PC-Compounds ::= { { id { id cid 59242072 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 27, 28, 8, 10, 14, 9, 16, 17, 11, 15, 20, 10, 11, 10, 13, 8, 9, 29, 30, 31, 32, 33, 34, 12, 13, 18, 19, 35, 36, 37, 23, 24, 38, 39, 40, 41, 42, 43, 21, 44, 22, 45, 46, 47, 48, 22, 49, 50, 25, 51, 26, 52, 27, 53, 27, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 55, 56, 57 }, conformers { { x { { 47179, 10, -4 }, { -15473, 10, -4 }, { 27351, 10, -4 }, { -3751, 10, -4 }, { -9595, 10, -4 }, { -31199, 10, -4 }, { 7886, 10, -4 }, { -2517, 10, -4 }, { 22074, 10, -4 }, { -18912, 10, -4 }, { -13258, 10, -4 }, { -25632, 10, -4 }, { -34536, 10, -4 }, { -24891, 10, -4 }, { 923, 10, -3 }, { 38839, 10, -4 }, { 31135, 10, -4 }, { -29228, 10, -4 }, { -47019, 10, -4 }, { -6904, 10, -4 }, { -41768, 10, -4 }, { -50671, 10, -4 }, { 11689, 10, -4 }, { 19526, 10, -4 }, { 24441, 10, -4 }, { 32278, 10, -4 }, { 34736, 10, -4 }, { 48989, 10, -4 }, { 4795, 10, -4 }, { 7864, 10, -4 }, { -3154, 10, -4 }, { 632, 10, -4 }, { 2864, 10, -3 }, { 21534, 10, -4 }, { -27795, 10, -4 }, { -33888, 10, -4 }, { -20615, 10, -4 }, { 35925, 10, -4 }, { 47036, 10, -4 }, { 4263, 10, -3 }, { 22466, 10, -4 }, { 35073, 10, -4 }, { 3877, 10, -3 }, { -22461, 10, -4 }, { -54168, 10, -4 }, { -161, 10, -3 }, { -427, 10, -3 }, { -17557, 10, -4 }, { -44566, 10, -4 }, { -60475, 10, -4 }, { 3819, 10, -4 }, { 18171, 10, -4 }, { 25655, 10, -4 }, { 40272, 10, -4 }, { 59461, 10, -4 }, { 47294, 10, -4 }, { 4288, 10, -3 } }, y { { -24574, 10, -4 }, { 29519, 10, -4 }, { 28764, 10, -4 }, { -14091, 10, -4 }, { 7777, 10, -4 }, { 124, 10, -2 }, { 32741, 10, -4 }, { 34217, 10, -4 }, { 36943, 10, -4 }, { 15874, 10, -4 }, { -5145, 10, -4 }, { -10023, 10, -4 }, { -581, 10, -4 }, { 38988, 10, -4 }, { -16748, 10, -4 }, { 35318, 10, -4 }, { 155, 10, -2 }, { -23571, 10, -4 }, { -5087, 10, -4 }, { -18983, 10, -4 }, { -27797, 10, -4 }, { -18543, 10, -4 }, { -15772, 10, -4 }, { -20352, 10, -4 }, { -184, 10, -2 }, { -2298, 10, -3 }, { -22005, 10, -4 }, { -23391, 10, -4 }, { 39024, 10, -4 }, { 22516, 10, -4 }, { 44789, 10, -4 }, { 29004, 10, -4 }, { 36692, 10, -4 }, { 4745, 10, -3 }, { 36059, 10, -4 }, { 39655, 10, -4 }, { 49052, 10, -4 }, { 44994, 10, -4 }, { 36963, 10, -4 }, { 29291, 10, -4 }, { 10151, 10, -4 }, { 9409, 10, -4 }, { 1597, 10, -3 }, { -31125, 10, -4 }, { 1955, 10, -4 }, { -1308, 10, -3 }, { -29567, 10, -4 }, { -18137, 10, -4 }, { -38261, 10, -4 }, { -21761, 10, -4 }, { -13056, 10, -4 }, { -21119, 10, -4 }, { -17464, 10, -4 }, { -25751, 10, -4 }, { -2578, 10, -3 }, { -13126, 10, -4 }, { -30655, 10, -4 } }, z { { -8829, 10, -4 }, { -1751, 10, -4 }, { 6426, 10, -4 }, { 11143, 10, -4 }, { 4708, 10, -4 }, { -4914, 10, -4 }, { -8386, 10, -4 }, { 2712, 10, -4 }, { -4426, 10, -4 }, { -577, 10, -4 }, { 5626, 10, -4 }, { 1515, 10, -4 }, { -3852, 10, -4 }, { -7361, 10, -4 }, { 6055, 10, -4 }, { 12706, 10, -4 }, { 1519, 10, -4 }, { 2577, 10, -4 }, { -8077, 10, -4 }, { 24627, 10, -4 }, { -1722, 10, -4 }, { -7054, 10, -4 }, { -7641, 10, -4 }, { 1475, 10, -3 }, { -12643, 10, -4 }, { 9749, 10, -4 }, { -3947, 10, -4 }, { -22933, 10, -4 }, { -16854, 10, -4 }, { -12328, 10, -4 }, { 5596, 10, -4 }, { 11832, 10, -4 }, { -13221, 10, -4 }, { -1277, 10, -4 }, { -17511, 10, -4 }, { -1148, 10, -4 }, { -803, 10, -3 }, { 16942, 10, -4 }, { 5618, 10, -4 }, { 21035, 10, -4 }, { -2375, 10, -4 }, { 9731, 10, -4 }, { -6331, 10, -4 }, { 6457, 10, -4 }, { -1229, 10, -3 }, { 32201, 10, -4 }, { 25743, 10, -4 }, { 27082, 10, -4 }, { -972, 10, -4 }, { -10446, 10, -4 }, { -14628, 10, -4 }, { 25491, 10, -4 }, { -2338, 10, -3 }, { 16568, 10, -4 }, { -25059, 10, -4 }, { -26357, 10, -4 }, { -28398, 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 "0387F65800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1201569, 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 { 30479, 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 { "10906281 52 17972326371788167337", "1100329 8 18194114110782518369", "11578080 2 16953618815704656263", "12156800 1 15215792240726136196", "12553582 1 18336826390898915043", "12788726 201 18189900816600378539", "13140716 1 18408605838648925059", "133893 2 18126029240943571570", "13402501 40 18121213444423117200", "1361 2 17836643393866320367", "13761468 95 16887813903818167166", "14790565 3 18123183512379997733", "15403338 16 17027081658496006992", "15876981 60 18192729851523300710", "15961568 22 18409441519041680656", "17818456 19 17325757085890373298", "17909252 39 18343028800214956542", "19591789 44 17182776009903947267", "19930381 70 18193553599953244013", "20028762 73 17260466393257994015", "20101258 96 18265353749525385211", "20642791 35 18335694993523363817", "20775438 99 17834631051807687445", "20905425 154 18411981373020555540", "21033650 10 17903665998324195462", "21344244 246 18052817236842814535", "23557571 272 18127957633809353770", "23559900 14 18341606001766375975", "23566358 2 18263346118987404621", "238918 7 18268698593263323256", "3298306 158 18048313641589142613", "4017518 198 17768537445647904644", "4280585 95 18338789014474327882", "5171179 24 18342459219006148736", "532947 4 18265331896583927491", "57527358 35 15837660778599359680", "57527585 103 17678197072766237785", "59755656 215 18263636436742764284", "6138700 20 18119801658513088552", "6700243 42 17772212837540351134", "70251023 43 18340781385088614035" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54545, 10, -2 }, { 908, 10, -2 }, { 585, 10, -2 }, { 151, 10, -2 }, { 142, 10, -2 }, { 591, 10, -2 }, { -2, 10, -1 }, { -523, 10, -2 }, { 325, 10, -2 }, { -386, 10, -2 }, { 4, 10, -1 }, { -136, 10, -2 }, { -108, 10, -2 }, { 204, 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 { 115511, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 153, 58, 125, 122, 132, 103, 108, 35, 102, 159, 161, 10, 96, 176, 123, 146, 116, 80, 99, 119, 57, 142, 84, 139, 120, 136, 156, 90, 163, 178, 46, 143, 141, 73, 67, 155, 39, 105, 52, 172, 51, 9, 79, 113, 170, 158, 68, 31, 54, 166, 147, 93, 174, 106, 32, 23, 150, 70, 173, 16, 109, 24, 48, 34, 177, 19, 97, 100, 87, 134, 88, 164, 148, 82, 44, 168, 94, 43, 135, 154, 64, 74, 63, 101, 62, 21, 129, 66, 49, 169, 4, 33, 118, 14, 17, 112, 15, 104, 114, 2, 160, 41, 149, 137, 22, 157, 11, 117, 98, 140, 25, 127, 38, 18, 151, 12, 26, 107, 86, 50, 76, 60, 167, 45, 92, 65, 81, 8, 78, 42, 165, 75, 27, 5, 40, 95, 128, 115, 126, 29, 7, 61, 28, 175, 130, 69, 124, 3, 144, 71, 162, 37, 110, 55, 20, 171, 56, 53, 36, 131, 89, 121, 111, 85, 6, 133, 72, 145, 83, 47, 91, 152, 59, 77, 138, 30, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.36", "10 0.72", "11 0.41", "13 0.31", "14 0.37", "15 0.1", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.84", "20 0.37", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 0.28", "3 -0.81", "4 -0.57", "44 0.15", "45 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "8 0.37", "9 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 { 8, 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 { "6", "1 1 acceptor", "1 3 cation", "4 2 5 6 10 cation", "6 12 13 18 19 21 22 rings", "6 15 23 24 25 26 27 rings", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 1 } } }