PC-Compounds ::= { { id { id cid 68646630 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 4, 8, 5, 13, 8, 5, 19, 20, 21, 22, 8, 12, 14, 9, 10, 11, 13, 23, 15, 24, 16, 25, 26, 27, 28, 29, 18, 30, 17, 31, 17, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 12, right 14, rtop 18, rbottom 30, parity any, type planar }, planar { left 9, ltop 7, lbottom 23, right 13, rtop 2, rbottom 29, 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 }, conformers { { x { { -25772, 10, -4 }, { 1235, 10, -4 }, { -46296, 10, -4 }, { -20136, 10, -4 }, { -5426, 10, -4 }, { -43401, 10, -4 }, { 35752, 10, -4 }, { -39014, 10, -4 }, { 21454, 10, -4 }, { 40596, 10, -4 }, { 44452, 10, -4 }, { -33266, 10, -4 }, { 14426, 10, -4 }, { -56259, 10, -4 }, { 5414, 10, -3 }, { 57996, 10, -4 }, { 6284, 10, -3 }, { -63321, 10, -4 }, { -21261, 10, -4 }, { -25386, 10, -4 }, { -1153, 10, -4 }, { -4343, 10, -4 }, { 16354, 10, -4 }, { 3395, 10, -3 }, { 41037, 10, -4 }, { -26651, 10, -4 }, { -27139, 10, -4 }, { -37788, 10, -4 }, { 18709, 10, -4 }, { -62664, 10, -4 }, { 57913, 10, -4 }, { 64781, 10, -4 }, { 73387, 10, -4 }, { -56729, 10, -4 }, { -71088, 10, -4 }, { -68161, 10, -4 } }, y { { -7056, 10, -4 }, { -11489, 10, -4 }, { -15878, 10, -4 }, { -20213, 10, -4 }, { -19224, 10, -4 }, { 791, 10, -3 }, { 2886, 10, -4 }, { -6377, 10, -4 }, { 673, 10, -4 }, { 1585, 10, -3 }, { -7982, 10, -4 }, { 18482, 10, -4 }, { -10075, 10, -4 }, { 10093, 10, -4 }, { 17947, 10, -4 }, { -5887, 10, -4 }, { 7079, 10, -4 }, { 23261, 10, -4 }, { -24695, 10, -4 }, { -2631, 10, -3 }, { -29315, 10, -4 }, { -14309, 10, -4 }, { 8723, 10, -4 }, { 24433, 10, -4 }, { -18198, 10, -4 }, { 20182, 10, -4 }, { 15385, 10, -4 }, { 28033, 10, -4 }, { -18398, 10, -4 }, { 1601, 10, -4 }, { 28041, 10, -4 }, { -14344, 10, -4 }, { 8711, 10, -4 }, { 31866, 10, -4 }, { 23704, 10, -4 }, { 24288, 10, -4 } }, z { { 2183, 10, -4 }, { -3898, 10, -4 }, { -3384, 10, -4 }, { 245, 10, -3 }, { 6008, 10, -4 }, { -839, 10, -4 }, { -2126, 10, -4 }, { -893, 10, -4 }, { -4866, 10, -4 }, { -39, 10, -3 }, { -1269, 10, -4 }, { -408, 10, -3 }, { -1138, 10, -4 }, { 2481, 10, -4 }, { 2205, 10, -4 }, { 1326, 10, -4 }, { 3062, 10, -4 }, { 3169, 10, -4 }, { -749, 10, -3 }, { 9886, 10, -4 }, { 6496, 10, -4 }, { 15762, 10, -4 }, { -10111, 10, -4 }, { -1014, 10, -4 }, { -2716, 10, -4 }, { 4475, 10, -4 }, { -1262, 10, -3 }, { -6852, 10, -4 }, { 4279, 10, -4 }, { 4823, 10, -4 }, { 3558, 10, -4 }, { 1961, 10, -4 }, { 5075, 10, -4 }, { 1885, 10, -4 }, { -4527, 10, -4 }, { 12937, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041776E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 429649, 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 { 25372, 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 { "11089746 13 18411411847988954206", "117890 112 18412825802719986082", "12107183 9 18191014613305199234", "12596602 18 16371012952600295408", "12633257 1 15068635889260408203", "12838862 33 18263347145638199157", "13073987 5 18335137639374584066", "13167372 99 18411418397645171736", "13402501 40 18412261735574596465", "13740256 8 8934999274026758679", "13785724 45 17906167357439805866", "14123255 352 18411983559063554231", "14123256 34 10087629421522780933", "14251764 18 18187641432285274906", "15183329 4 18341614793880519970", "15196674 1 18411138056128435461", "15501527 16 18411421700538195897", "15519825 34 16516268339441519121", "15778101 99 18412547592108428427", "20157964 124 18202004287495151086", "20281389 69 18334013874150396073", "20621476 66 18410859841290560273", "21033648 29 18201146758883179704", "21054139 6 11743845755236275876", "21315764 268 18334288782069805748", "22950370 63 8862949381034069006", "23402539 116 18341609334513044991", "270888 7 18339360756763783425", "2838139 119 18342451526492888061", "2916195 48 18411701006255923643", "351380 180 18412262856771446644", "351380 3 9079111146640998153", "4073 2 18041001804067063906", "4214541 1 18409729590507792270", "441001 317 18410574007043239963", "465052 167 12035445035041555218", "5104073 3 18040995154856238354", "5385378 56 18115026290503526082", "59682541 35 18260844692033662801", "5969126 39 18198057191893513847", "7062679 6 18334018323857873380", "9981440 41 18260835903755738667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35282, 10, -2 }, { 1805, 10, -2 }, { 235, 10, -2 }, { 69, 10, -2 }, { 28, 10, -2 }, { 21, 10, -2 }, { 1, 10, -2 }, { 1002, 10, -2 }, { 139, 10, -2 }, { -215, 10, -2 }, { 19, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { -1, 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 { 712103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2062, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 55, 95, 132, 31, 144, 154, 102, 124, 70, 84, 151, 149, 150, 125, 127, 115, 47, 117, 23, 11, 108, 153, 19, 122, 54, 147, 94, 42, 2, 157, 76, 87, 135, 88, 44, 156, 28, 32, 130, 138, 99, 18, 129, 59, 152, 126, 79, 137, 8, 112, 105, 33, 58, 22, 96, 21, 36, 97, 67, 13, 73, 46, 86, 158, 148, 143, 89, 142, 72, 85, 37, 74, 128, 119, 52, 57, 145, 71, 5, 63, 155, 66, 110, 53, 109, 48, 104, 92, 139, 159, 10, 51, 56, 101, 82, 61, 134, 43, 123, 107, 3, 6, 49, 113, 77, 64, 17, 121, 38, 78, 146, 114, 118, 26, 41, 136, 24, 4, 106, 75, 65, 40, 69, 141, 45, 133, 140, 25, 103, 15, 100, 27, 116, 91, 93, 29, 35, 30, 90, 12, 7, 98, 14, 62, 20, 81, 111, 131, 9, 39, 68, 16, 120, 83, 34, 60, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.07", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.14", "2 -0.36", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.28", "5 0.28", "6 -0.12", "7 0.03", "8 0.71", "9 -0.18" } }, { 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 { 7, 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 { "5", "1 12 hydrophobe", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "6 7 10 11 15 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }