PC-Compounds ::= { { id { id cid 66622457 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 20, 22, 27, 15, 7, 12, 30, 15, 16, 37, 19, 43, 44, 8, 28, 29, 10, 11, 13, 14, 15, 13, 31, 14, 32, 17, 18, 33, 34, 19, 23, 20, 35, 21, 36, 24, 22, 22, 38, 25, 39, 26, 40, 26, 41, 42, 45, 46, 47 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -72205, 10, -4 }, { -82542, 10, -4 }, { 4076, 10, -3 }, { -27914, 10, -4 }, { 41568, 10, -4 }, { 51238, 10, -4 }, { -21747, 10, -4 }, { -6958, 10, -4 }, { 20705, 10, -4 }, { 968, 10, -4 }, { -1052, 10, -4 }, { -41574, 10, -4 }, { 14798, 10, -4 }, { 12778, 10, -4 }, { 35126, 10, -4 }, { 55337, 10, -4 }, { -502, 10, -2 }, { -46717, 10, -4 }, { 60055, 10, -4 }, { -63968, 10, -4 }, { -60484, 10, -4 }, { -6911, 10, -3 }, { 6422, 10, -3 }, { 73657, 10, -4 }, { 77822, 10, -4 }, { 8254, 10, -3 }, { -87101, 10, -4 }, { -23895, 10, -4 }, { -25844, 10, -4 }, { -21992, 10, -4 }, { -3517, 10, -4 }, { -7101, 10, -4 }, { 20566, 10, -4 }, { 17165, 10, -4 }, { -46645, 10, -4 }, { -401, 10, -2 }, { 3576, 10, -3 }, { -63796, 10, -4 }, { 61434, 10, -4 }, { 77473, 10, -4 }, { 84754, 10, -4 }, { 93131, 10, -4 }, { 54951, 10, -4 }, { 41367, 10, -4 }, { -84694, 10, -4 }, { -83415, 10, -4 }, { -9802, 10, -3 } }, y { { -1368, 10, -3 }, { 8715, 10, -4 }, { -21168, 10, -4 }, { -15, 10, -3 }, { 1037, 10, -4 }, { 27005, 10, -4 }, { -11671, 10, -4 }, { -11495, 10, -4 }, { -11172, 10, -4 }, { -292, 10, -3 }, { -19908, 10, -4 }, { 2065, 10, -4 }, { -2759, 10, -4 }, { -19746, 10, -4 }, { -11006, 10, -4 }, { 4207, 10, -4 }, { -7084, 10, -4 }, { 13446, 10, -4 }, { 1691, 10, -3 }, { -4855, 10, -4 }, { 15677, 10, -4 }, { 6526, 10, -4 }, { -5605, 10, -4 }, { 19801, 10, -4 }, { -2714, 10, -4 }, { 9988, 10, -4 }, { 20556, 10, -4 }, { -11856, 10, -4 }, { -20931, 10, -4 }, { 6745, 10, -4 }, { 3616, 10, -4 }, { -26618, 10, -4 }, { 3795, 10, -4 }, { -26344, 10, -4 }, { -16058, 10, -4 }, { 20653, 10, -4 }, { 8817, 10, -4 }, { 24715, 10, -4 }, { -15683, 10, -4 }, { 29657, 10, -4 }, { -10349, 10, -4 }, { 12237, 10, -4 }, { 3612, 10, -3 }, { 25317, 10, -4 }, { 20441, 10, -4 }, { 29581, 10, -4 }, { 20692, 10, -4 } }, z { { -10547, 10, -4 }, { 1665, 10, -4 }, { 6508, 10, -4 }, { 958, 10, -4 }, { -1037, 10, -4 }, { -7788, 10, -4 }, { -5254, 10, -4 }, { -3334, 10, -4 }, { 264, 10, -4 }, { -10965, 10, -4 }, { 6096, 10, -4 }, { 1132, 10, -4 }, { -9165, 10, -4 }, { 7895, 10, -4 }, { 213, 10, -3 }, { -9, 10, -4 }, { -4906, 10, -4 }, { 7346, 10, -4 }, { -3314, 10, -4 }, { -4728, 10, -4 }, { 7523, 10, -4 }, { 1486, 10, -4 }, { 4392, 10, -4 }, { -2219, 10, -4 }, { 549, 10, -3 }, { 2185, 10, -4 }, { 8195, 10, -4 }, { -16018, 10, -4 }, { -102, 10, -3 }, { 5468, 10, -4 }, { -18402, 10, -4 }, { 12138, 10, -4 }, { -15623, 10, -4 }, { 15336, 10, -4 }, { -9876, 10, -4 }, { 12087, 10, -4 }, { -3923, 10, -4 }, { 12521, 10, -4 }, { 7089, 10, -4 }, { -4761, 10, -4 }, { 8903, 10, -4 }, { 3036, 10, -4 }, { -1014, 10, -3 }, { -8985, 10, -4 }, { 1888, 10, -3 }, { 3202, 10, -4 }, { 7383, 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 "03F893F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102821, 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 { 50749, 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 { "10 15 17676207969941899539", "10411042 1 17903351504314523210", "106641 1 18113622296439255243", "10670039 82 15841559548089020987", "10693767 8 11095891436695519036", "11315181 36 18410853266671426775", "11456790 92 18260542325982849792", "11524674 6 14923946764726011105", "11578821 258 18339079273467118393", "11991303 11 15984813878558196909", "12236239 1 18411697661062287327", "12539765 74 18273503359696488046", "12925494 130 18119248604755115464", "13248334 5 18123754153734129742", "13540713 5 16300660774391424406", "14251764 18 18410008853523494158", "14394314 77 18409169883941118221", "14849402 71 18409449227859611109", "15183329 4 16343708733472008266", "15301273 46 15574706981111889154", "15419008 145 18115858626002884104", "15461852 350 17989204884755205255", "15690457 1 7853572400761778960", "15706992 2 18410586092743581352", "1577012 14 18342171146885870511", "15840311 113 18335707122141502676", "16120349 18 18334572451500010717", "16989713 51 16844715573961834103", "1768 124 10881392132790976416", "1818759 1 10665230328202020833", "19301679 30 12685631314984567018", "2026 5 8862673390525445505", "20281389 69 18186799171475308836", "20505436 4 18342733001544172943", "20812841 46 18041277682759020258", "21150785 3 16056881355695497854", "21267235 1 10303809891606743567", "21585482 111 18262236595375059325", "21591340 7 18409165537153776109", "21792961 116 15698006231887953902", "22224240 67 17748825219757110778", "22956985 138 12325890862994899336", "23576562 1 15338251564035732289", "24771293 8 18260548943567071197", "249057 3 15338831001751086180", "2838139 119 18130785693838411236", "306946 40 17095512965329846029", "3178227 256 16153712020375066670", "33532 11 9367348128183411764", "335352 9 18334859433853987566", "3711267 37 17989497320314746265", "397830 11 15864649391030410952", "4073 2 18335143110994497435", "4325135 7 18343301457370561721", "4339292 15 14346085261449320857", "5104073 3 17750227184004861554", "54039377 194 9367344842754931241", "5758199 1 18333732407663659771", "5911458 16 18342461434608081921", "5937810 71 16630536090259323753", "59682541 35 17676493852135343865", "9953998 17 17530970194260065163" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52169, 10, -2 }, { 288, 10, -1 }, { 224, 10, -2 }, { 91, 10, -2 }, { 1135, 10, -2 }, { 53, 10, -2 }, { 5, 10, -2 }, { 1748, 10, -2 }, { -296, 10, -2 }, { -1, 10, 0 }, { -2, 10, -1 }, { 32, 10, -2 }, { -4, 10, -2 }, { -239, 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 { 1130119, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2856, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 124, 144, 116, 132, 160, 100, 211, 57, 134, 95, 141, 155, 64, 41, 181, 186, 89, 79, 188, 131, 198, 182, 114, 195, 152, 77, 162, 8, 98, 94, 14, 187, 58, 36, 218, 65, 110, 140, 125, 178, 176, 126, 78, 145, 193, 171, 51, 72, 111, 23, 105, 200, 190, 149, 148, 19, 172, 138, 170, 46, 212, 9, 161, 93, 35, 216, 32, 74, 150, 90, 196, 175, 73, 158, 86, 192, 146, 215, 156, 40, 81, 210, 62, 135, 16, 209, 208, 6, 157, 12, 113, 119, 5, 17, 143, 217, 197, 3, 56, 185, 205, 13, 183, 24, 115, 206, 107, 47, 167, 33, 202, 201, 133, 68, 180, 97, 11, 80, 204, 117, 48, 49, 99, 153, 55, 61, 10, 103, 173, 92, 166, 164, 137, 30, 136, 118, 159, 85, 129, 127, 66, 109, 203, 122, 27, 43, 50, 184, 123, 69, 189, 177, 63, 104, 75, 71, 88, 45, 31, 53, 214, 120, 84, 34, 128, 163, 22, 121, 207, 130, 139, 2, 29, 91, 59, 82, 169, 165, 213, 147, 4, 7, 44, 67, 52, 101, 20, 219, 38, 60, 108, 26, 154, 37, 54, 83, 112, 168, 106, 142, 70, 179, 87, 191, 28, 21, 199, 76, 25, 194, 151, 18, 39, 102, 42, 96, 174, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.1", "13 -0.15", "14 -0.15", "15 0.54", "16 0.12", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.36", "20 0.19", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.28", "3 -0.57", "30 0.4", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "38 0.15", "39 0.15", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.4", "44 0.4", "5 -0.55", "6 -0.9", "7 0.51", "8 -0.14", "9 0.09" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "1 6 cation", "1 6 donor", "6 12 17 18 20 21 22 rings", "6 16 19 23 24 25 26 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 27, 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 } } }