PC-Compounds ::= { { id { id cid 40430697 }, 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, 59, 60, 61, 62 }, element { o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 21, 14, 49, 27, 32, 27, 6, 7, 8, 11, 12, 34, 9, 35, 36, 10, 37, 38, 10, 39, 40, 41, 42, 13, 14, 19, 20, 15, 18, 16, 17, 17, 22, 23, 21, 27, 24, 43, 25, 44, 28, 29, 45, 30, 46, 26, 47, 26, 48, 31, 50, 51, 52, 30, 53, 54, 55, 56, 57, 33, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 12, bottom 11, below 34, parity counterclockwise, 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, 59, 60, 61, 62 }, conformers { { x { { 33117, 10, -4 }, { -1276, 10, -4 }, { -1441, 10, -4 }, { -7218, 10, -4 }, { -15284, 10, -4 }, { -1121, 10, -3 }, { -28894, 10, -4 }, { -6884, 10, -4 }, { -29512, 10, -4 }, { -15042, 10, -4 }, { 3295, 10, -4 }, { -2035, 10, -3 }, { 12487, 10, -4 }, { 782, 10, -3 }, { 2581, 10, -3 }, { 21304, 10, -4 }, { 30689, 10, -4 }, { 11788, 10, -4 }, { -23658, 10, -4 }, { -25347, 10, -4 }, { 24545, 10, -4 }, { 25906, 10, -4 }, { 44249, 10, -4 }, { -31964, 10, -4 }, { -33654, 10, -4 }, { -36964, 10, -4 }, { 381, 10, -4 }, { 30466, 10, -4 }, { 39388, 10, -4 }, { 48514, 10, -4 }, { -45842, 10, -4 }, { -12533, 10, -4 }, { -12689, 10, -4 }, { -1302, 10, -3 }, { -30592, 10, -4 }, { -36715, 10, -4 }, { 2917, 10, -4 }, { -5437, 10, -4 }, { -35836, 10, -4 }, { -33586, 10, -4 }, { -12083, 10, -4 }, { -13694, 10, -4 }, { -19821, 10, -4 }, { -23773, 10, -4 }, { 19358, 10, -4 }, { 51465, 10, -4 }, { -34478, 10, -4 }, { -37644, 10, -4 }, { 125, 10, -3 }, { 29216, 10, -4 }, { 41168, 10, -4 }, { 25691, 10, -4 }, { 42789, 10, -4 }, { 58966, 10, -4 }, { -563, 10, -2 }, { -44732, 10, -4 }, { -43367, 10, -4 }, { -21834, 10, -4 }, { -11505, 10, -4 }, { -333, 10, -3 }, { -13574, 10, -4 }, { -21036, 10, -4 } }, y { { 11079, 10, -4 }, { -23449, 10, -4 }, { 35423, 10, -4 }, { 26259, 10, -4 }, { 2494, 10, -4 }, { 46, 10, -3 }, { 7735, 10, -4 }, { 12266, 10, -4 }, { 12648, 10, -4 }, { 15594, 10, -4 }, { -3072, 10, -4 }, { -9481, 10, -4 }, { 5463, 10, -4 }, { -15248, 10, -4 }, { 1525, 10, -4 }, { -19105, 10, -4 }, { -10621, 10, -4 }, { 18131, 10, -4 }, { -7463, 10, -4 }, { -20571, 10, -4 }, { 21064, 10, -4 }, { -3126, 10, -3 }, { -14229, 10, -4 }, { -16537, 10, -4 }, { -29646, 10, -4 }, { -27628, 10, -4 }, { 26603, 10, -4 }, { 32477, 10, -4 }, { -3484, 10, -3 }, { -26364, 10, -4 }, { -37331, 10, -4 }, { 44439, 10, -4 }, { 53183, 10, -4 }, { 9939, 10, -4 }, { 16206, 10, -4 }, { 297, 10, -4 }, { 8311, 10, -4 }, { 21398, 10, -4 }, { 21536, 10, -4 }, { 4899, 10, -4 }, { 9243, 10, -4 }, { 26031, 10, -4 }, { 1106, 10, -4 }, { -22189, 10, -4 }, { -38223, 10, -4 }, { -7724, 10, -4 }, { -14853, 10, -4 }, { -38145, 10, -4 }, { -32735, 10, -4 }, { 31257, 10, -4 }, { 33368, 10, -4 }, { 41868, 10, -4 }, { -44272, 10, -4 }, { -29233, 10, -4 }, { -34262, 10, -4 }, { -47415, 10, -4 }, { -37942, 10, -4 }, { 38684, 10, -4 }, { 50658, 10, -4 }, { 588, 10, -2 }, { 47064, 10, -4 }, { 6024, 10, -3 } }, z { { 11555, 10, -4 }, { -13486, 10, -4 }, { 2261, 10, -4 }, { 22573, 10, -4 }, { -17076, 10, -4 }, { -3252, 10, -4 }, { -18172, 10, -4 }, { -23993, 10, -4 }, { -3256, 10, -3 }, { -36396, 10, -4 }, { -2026, 10, -4 }, { 395, 10, -3 }, { 431, 10, -3 }, { -7344, 10, -4 }, { 509, 10, -3 }, { -6488, 10, -4 }, { -14, 10, -3 }, { 10689, 10, -4 }, { 1735, 10, -3 }, { -2875, 10, -4 }, { 14892, 10, -4 }, { -11779, 10, -4 }, { 858, 10, -4 }, { 23924, 10, -4 }, { 37, 10, -2 }, { 17099, 10, -4 }, { 12661, 10, -4 }, { 22039, 10, -4 }, { -10782, 10, -4 }, { -4494, 10, -4 }, { 24134, 10, -4 }, { 3069, 10, -4 }, { -9286, 10, -4 }, { 1844, 10, -4 }, { -11394, 10, -4 }, { -16411, 10, -4 }, { -26844, 10, -4 }, { -18151, 10, -4 }, { -33499, 10, -4 }, { -3916, 10, -3 }, { -4483, 10, -3 }, { -39413, 10, -4 }, { 22811, 10, -4 }, { -1349, 10, -3 }, { -1694, 10, -3 }, { 5726, 10, -4 }, { 34362, 10, -4 }, { -1773, 10, -4 }, { -1226, 10, -3 }, { 32842, 10, -4 }, { 19919, 10, -4 }, { 19073, 10, -4 }, { -14969, 10, -4 }, { -3781, 10, -4 }, { 2313, 10, -3 }, { 20007, 10, -4 }, { 34786, 10, -4 }, { 3677, 10, -4 }, { 12028, 10, -4 }, { -10153, 10, -4 }, { -18325, 10, -4 }, { -8976, 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 "0268EC6900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 948323, 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 { 45795, 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 { "10165383 225 17907875242383238828", "10190108 129 17981640300448191824", "10675989 125 16755497510838402480", "11421498 54 16963854328519622873", "11445158 3 17686893234431649196", "11578080 2 18334303071225331653", "11582403 64 16461557735105425261", "12156800 1 17193256214889008693", "12553582 1 18059859433484657158", "12714826 92 18115035103813431254", "13140716 1 18272382948567445283", "13911987 19 17981304992573425644", "14400156 96 18124331651616086411", "14790565 3 17694509543377838776", "14955137 171 17832714839295621904", "15324884 4 18191564510673114012", "17974551 9 18129126509475498051", "19319366 153 17040632791221107869", "20739085 24 18125730238384823576", "22440779 20 17972353687400114978", "23419403 2 18410291414989930118", "25222932 49 16767627847160546859", "3380486 145 18197478805072782566", "4409770 3 17905627513549567722", "44802255 64 16817466067536245814", "469060 322 17548665905442050287", "484985 159 17904216840364025674", "563151 74 17916015944712314353", "57527585 103 18265327305305982512", "59755656 520 17469052063939996310", "70251023 43 17772723049088450364", "9658208 31 17896581926536355727" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65067, 10, -2 }, { 729, 10, -2 }, { 615, 10, -2 }, { 294, 10, -2 }, { 323, 10, -2 }, { 474, 10, -2 }, { -144, 10, -2 }, { -86, 10, -1 }, { 175, 10, -2 }, { -183, 10, -2 }, { 137, 10, -2 }, { -277, 10, -2 }, { 127, 10, -2 }, { 547, 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 { 1441804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3524, 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, 6, 13, 3, 12, 9, 10, 2, 5, 8, 11, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.28", "11 -0.14", "12 -0.14", "14 0.08", "15 0.14", "18 -0.09", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.04", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.14", "27 0.81", "28 0.18", "29 -0.15", "3 -0.43", "30 -0.15", "31 0.14", "32 0.28", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.81", "53 0.15", "54 0.15", "6 0.56", "7 0.27", "8 0.27" } }, { 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 { "9", "1 1 acceptor", "1 2 donor", "1 4 acceptor", "1 5 cation", "5 1 13 15 18 21 rings", "5 5 7 8 9 10 rings", "6 11 13 14 15 16 17 rings", "6 12 19 20 24 25 26 rings", "6 16 17 22 23 29 30 rings" } } }, count { heavy-atom 33, 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 } } }