PC-Compounds ::= { { id { id cid 40572480 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 7, 5, 8, 27, 7, 12, 32, 11, 24, 6, 7, 26, 9, 10, 11, 28, 29, 13, 30, 14, 31, 18, 16, 17, 15, 33, 15, 34, 37, 20, 35, 21, 36, 22, 38, 20, 21, 23, 39, 40, 25, 41, 42, 43, 44, 25, 45, 46 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 26, parity clockwise, 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 }, conformers { { x { { 10492, 10, -4 }, { -14032, 10, -4 }, { 19008, 10, -4 }, { -46847, 10, -4 }, { -4001, 10, -4 }, { -8071, 10, -4 }, { 9196, 10, -4 }, { -24972, 10, -4 }, { -16037, 10, -4 }, { -3851, 10, -4 }, { -35436, 10, -4 }, { 3215, 10, -3 }, { -19783, 10, -4 }, { -7596, 10, -4 }, { -15563, 10, -4 }, { 40492, 10, -4 }, { 36945, 10, -4 }, { -32959, 10, -4 }, { 58427, 10, -4 }, { 5363, 10, -3 }, { 50083, 10, -4 }, { -42831, 10, -4 }, { 72478, 10, -4 }, { -56211, 10, -4 }, { -54708, 10, -4 }, { -2654, 10, -4 }, { -9658, 10, -4 }, { -21346, 10, -4 }, { -29845, 10, -4 }, { -19357, 10, -4 }, { 2374, 10, -4 }, { 16381, 10, -4 }, { -25954, 10, -4 }, { -4305, 10, -4 }, { 3689, 10, -3 }, { 31124, 10, -4 }, { -18471, 10, -4 }, { -23666, 10, -4 }, { 60039, 10, -4 }, { 53724, 10, -4 }, { -41274, 10, -4 }, { 79108, 10, -4 }, { 73345, 10, -4 }, { 75943, 10, -4 }, { -65286, 10, -4 }, { -62541, 10, -4 } }, y { { -4497, 10, -4 }, { 3283, 10, -4 }, { 1505, 10, -4 }, { 894, 10, -3 }, { -6184, 10, -4 }, { -2061, 10, -3 }, { -3112, 10, -4 }, { 4592, 10, -4 }, { -24036, 10, -4 }, { -3047, 10, -3 }, { 14283, 10, -4 }, { 5266, 10, -4 }, { -37321, 10, -4 }, { -43756, 10, -4 }, { -47181, 10, -4 }, { 9633, 10, -4 }, { 466, 10, -3 }, { 27893, 10, -4 }, { 12786, 10, -4 }, { 13393, 10, -4 }, { 842, 10, -3 }, { 36577, 10, -4 }, { 16791, 10, -4 }, { 1769, 10, -3 }, { 31459, 10, -4 }, { -4572, 10, -4 }, { 12442, 10, -4 }, { 8031, 10, -4 }, { -5088, 10, -4 }, { -16633, 10, -4 }, { -27933, 10, -4 }, { 2247, 10, -4 }, { -39998, 10, -4 }, { -51436, 10, -4 }, { 10152, 10, -4 }, { 1377, 10, -4 }, { -57526, 10, -4 }, { 31792, 10, -4 }, { 16758, 10, -4 }, { 7886, 10, -4 }, { 47314, 10, -4 }, { 812, 10, -3 }, { 20939, 10, -4 }, { 24522, 10, -4 }, { 13195, 10, -4 }, { 3804, 10, -3 } }, z { { -14841, 10, -4 }, { -576, 10, -4 }, { 6234, 10, -4 }, { -82, 10, -3 }, { 4399, 10, -4 }, { 2213, 10, -4 }, { -2705, 10, -4 }, { 8901, 10, -4 }, { -8712, 10, -4 }, { 11131, 10, -4 }, { 4079, 10, -4 }, { 3442, 10, -4 }, { -10722, 10, -4 }, { 9122, 10, -4 }, { -1803, 10, -4 }, { 13734, 10, -4 }, { -9643, 10, -4 }, { 4872, 10, -4 }, { -2145, 10, -4 }, { 1094, 10, -3 }, { -12436, 10, -4 }, { 348, 10, -4 }, { -5129, 10, -4 }, { -5123, 10, -4 }, { -4759, 10, -4 }, { 15179, 10, -4 }, { -1674, 10, -4 }, { 18678, 10, -4 }, { 10605, 10, -4 }, { -15937, 10, -4 }, { 19669, 10, -4 }, { 16035, 10, -4 }, { -19249, 10, -4 }, { 16061, 10, -4 }, { 23977, 10, -4 }, { -18136, 10, -4 }, { -3372, 10, -4 }, { 8887, 10, -4 }, { 19046, 10, -4 }, { -22663, 10, -4 }, { 804, 10, -4 }, { -4316, 10, -4 }, { -15229, 10, -4 }, { 1813, 10, -4 }, { -9015, 10, -4 }, { -8341, 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 "026B164000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 715392, 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 { 40596, 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 { "10411042 1 17690562305124206891", "105312 117 18412266133683891828", "10937287 8 18338795611538722475", "11763715 3 17397567762089181206", "11796584 16 18341620318058093798", "12107183 9 18262507093110946802", "12166972 35 13038897837841462312", "12293681 160 17917992728911512401", "12549972 3 17031100116214390713", "12788726 201 18045509874138230059", "13150687 139 18271810068839559319", "13757389 114 18336274521386020452", "13911987 19 18411694349500401921", "13955234 65 17905615393932534779", "14400156 350 17830160316837450981", "14790565 3 18338514119171029121", "15131766 46 15142958601963953990", "15198563 99 18197209472522525591", "15463212 79 18411130321419804191", "15927050 60 18411417289349352830", "16120349 189 18260543386143712405", "17539 30 18126279981234993303", "17980427 26 18124023542545308207", "20101258 96 17977391855810394523", "20197701 30 18338518543261637483", "21033648 29 18413385427868431496", "21304303 282 18339628019303581807", "2132832 1 17900822965690373780", "22950370 63 9511165370262377001", "23559900 14 17692520119147664201", "23929065 36 18125985299133276658", "3103668 31 18194108841459091903", "4015057 19 16917075455881228792", "4058900 60 18268718199319479345", "4258327 124 18116166634527946340", "4409770 3 18337673143785814891", "5219985 13 18336265635156836933", "53917941 68 18412256259707136895", "59755656 520 18410004425544087516", "6327066 14 18335981991274447789", "6669772 16 18272377416734470735", "67856867 119 17977658715788850041", "7226269 152 18192987338992104991", "77188 2 17401208270985463323", "7970288 3 9799399023269147789", "9981440 41 18335145241919865905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49368, 10, -2 }, { 1408, 10, -2 }, { 564, 10, -2 }, { 118, 10, -2 }, { 1603, 10, -2 }, { 682, 10, -2 }, { 2, 10, -2 }, { -1933, 10, -2 }, { 189, 10, -2 }, { -915, 10, -2 }, { -1, 10, -1 }, { 79, 10, -2 }, { 27, 10, -2 }, { -12, 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 { 1057809, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2712, 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 { 1, 128, 81, 80, 36, 90, 95, 102, 22, 64, 58, 47, 34, 35, 26, 119, 55, 131, 77, 51, 9, 39, 114, 73, 21, 109, 112, 121, 43, 89, 53, 75, 42, 62, 88, 52, 29, 7, 130, 115, 83, 70, 126, 65, 78, 104, 117, 59, 31, 93, 107, 14, 101, 69, 110, 54, 97, 72, 18, 30, 122, 10, 66, 25, 127, 71, 57, 98, 129, 4, 76, 56, 63, 68, 125, 99, 103, 100, 124, 116, 37, 6, 2, 33, 67, 118, 13, 84, 91, 111, 106, 15, 86, 85, 60, 40, 45, 46, 113, 38, 19, 96, 20, 50, 108, 27, 3, 41, 61, 123, 48, 8, 94, 12, 28, 44, 32, 17, 120, 82, 87, 24, 92, 105, 79, 5, 49, 11, 16, 74, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.15", "11 0.17", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.16", "25 -0.15", "27 0.36", "3 -0.55", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 0.47", "6 -0.14", "7 0.57", "8 0.41", "9 -0.15" } }, { 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 { "8", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 acceptor", "6 12 16 17 19 20 21 rings", "6 4 11 18 22 24 25 rings", "6 6 9 10 13 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }