PC-Compounds ::= { { id { id cid 519187 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 13, 15, 21, 49, 21, 5, 6, 22, 23, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 16, 17, 18, 45, 19, 46, 20, 47, 20, 48, 21 }, order { 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, single, double, 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 }, conformers { { x { { 24164, 10, -4 }, { 81716, 10, -4 }, { 78189, 10, -4 }, { -50577, 10, -4 }, { -37249, 10, -4 }, { -6256, 10, -3 }, { -24974, 10, -4 }, { -75785, 10, -4 }, { -11565, 10, -4 }, { -88016, 10, -4 }, { 396, 10, -4 }, { -101007, 10, -4 }, { 13429, 10, -4 }, { -112811, 10, -4 }, { 36382, 10, -4 }, { 39705, 10, -4 }, { 45325, 10, -4 }, { 52147, 10, -4 }, { 57766, 10, -4 }, { 61176, 10, -4 }, { 74149, 10, -4 }, { -52166, 10, -4 }, { -49966, 10, -4 }, { -35527, 10, -4 }, { -38075, 10, -4 }, { -60746, 10, -4 }, { -63467, 10, -4 }, { -2654, 10, -3 }, { -24365, 10, -4 }, { -74587, 10, -4 }, { -7778, 10, -3 }, { -11928, 10, -4 }, { -10204, 10, -4 }, { -89104, 10, -4 }, { -86223, 10, -4 }, { 1026, 10, -4 }, { -933, 10, -4 }, { -102944, 10, -4 }, { -100029, 10, -4 }, { 13109, 10, -4 }, { 14505, 10, -4 }, { -122, 10, -1 }, { -114234, 10, -4 }, { -111308, 10, -4 }, { 33085, 10, -4 }, { 42703, 10, -4 }, { 54641, 10, -4 }, { 64493, 10, -4 }, { 90438, 10, -4 } }, y { { -13878, 10, -4 }, { 3721, 10, -4 }, { 20387, 10, -4 }, { -4948, 10, -4 }, { 575, 10, -4 }, { 3888, 10, -4 }, { -8235, 10, -4 }, { -1218, 10, -4 }, { -2482, 10, -4 }, { 7674, 10, -4 }, { -11286, 10, -4 }, { 1815, 10, -4 }, { -5352, 10, -4 }, { 11043, 10, -4 }, { -7966, 10, -4 }, { 3445, 10, -4 }, { -13454, 10, -4 }, { 9451, 10, -4 }, { -745, 10, -3 }, { 4003, 10, -4 }, { 10266, 10, -4 }, { -14977, 10, -4 }, { -6083, 10, -4 }, { 10402, 10, -4 }, { 2299, 10, -4 }, { 14046, 10, -4 }, { 4623, 10, -4 }, { -17944, 10, -4 }, { -1025, 10, -3 }, { -2548, 10, -4 }, { -11189, 10, -4 }, { -1008, 10, -4 }, { 7435, 10, -4 }, { 9315, 10, -4 }, { 17505, 10, -4 }, { -12595, 10, -4 }, { -21347, 10, -4 }, { -7937, 10, -4 }, { 169, 10, -4 }, { -4554, 10, -4 }, { 4666, 10, -4 }, { 6675, 10, -4 }, { 12641, 10, -4 }, { 20785, 10, -4 }, { 7831, 10, -4 }, { -22374, 10, -4 }, { 18332, 10, -4 }, { -12022, 10, -4 }, { 8024, 10, -4 } }, z { { -4068, 10, -4 }, { 12932, 10, -4 }, { -2115, 10, -4 }, { 1077, 10, -4 }, { -4082, 10, -4 }, { -2464, 10, -4 }, { -1533, 10, -4 }, { 3361, 10, -4 }, { -6182, 10, -4 }, { 914, 10, -4 }, { -262, 10, -3 }, { 6449, 10, -4 }, { -7802, 10, -4 }, { 3829, 10, -4 }, { -2155, 10, -4 }, { -9364, 10, -4 }, { 6959, 10, -4 }, { -7431, 10, -4 }, { 8893, 10, -4 }, { 1698, 10, -4 }, { 3703, 10, -4 }, { -3068, 10, -4 }, { 11969, 10, -4 }, { 487, 10, -4 }, { -14888, 10, -4 }, { 1258, 10, -4 }, { -13368, 10, -4 }, { -64, 10, -2 }, { 9238, 10, -4 }, { 1419, 10, -3 }, { -769, 10, -4 }, { -17046, 10, -4 }, { -1693, 10, -4 }, { -9879, 10, -4 }, { 5439, 10, -4 }, { 8254, 10, -4 }, { -6787, 10, -4 }, { 1835, 10, -4 }, { 17242, 10, -4 }, { -1873, 10, -3 }, { -344, 10, -3 }, { 7862, 10, -4 }, { -6906, 10, -4 }, { 8589, 10, -4 }, { -16766, 10, -4 }, { 12578, 10, -4 }, { -1318, 10, -3 }, { 16095, 10, -4 }, { 14216, 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 "0007EC1300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 369683, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30504, 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 18408041810432105615", "106641 1 18259705606181490691", "11315181 36 17632581544810032723", "11638347 137 16370722617058184338", "12592606 108 8574710200663162925", "13668630 136 8214150668244415064", "14026016 60 13470143856319406092", "14202775 3 8214136375121794769", "14216079 64 11025792098388160320", "14251764 18 18334293188457844343", "14251764 46 15213020445153543067", "14344974 52 15913318131146830027", "14428016 248 17560806524838411385", "15061470 23 18410573952517245289", "15247644 1 12829208871824005777", "155225 1 17989205957948311872", "15690457 1 12324240576985932729", "15773216 30 14404638562695179589", "1754911 235 14476958979019803897", "1818759 1 10881403128160182041", "20735858 18 16226045591441501123", "20812841 46 18333728006102649970", "21095123 145 16917347070515341783", "21130991 4 10303552584860134924", "21150785 3 14836405839192158711", "21267235 1 8286201648006755759", "21362267 313 18267584603458703867", "221357 26 12967134917599984162", "22224240 67 18040714779196125379", "246663 6 10953458522926583727", "28498 318 9223232940750835283", "33684 2 13045944604307025203", "5758199 1 17989208127845916487", "59521099 67 10015575117451804178", "59682541 35 18113903771505480761", "67123 10 18342176670741080423", "8209 1 12391510880701996935" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41456, 10, -2 }, { 3778, 10, -2 }, { 131, 10, -2 }, { 91, 10, -2 }, { 7619, 10, -2 }, { 17, 10, -2 }, { -5, 10, -2 }, { 17, 10, 0 }, { -1084, 10, -2 }, { -193, 10, -2 }, { -1, 10, -2 }, { -89, 10, -2 }, { -1, 10, -2 }, { -51, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 813047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2491, 10, -1 } } } } }, 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, 34, 98, 208, 32, 154, 160, 171, 39, 188, 80, 27, 210, 139, 29, 111, 14, 54, 169, 78, 89, 181, 168, 97, 123, 180, 104, 134, 59, 127, 198, 68, 112, 25, 100, 76, 65, 165, 119, 17, 60, 3, 31, 115, 74, 150, 201, 15, 35, 99, 185, 148, 141, 163, 145, 162, 50, 155, 142, 6, 167, 88, 152, 184, 64, 102, 173, 51, 84, 194, 67, 70, 48, 177, 159, 19, 132, 92, 161, 13, 110, 20, 175, 170, 118, 207, 37, 52, 53, 87, 156, 30, 42, 63, 186, 81, 190, 199, 24, 96, 122, 129, 95, 5, 143, 172, 8, 26, 16, 164, 209, 128, 83, 114, 197, 85, 72, 79, 212, 133, 176, 126, 211, 149, 47, 137, 189, 107, 58, 49, 94, 146, 103, 73, 200, 106, 61, 178, 183, 124, 33, 213, 205, 151, 153, 77, 147, 174, 12, 131, 191, 108, 193, 140, 179, 55, 187, 71, 203, 38, 182, 196, 136, 66, 75, 109, 192, 120, 36, 23, 138, 22, 158, 82, 93, 101, 206, 135, 28, 130, 204, 40, 21, 121, 166, 56, 9, 86, 157, 202, 195, 43, 44, 117, 45, 18, 116, 46, 41, 2, 57, 91, 10, 90, 7, 113, 105, 4, 62, 11, 144, 69, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "13 0.28", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 0.09", "21 0.63", "3 -0.57", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 21 anion", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 21, 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 } } }