PC-Compounds ::= { { id { id cid 35715281 }, 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 }, element { s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 30 }, aid2 { 20, 25, 12, 19, 21, 26, 29, 30, 29, 13, 14, 39, 40, 15, 16, 19, 19, 20, 47, 12, 13, 15, 17, 12, 14, 16, 18, 31, 32, 33, 34, 35, 36, 37, 38, 41, 42, 43, 44, 45, 46, 24, 23, 27, 28, 23, 24, 25, 48, 49, 29, 26, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 12, top 15, bottom 13, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 14, bottom 16, below 18, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 18562, 10, -4 }, { -61982, 10, -4 }, { -8402, 10, -4 }, { 58452, 10, -4 }, { 901, 10, -3 }, { 28983, 10, -4 }, { -37112, 10, -4 }, { -24179, 10, -4 }, { -1116, 10, -4 }, { -41138, 10, -4 }, { -48108, 10, -4 }, { -51679, 10, -4 }, { -40115, 10, -4 }, { -46841, 10, -4 }, { -27902, 10, -4 }, { -34941, 10, -4 }, { -45204, 10, -4 }, { -59042, 10, -4 }, { -10892, 10, -4 }, { 12916, 10, -4 }, { 60229, 10, -4 }, { 35953, 10, -4 }, { 49405, 10, -4 }, { 23249, 10, -4 }, { 34741, 10, -4 }, { 4617, 10, -3 }, { 74049, 10, -4 }, { 60224, 10, -4 }, { 21046, 10, -4 }, { 5666, 10, -4 }, { -4951, 10, -3 }, { -32047, 10, -4 }, { -43162, 10, -4 }, { -56369, 10, -4 }, { -20174, 10, -4 }, { -28609, 10, -4 }, { -36603, 10, -4 }, { -31556, 10, -4 }, { -36909, 10, -4 }, { -27604, 10, -4 }, { -37646, 10, -4 }, { -46449, 10, -4 }, { -54735, 10, -4 }, { -56461, 10, -4 }, { -68666, 10, -4 }, { -60536, 10, -4 }, { -3711, 10, -4 }, { 49332, 10, -4 }, { 51699, 10, -4 }, { 45345, 10, -4 }, { 46698, 10, -4 }, { 81909, 10, -4 }, { 74708, 10, -4 }, { 76268, 10, -4 }, { 67328, 10, -4 }, { 62945, 10, -4 }, { 50436, 10, -4 }, { -4181, 10, -4 }, { 1299, 10, -3 }, { 5208, 10, -4 } }, y { { 18725, 10, -4 }, { -5305, 10, -4 }, { 22821, 10, -4 }, { 16067, 10, -4 }, { -24368, 10, -4 }, { -29066, 10, -4 }, { 4286, 10, -4 }, { 5871, 10, -4 }, { 789, 10, -4 }, { -11715, 10, -4 }, { 12667, 10, -4 }, { -1874, 10, -4 }, { -9951, 10, -4 }, { 14189, 10, -4 }, { -8422, 10, -4 }, { 15543, 10, -4 }, { -26171, 10, -4 }, { 22136, 10, -4 }, { 10741, 10, -4 }, { 2562, 10, -4 }, { 3313, 10, -4 }, { -179, 10, -4 }, { -6654, 10, -4 }, { -6563, 10, -4 }, { 13547, 10, -4 }, { 23004, 10, -4 }, { -1741, 10, -4 }, { 4832, 10, -4 }, { -20797, 10, -4 }, { -38288, 10, -4 }, { -12463, 10, -4 }, { -15982, 10, -4 }, { 24105, 10, -4 }, { 12344, 10, -4 }, { -14731, 10, -4 }, { -11, 10, -1 }, { 15117, 10, -4 }, { 25717, 10, -4 }, { 5223, 10, -4 }, { 6666, 10, -4 }, { -33255, 10, -4 }, { -27724, 10, -4 }, { -2874, 10, -3 }, { 32591, 10, -4 }, { 20057, 10, -4 }, { 21062, 10, -4 }, { -8928, 10, -4 }, { -156, 10, -2 }, { -9872, 10, -4 }, { 31185, 10, -4 }, { 27364, 10, -4 }, { 523, 10, -3 }, { -2402, 10, -4 }, { -116, 10, -2 }, { 12574, 10, -4 }, { -4564, 10, -4 }, { 7848, 10, -4 }, { -39394, 10, -4 }, { -43883, 10, -4 }, { -42103, 10, -4 } }, z { { -2334, 10, -4 }, { -9007, 10, -4 }, { -3992, 10, -4 }, { -3185, 10, -4 }, { 2173, 10, -4 }, { -8263, 10, -4 }, { 2044, 10, -3 }, { -521, 10, -3 }, { -4034, 10, -4 }, { 1658, 10, -4 }, { -409, 10, -4 }, { -3285, 10, -4 }, { 16917, 10, -4 }, { 14847, 10, -4 }, { -5613, 10, -4 }, { -7887, 10, -4 }, { -1454, 10, -4 }, { -5504, 10, -4 }, { -429, 10, -3 }, { -3168, 10, -4 }, { 3363, 10, -4 }, { -1917, 10, -4 }, { -1531, 10, -4 }, { -2854, 10, -4 }, { -1618, 10, -4 }, { -362, 10, -4 }, { -999, 10, -4 }, { 18659, 10, -4 }, { -3387, 10, -4 }, { 2245, 10, -4 }, { 21976, 10, -4 }, { 2121, 10, -3 }, { 1768, 10, -3 }, { 19942, 10, -4 }, { -1202, 10, -4 }, { -16255, 10, -4 }, { -18735, 10, -4 }, { -5635, 10, -4 }, { 30689, 10, -4 }, { 17318, 10, -4 }, { 2114, 10, -4 }, { -12233, 10, -4 }, { 3311, 10, -4 }, { -349, 10, -3 }, { -685, 10, -4 }, { -16309, 10, -4 }, { -506, 10, -3 }, { 4802, 10, -4 }, { -11777, 10, -4 }, { -7589, 10, -4 }, { 9667, 10, -4 }, { 2132, 10, -4 }, { -11922, 10, -4 }, { 3214, 10, -4 }, { 21772, 10, -4 }, { 23586, 10, -4 }, { 22522, 10, -4 }, { 6862, 10, -4 }, { 8137, 10, -4 }, { -7997, 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 "0220F8D100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 949369, 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 { 62662, 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 { "10835480 77 18336821979846183045", "10864689 126 18194408796899043638", "10906281 52 18187664499985169428", "11135926 11 18335412427039384967", "11315181 36 18059856177709477689", "11421498 54 17274827900501448578", "11488393 25 17985842436500995006", "11578080 2 16735213917100569502", "11719270 70 18411411800696932166", "12107183 9 17623580744043654737", "12236239 1 17704354342474120764", "12422481 6 18334289860412227070", "12516196 113 18131347518494739241", "12596602 18 17346598564816835219", "13402501 40 18335139816748396874", "13583140 156 18202280334134333373", "13631057 29 18129376159214218231", "13692114 37 18129084796795777718", "14790565 3 18337959003559884668", "14849402 71 18128537249048942640", "15183329 4 17967809453419362600", "15361156 5 17967824859245695821", "15788980 27 17748826336427372020", "17093844 174 18334572451838049481", "17844677 252 18408890650182994852", "17913733 40 18272366456367814250", "17980427 23 17313393360776020823", "18681886 176 18335978766160014752", "18927931 339 17748830717684222101", "20028762 73 18343300401157130862", "20511986 3 18059000710296673205", "21033648 144 18337104558855744727", "21033648 29 18339912818616641024", "21197605 99 18268151031708497854", "21236236 1 18410575132108536551", "21623969 137 18335991916869366050", "23522609 53 18044122161868711732", "23559900 14 18411129260600331417", "32027 91 18053386491792740094", "335352 9 18410856573764310710", "338550 245 18334860571265830374", "350125 39 18408884032239284740", "3633792 109 18339635639171299965", "3680242 22 18335416829887259042", "38695281 34 18131632283717170574", "392239 28 18411706490966123056", "4073 2 18040720307039983978", "4093350 32 17274548615720604031", "4340502 62 18342172259440285558", "4403749 210 18337098081670703656", "474229 33 18409166640749705766", "5104073 3 18336270037745982155", "59755656 215 18410577258660517990", "9995097 60 18409728435119586748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57695, 10, -2 }, { 1733, 10, -2 }, { 309, 10, -2 }, { 115, 10, -2 }, { 783, 10, -2 }, { 227, 10, -2 }, { -67, 10, -2 }, { -435, 10, -2 }, { -193, 10, -2 }, { -5, 10, -1 }, { 31, 10, -2 }, { -68, 10, -2 }, { -1, 10, -1 }, { 4, 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 { 1223156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 326, 10, 0 } } } } }, 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 { 2, 135, 123, 25, 84, 90, 142, 39, 93, 68, 67, 109, 138, 15, 75, 119, 34, 107, 108, 139, 82, 86, 106, 113, 114, 88, 94, 115, 59, 143, 98, 10, 89, 116, 74, 72, 79, 112, 87, 136, 73, 126, 95, 36, 63, 117, 51, 102, 133, 92, 57, 129, 128, 20, 62, 50, 100, 38, 48, 12, 118, 58, 27, 37, 29, 91, 125, 55, 66, 69, 127, 21, 78, 132, 120, 26, 22, 103, 99, 65, 140, 83, 121, 45, 24, 96, 141, 77, 85, 28, 71, 13, 47, 64, 124, 4, 60, 104, 130, 49, 35, 42, 11, 46, 5, 122, 137, 97, 105, 110, 131, 76, 101, 1, 30, 7, 33, 31, 44, 43, 53, 16, 111, 41, 56, 40, 23, 17, 19, 6, 8, 3, 70, 18, 54, 81, 9, 134, 80, 14, 61, 32, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.08", "10 0.06", "11 0.06", "12 0.45", "13 0.5", "14 0.5", "15 0.3", "16 0.3", "19 0.69", "2 -0.57", "20 0.1", "21 0.28", "22 -0.18", "23 0.18", "24 -0.09", "25 -0.14", "26 0.46", "29 0.81", "3 -0.57", "30 0.28", "39 0.45", "4 -0.56", "40 0.45", "47 0.37", "5 -0.43", "6 -0.57", "7 -0.91", "8 -0.66", "9 -0.49" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 9 donor", "3 21 27 28 hydrophobe", "5 1 20 22 24 25 rings", "6 4 21 22 23 25 26 rings", "6 7 10 11 12 13 14 rings", "6 8 10 11 12 15 16 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }