }, { 21281, 10, -4 }, { 12464, 10, -4 }, { -17515, 10, -4 }, { 9981, 10, -4 }, { -5537, 10, -4 }, { -1456, 10, -4 }, { -866, 10, -3 }, { 5776, 10, -4 }, { -9476, 10, -4 }, { 3457, 10, -4 }, { 18453, 10, -4 }, { 7904, 10, -4 }, { 1003, 10, -4 }, { -10901, 10, -4 }, { -1878, 10, -4 }, { 13079, 10, -4 }, { 11349, 10, -4 }, { 26382, 10, -4 }, { 16029, 10, -4 }, { -21859, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0335A29300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 211476, 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 { 66031, 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 { "10688039 33 17683249427522716467", "1100329 8 18050016493296505722", "13402501 40 18194688305144696763", "14931854 50 18341604898397274333", "15250474 111 18129653085509235077", "16067689 391 17628106428520060350", "17138139 8 17916284160819338973", "20028762 73 18201715112369721900", "20764821 26 18196368341504994855", "21054139 6 18273209777576098140", "21304303 94 18337378362941820833", "21857420 4 15662759999759444533", "373842 8 18410569548973195338", "3882209 13 15662796223519055931", "4283 87 17836644120048148115", "463206 1 17834403319577038761", "50150288 127 16986623921571997713", "66674814 147 18191856838842368275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1024, 10, -2 }, { 687, 10, -2 }, { 135, 10, -2 }, { 407, 10, -2 }, { 586, 10, -2 }, { -24, 10, -2 }, { -381, 10, -2 }, { -351, 10, -2 }, { 4, 10, -1 }, { 135, 10, -2 }, { 219, 10, -2 }, { -33, 10, -2 }, { 209, 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 { 945145, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2929, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 85, 50, 119, 135, 115, 177, 192, 202, 175, 25, 126, 80, 64, 176, 22, 197, 6, 110, 100, 39, 162, 109, 144, 130, 150, 117, 186, 83, 46, 24, 146, 47, 56, 72, 193, 123, 16, 82, 90, 52, 211, 66, 40, 3, 32, 89, 140, 65, 141, 102, 168, 124, 81, 67, 76, 199, 84, 114, 86, 74, 171, 99, 48, 138, 180, 210, 214, 142, 216, 113, 154, 201, 120, 45, 7, 23, 103, 148, 203, 118, 61, 212, 145, 122, 158, 128, 159, 191, 181, 34, 172, 132, 207, 107, 187, 68, 200, 79, 169, 137, 182, 42, 29, 54, 194, 43, 73, 10, 151, 189, 134, 55, 147, 44, 174, 205, 49, 112, 184, 37, 58, 51, 166, 188, 33, 62, 106, 155, 96, 53, 69, 143, 94, 111, 153, 9, 95, 125, 198, 71, 101, 157, 104, 204, 196, 183, 190, 98, 167, 77, 108, 178, 161, 38, 152, 70, 19, 75, 156, 78, 87, 149, 164, 5, 163, 93, 173, 91, 15, 129, 11, 208, 92, 170, 13, 160, 139, 31, 121, 35, 215, 17, 179, 28, 2, 127, 59, 8, 41, 213, 21, 133, 131, 60, 116, 63, 14, 26, 18, 206, 88, 209, 165, 4, 136, 27, 195, 30, 57, 105, 185, 36, 12, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.68", "11 0.45", "13 -0.29", "15 -0.29", "17 0.42", "2 -0.57", "21 0.06", "24 0.66", "3 -0.68", "35 0.15", "38 0.4", "39 0.15", "4 -0.65", "5 -0.57", "53 0.4", "59 0.5", "6 0.06", "7 0.14", "8 0.28", "9 0.06" } }, { 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 { 138, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 10 12 14 hydrophobe", "3 16 19 21 hydrophobe", "3 4 5 24 anion", "4 18 20 22 23 hydrophobe", "5 6 7 8 9 11 rings" } } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }