PC-Compound ::= { id { id cid 3528289 }, 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 }, element { cl, o, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 26, 6, 39, 10, 12, 9, 10, 11, 7, 8, 10, 9, 13, 12, 33, 34, 14, 17, 35, 36, 15, 16, 37, 20, 38, 18, 19, 20, 40, 26, 27, 21, 24, 22, 25, 41, 23, 28, 23, 29, 42, 43, 44, 45, 46, 47, 48, 30, 31, 49, 50, 51, 52, 53, 54, 55, 32, 56, 32, 57, 58 }, order { single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 10, parity any, type tetrahedral } }, 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 }, conformers { { x { { 26666, 10, -4 }, { 10491, 10, -4 }, { 15451, 10, -4 }, { -116, 10, -3 }, { 25206, 10, -4 }, { 7818, 10, -4 }, { 13249, 10, -4 }, { -7004, 10, -4 }, { 23426, 10, -4 }, { 16362, 10, -4 }, { 35045, 10, -4 }, { -10221, 10, -4 }, { 9563, 10, -4 }, { 30193, 10, -4 }, { -24285, 10, -4 }, { 16285, 10, -4 }, { 28711, 10, -4 }, { -29236, 10, -4 }, { -32399, 10, -4 }, { 26514, 10, -4 }, { -42554, 10, -4 }, { -45716, 10, -4 }, { -50793, 10, -4 }, { -20444, 10, -4 }, { -27019, 10, -4 }, { 24673, 10, -4 }, { 27014, 10, -4 }, { -48227, 10, -4 }, { -54754, 10, -4 }, { 18848, 10, -4 }, { 21188, 10, -4 }, { 17104, 10, -4 }, { -1032, 10, -3 }, { -12901, 10, -4 }, { 41766, 10, -4 }, { 41558, 10, -4 }, { 1675, 10, -4 }, { 38204, 10, -4 }, { 6919, 10, -4 }, { 13588, 10, -4 }, { 31631, 10, -4 }, { -61167, 10, -4 }, { -22417, 10, -4 }, { -9797, 10, -4 }, { -22048, 10, -4 }, { -16218, 10, -4 }, { -29178, 10, -4 }, { -31312, 10, -4 }, { 30349, 10, -4 }, { -59108, 10, -4 }, { -46257, 10, -4 }, { -44018, 10, -4 }, { -51893, 10, -4 }, { -54526, 10, -4 }, { -65181, 10, -4 }, { 1561, 10, -3 }, { 19878, 10, -4 }, { 12575, 10, -4 } }, y { { -9559, 10, -4 }, { 2184, 10, -3 }, { -6943, 10, -4 }, { 1208, 10, -4 }, { 4028, 10, -4 }, { 15327, 10, -4 }, { 2347, 10, -3 }, { 12147, 10, -4 }, { 16387, 10, -4 }, { 2504, 10, -4 }, { -5682, 10, -4 }, { 4318, 10, -4 }, { 36081, 10, -4 }, { 21592, 10, -4 }, { 722, 10, -4 }, { 41492, 10, -4 }, { -18788, 10, -4 }, { -11317, 10, -4 }, { 9423, 10, -4 }, { 34303, 10, -4 }, { -1472, 10, -3 }, { 602, 10, -3 }, { -6051, 10, -4 }, { -20664, 10, -4 }, { 22393, 10, -4 }, { -21284, 10, -4 }, { -28366, 10, -4 }, { -27592, 10, -4 }, { 15117, 10, -4 }, { -3355, 10, -3 }, { -40632, 10, -4 }, { -43224, 10, -4 }, { 6196, 10, -4 }, { 21392, 10, -4 }, { -1946, 10, -4 }, { -7367, 10, -4 }, { 41664, 10, -4 }, { 16349, 10, -4 }, { 16338, 10, -4 }, { 51371, 10, -4 }, { 38714, 10, -4 }, { -8718, 10, -4 }, { -3112, 10, -3 }, { -19233, 10, -4 }, { -19305, 10, -4 }, { 22116, 10, -4 }, { 30442, 10, -4 }, { 25019, 10, -4 }, { -26651, 10, -4 }, { -27958, 10, -4 }, { -2884, 10, -3 }, { -36055, 10, -4 }, { 15366, 10, -4 }, { 25263, 10, -4 }, { 11782, 10, -4 }, { -35727, 10, -4 }, { -48185, 10, -4 }, { -52778, 10, -4 } }, z { { 27856, 10, -4 }, { -29426, 10, -4 }, { -24203, 10, -4 }, { 4638, 10, -4 }, { -5713, 10, -4 }, { -17158, 10, -4 }, { -5751, 10, -4 }, { -15814, 10, -4 }, { 649, 10, -4 }, { -16496, 10, -4 }, { -1555, 10, -4 }, { -3117, 10, -4 }, { -1386, 10, -4 }, { 11545, 10, -4 }, { -607, 10, -4 }, { 9602, 10, -4 }, { 2294, 10, -4 }, { -5433, 10, -4 }, { 6547, 10, -4 }, { 16015, 10, -4 }, { -306, 10, -3 }, { 8922, 10, -4 }, { 4118, 10, -4 }, { -13135, 10, -4 }, { 11731, 10, -4 }, { 15349, 10, -4 }, { -763, 10, -3 }, { -809, 10, -3 }, { 16581, 10, -4 }, { 18534, 10, -4 }, { -4445, 10, -4 }, { 8638, 10, -4 }, { -24413, 10, -4 }, { -1586, 10, -3 }, { 6208, 10, -4 }, { -10243, 10, -4 }, { -631, 10, -3 }, { 16596, 10, -4 }, { -36605, 10, -4 }, { 13237, 10, -4 }, { 24527, 10, -4 }, { 5994, 10, -4 }, { -10553, 10, -4 }, { -11073, 10, -4 }, { -2388, 10, -3 }, { 13441, 10, -4 }, { 463, 10, -3 }, { 21451, 10, -4 }, { -17823, 10, -4 }, { -6846, 10, -4 }, { -18789, 10, -4 }, { -2567, 10, -4 }, { 27145, 10, -4 }, { 12465, 10, -4 }, { 16096, 10, -4 }, { 28681, 10, -4 }, { -12139, 10, -4 }, { 11119, 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 "0035D66100000013" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1072594, 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 { 40685, 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 { "11421498 54 18191326913272560340", "11578080 2 18115009832241926853", "12156800 1 16613673734352208022", "12160290 23 17035265005313062151", "12553582 1 18264200314499052006", "12788726 201 17761230820654126498", "13533116 47 18409453596589917907", "13583140 156 18341320150508187005", "14178342 30 18047755081234586103", "14955137 171 18050868632240823339", "15347590 135 17768821106493352979", "17818456 19 18126294034721192953", "1813 80 17678189199917201071", "20511986 3 17771608312529668831", "20567600 347 18053382390129892854", "20600515 1 17344078368296775296", "20764821 26 16035477501691463385", "20775530 9 17825104813949747106", "21033648 29 16055750915617703435", "21421861 104 18411140229482328801", "21703447 108 18342449400742565097", "23559900 14 17560256742626998093", "3380486 145 17905288924482817806", "345986 75 17828489067700178531", "35225 105 10731877328582891986", "3737641 26 18120377562488866002", "392239 28 17837490022325931923", "4058900 60 18121505918674234561", "460360 51 18116433644497350637", "463206 1 18334868181579360403", "484985 159 16821927816712022802", "57816373 69 17914327975395115039", "6287921 2 18341602733206937531", "7097593 13 18340208501212719445", "86090 222 17241634813027775587" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63783, 10, -2 }, { 855, 10, -2 }, { 548, 10, -2 }, { 216, 10, -2 }, { 1362, 10, -2 }, { 103, 10, -2 }, { -2, 10, -1 }, { 232, 10, -2 }, { 309, 10, -2 }, { -491, 10, -2 }, { 127, 10, -2 }, { -117, 10, -2 }, { -27, 10, -2 }, { -151, 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 { 1399096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 19, 23, 57, 12, 89, 83, 74, 42, 71, 48, 50, 31, 34, 64, 88, 60, 77, 58, 65, 54, 27, 86, 38, 1, 4, 79, 85, 35, 78, 73, 69, 30, 93, 20, 72, 56, 6, 75, 81, 14, 92, 32, 62, 43, 66, 25, 84, 76, 51, 46, 53, 90, 45, 49, 61, 55, 9, 52, 41, 80, 67, 21, 37, 47, 63, 91, 36, 33, 44, 22, 39, 13, 24, 87, 59, 7, 18, 82, 29, 68, 17, 26, 2, 11, 40, 3, 8, 15, 16, 28, 70, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.18", "10 0.57", "11 0.44", "12 0.42", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.14", "18 -0.14", "19 -0.14", "2 -0.68", "20 -0.15", "21 -0.14", "22 -0.14", "23 -0.15", "24 0.14", "25 0.14", "26 0.18", "27 -0.15", "28 0.14", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.48", "56 0.15", "57 0.15", "58 0.15", "6 0.48", "7 -0.14", "8 0.06", "9 0.12" } }, { 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 { 54, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 5 6 7 9 10 rings", "6 15 18 19 21 22 23 rings", "6 17 26 27 30 31 32 rings", "6 7 9 13 14 16 20 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }