PC-Compound ::= { id { id cid 46861533 }, 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 }, element { s, o, o, n, n, n, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 25, 31, 12, 22, 9, 10, 12, 7, 11, 14, 17, 22, 41, 8, 21, 13, 32, 33, 15, 16, 12, 34, 35, 24, 25, 21, 23, 19, 36, 20, 37, 19, 20, 22, 26, 27, 38, 39, 40, 28, 29, 42, 31, 43, 44, 45, 49, 50, 46, 47, 48, 30, 51, 30, 52, 53, 54 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 1378, 10, -4 }, { 1672, 10, -3 }, { -59653, 10, -4 }, { 4813, 10, -4 }, { 4137, 10, -3 }, { -43672, 10, -4 }, { 52467, 10, -4 }, { 60549, 10, -4 }, { 4995, 10, -4 }, { -7268, 10, -4 }, { 30182, 10, -4 }, { 16847, 10, -4 }, { 1307, 10, -4 }, { 41957, 10, -4 }, { -7257, 10, -4 }, { -19352, 10, -4 }, { -31418, 10, -4 }, { -67143, 10, -4 }, { -19333, 10, -4 }, { -31427, 10, -4 }, { 54352, 10, -4 }, { -56546, 10, -4 }, { 33154, 10, -4 }, { -9789, 10, -4 }, { 8244, 10, -4 }, { -79732, 10, -4 }, { -70556, 10, -4 }, { 58492, 10, -4 }, { 37401, 10, -4 }, { 49831, 10, -4 }, { -10912, 10, -4 }, { -1556, 10, -4 }, { 14888, 10, -4 }, { 33312, 10, -4 }, { 29819, 10, -4 }, { 1949, 10, -4 }, { -19993, 10, -4 }, { -63114, 10, -4 }, { -19188, 10, -4 }, { -40356, 10, -4 }, { -42747, 10, -4 }, { 23551, 10, -4 }, { -16625, 10, -4 }, { 16986, 10, -4 }, { -84571, 10, -4 }, { -74582, 10, -4 }, { -61633, 10, -4 }, { -77972, 10, -4 }, { -86988, 10, -4 }, { -77302, 10, -4 }, { 68119, 10, -4 }, { 30905, 10, -4 }, { 52835, 10, -4 }, { -18358, 10, -4 } }, y { { 38209, 10, -4 }, { -9011, 10, -4 }, { -138, 10, -4 }, { 9668, 10, -4 }, { 21, 10, -4 }, { -15561, 10, -4 }, { -622, 10, -4 }, { -9601, 10, -4 }, { 24597, 10, -4 }, { 3384, 10, -4 }, { 9442, 10, -4 }, { 2401, 10, -4 }, { 31116, 10, -4 }, { -8527, 10, -4 }, { -9175, 10, -4 }, { 9655, 10, -4 }, { -9191, 10, -4 }, { -20762, 10, -4 }, { -15461, 10, -4 }, { 3367, 10, -4 }, { -14596, 10, -4 }, { -10822, 10, -4 }, { -11429, 10, -4 }, { 39906, 10, -4 }, { 29322, 10, -4 }, { -20064, 10, -4 }, { -18054, 10, -4 }, { -2421, 10, -3 }, { -21036, 10, -4 }, { -27319, 10, -4 }, { 44492, 10, -4 }, { 27701, 10, -4 }, { 28164, 10, -4 }, { 14498, 10, -4 }, { 16494, 10, -4 }, { -14232, 10, -4 }, { 19219, 10, -4 }, { -30933, 10, -4 }, { -25218, 10, -4 }, { 8811, 10, -4 }, { -24645, 10, -4 }, { -6512, 10, -4 }, { 42793, 10, -4 }, { 23224, 10, -4 }, { -10261, 10, -4 }, { -795, 10, -3 }, { -18876, 10, -4 }, { -25216, 10, -4 }, { -27664, 10, -4 }, { -21766, 10, -4 }, { -29137, 10, -4 }, { -2365, 10, -3 }, { -3474, 10, -3 }, { 51238, 10, -4 } }, z { { 25528, 10, -4 }, { -19106, 10, -4 }, { -6557, 10, -4 }, { -11211, 10, -4 }, { -8389, 10, -4 }, { 994, 10, -4 }, { -15932, 10, -4 }, { -10403, 10, -4 }, { -12177, 10, -4 }, { -8176, 10, -4 }, { -12131, 10, -4 }, { -14413, 10, -4 }, { 836, 10, -4 }, { 2237, 10, -4 }, { -2104, 10, -4 }, { -11212, 10, -4 }, { -2102, 10, -4 }, { 3487, 10, -4 }, { 932, 10, -4 }, { -8176, 10, -4 }, { 746, 10, -4 }, { -1368, 10, -4 }, { 1264, 10, -3 }, { 2454, 10, -4 }, { 12601, 10, -4 }, { -5131, 10, -4 }, { 18128, 10, -4 }, { 1008, 10, -3 }, { 21883, 10, -4 }, { 20646, 10, -4 }, { 15395, 10, -4 }, { -20395, 10, -4 }, { -15193, 10, -4 }, { -21317, 10, -4 }, { -381, 10, -3 }, { 655, 10, -4 }, { -16277, 10, -4 }, { 2634, 10, -4 }, { 5722, 10, -4 }, { -10902, 10, -4 }, { 5484, 10, -4 }, { 13648, 10, -4 }, { -5429, 10, -4 }, { 14369, 10, -4 }, { -4394, 10, -4 }, { 19454, 10, -4 }, { 24427, 10, -4 }, { 21814, 10, -4 }, { -205, 10, -3 }, { -15675, 10, -4 }, { 92, 10, -2 }, { 30202, 10, -4 }, { 28001, 10, -4 }, { 1938, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885795, 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 { 40701, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value slist { "10622 236 17630065968499079090", "11456790 92 18337656565701909979", "11646440 116 18334569140317771023", "117089 54 18124310773544008182", "12166972 35 18131347497140793821", "12422481 6 16950285117850501945", "12516196 113 18408323267759487782", "12539745 222 17749944609501094474", "12788726 201 18337667611571875858", "13383668 262 15410336512678099963", "13533116 47 17917712383416351814", "13631057 29 18342454872710001708", "13726171 33 17967805107714949384", "13782708 43 18200878371120667343", "13899415 154 18411413990576397651", "14068700 675 18271812358399921298", "14400156 413 18129954356101496981", "14955137 171 18408888408547377499", "15347590 135 18337965502473177560", "15420108 30 16953952912499857964", "15927050 60 17834111940337425422", "19301679 30 18263357147878553407", "19309040 13 5255252805107266410", "19315092 285 17560537204218176402", "20775438 99 13614250277770853552", "21033648 29 16515683381590180451", "21344244 78 17313380089939206929", "21639891 77 18336836398062341137", "21703447 108 17615695033606730359", "21792965 20 18125755385882376699", "23522609 53 17914585424129431149", "23559900 14 17632015222758729159", "25269216 80 18190444143607841342", "27425 322 6483352222756304661", "3411729 13 17898575272198271640", "345986 75 18341622541774740234", "397830 11 14707494621102889111", "4112364 45 14635158850363989019", "46194498 28 15554446250013624150", "469060 322 18189321532406114256", "6086070 43 18336838528924561589", "6697151 62 18262817168248552989", "9981440 41 16737794772171808964" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60517, 10, -2 }, { 1653, 10, -2 }, { 475, 10, -2 }, { 202, 10, -2 }, { 1867, 10, -2 }, { 672, 10, -2 }, { -83, 10, -2 }, { -2233, 10, -2 }, { -231, 10, -2 }, { 33, 10, -2 }, { -357, 10, -2 }, { -167, 10, -2 }, { 45, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1291411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3383, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 27, 105, 26, 56, 66, 54, 79, 45, 6, 107, 51, 29, 48, 82, 18, 74, 119, 114, 41, 7, 68, 49, 118, 65, 14, 62, 35, 84, 67, 34, 112, 63, 95, 116, 73, 109, 90, 111, 11, 77, 50, 47, 60, 30, 12, 85, 87, 70, 100, 8, 58, 113, 53, 83, 78, 96, 80, 76, 81, 24, 23, 5, 99, 120, 89, 28, 64, 55, 97, 43, 57, 108, 20, 69, 13, 72, 88, 61, 86, 17, 59, 38, 10, 21, 98, 52, 25, 71, 46, 110, 2, 3, 115, 42, 19, 94, 39, 32, 92, 101, 22, 103, 31, 36, 75, 16, 104, 33, 106, 4, 93, 15, 40, 102, 117, 44, 91, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "41", "1 -0.08", "10 0.12", "11 0.32", "12 0.57", "13 -0.18", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.12", "18 0.06", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.23", "22 0.57", "23 -0.15", "24 -0.15", "25 -0.11", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "36 0.15", "37 0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 0.31", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.55", "7 -0.42", "8 -0.23", "9 0.48" } }, { 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 { 9, 10, 0 } }, { 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 3 acceptor", "1 6 donor", "3 18 26 27 hydrophobe", "5 1 13 24 25 31 rings", "5 5 7 8 14 21 rings", "6 10 15 16 17 19 20 rings", "6 14 21 23 28 29 30 rings" } } }, count { heavy-atom 31, 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 2 } }