PC-Compound ::= { id { id cid 4276005 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 14, 25, 14, 7, 8, 11, 16, 17, 39, 13, 26, 9, 10, 14, 29, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 12, 13, 38, 15, 16, 18, 17, 20, 19, 21, 23, 40, 41, 42, 43, 22, 44, 24, 45, 24, 46, 27, 48, 47, 28, 49, 50, 27, 51, 52, 53, 54, 55 }, order { single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 38, parity any, 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 }, conformers { { x { { -52417, 10, -4 }, { -41, 10, -1 }, { -5715, 10, -4 }, { 30075, 10, -4 }, { 11317, 10, -4 }, { -31814, 10, -4 }, { -16947, 10, -4 }, { -1043, 10, -3 }, { -26905, 10, -4 }, { -2022, 10, -3 }, { 408, 10, -3 }, { 15676, 10, -4 }, { 10133, 10, -4 }, { -42053, 10, -4 }, { 24527, 10, -4 }, { 19101, 10, -4 }, { 33609, 10, -4 }, { 13864, 10, -4 }, { 13277, 10, -4 }, { 25909, 10, -4 }, { 44045, 10, -4 }, { 36302, 10, -4 }, { 19374, 10, -4 }, { 45219, 10, -4 }, { -62957, 10, -4 }, { 16712, 10, -4 }, { 2086, 10, -3 }, { -73622, 10, -4 }, { -36913, 10, -4 }, { -22134, 10, -4 }, { -13697, 10, -4 }, { -2242, 10, -4 }, { -15129, 10, -4 }, { -21912, 10, -4 }, { -35175, 10, -4 }, { -23886, 10, -4 }, { -14719, 10, -4 }, { -934, 10, -4 }, { 34919, 10, -4 }, { 12667, 10, -4 }, { 282, 10, -3 }, { 13636, 10, -4 }, { 18641, 10, -4 }, { 18876, 10, -4 }, { 50987, 10, -4 }, { 3733, 10, -3 }, { 53196, 10, -4 }, { 22508, 10, -4 }, { -58942, 10, -4 }, { -67259, 10, -4 }, { 17658, 10, -4 }, { 25132, 10, -4 }, { -81851, 10, -4 }, { -77607, 10, -4 }, { -69421, 10, -4 } }, y { { -1821, 10, -4 }, { -17012, 10, -4 }, { -314, 10, -4 }, { -19544, 10, -4 }, { 20907, 10, -4 }, { -9651, 10, -4 }, { 9091, 10, -4 }, { -13752, 10, -4 }, { 4676, 10, -4 }, { -1919, 10, -3 }, { 4436, 10, -4 }, { -5168, 10, -4 }, { 17993, 10, -4 }, { -10129, 10, -4 }, { -8391, 10, -4 }, { -11983, 10, -4 }, { -1755, 10, -3 }, { 26089, 10, -4 }, { -12295, 10, -4 }, { -4563, 10, -4 }, { -23096, 10, -4 }, { -10029, 10, -4 }, { 38435, 10, -4 }, { -19151, 10, -4 }, { -1299, 10, -4 }, { 3299, 10, -3 }, { 42028, 10, -4 }, { 8291, 10, -4 }, { -13124, 10, -4 }, { 9991, 10, -4 }, { 19172, 10, -4 }, { -21016, 10, -4 }, { -13733, 10, -4 }, { 525, 10, -3 }, { 11854, 10, -4 }, { -29027, 10, -4 }, { -20839, 10, -4 }, { 5224, 10, -4 }, { -25712, 10, -4 }, { 2318, 10, -3 }, { -15512, 10, -4 }, { -2346, 10, -4 }, { -19188, 10, -4 }, { 1975, 10, -4 }, { -30204, 10, -4 }, { -723, 10, -3 }, { -23299, 10, -4 }, { 45243, 10, -4 }, { 2164, 10, -4 }, { -11298, 10, -4 }, { 35306, 10, -4 }, { 51598, 10, -4 }, { 8939, 10, -4 }, { 5056, 10, -4 }, { 18295, 10, -4 } }, z { { 4366, 10, -4 }, { -8769, 10, -4 }, { 2546, 10, -4 }, { -16415, 10, -4 }, { 8982, 10, -4 }, { 12259, 10, -4 }, { 3538, 10, -4 }, { -1037, 10, -4 }, { 14296, 10, -4 }, { 9411, 10, -4 }, { -7228, 10, -4 }, { -8325, 10, -4 }, { -4048, 10, -4 }, { 1292, 10, -4 }, { 2093, 10, -4 }, { -19555, 10, -4 }, { -326, 10, -3 }, { -14494, 10, -4 }, { -33111, 10, -4 }, { 15582, 10, -4 }, { 4234, 10, -4 }, { 23199, 10, -4 }, { -11246, 10, -4 }, { 17591, 10, -4 }, { -5301, 10, -4 }, { 11753, 10, -4 }, { 2104, 10, -4 }, { -457, 10, -4 }, { 21341, 10, -4 }, { -6102, 10, -4 }, { 6294, 10, -4 }, { -1411, 10, -4 }, { -10955, 10, -4 }, { 24067, 10, -4 }, { 14717, 10, -4 }, { 6234, 10, -4 }, { 18775, 10, -4 }, { -1699, 10, -3 }, { -22792, 10, -4 }, { -24867, 10, -4 }, { -3272, 10, -3 }, { -37666, 10, -4 }, { -39714, 10, -4 }, { 20583, 10, -4 }, { -121, 10, -4 }, { 3365, 10, -3 }, { 237, 10, -2 }, { -19103, 10, -4 }, { -1489, 10, -3 }, { -6556, 10, -4 }, { 22311, 10, -4 }, { 4869, 10, -4 }, { -7631, 10, -4 }, { 9215, 10, -4 }, { 1022, 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 "00413F2500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 574877, 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 { 45764, 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 { "10369192 42 11383818390234054130", "10764073 3 17097751707957699872", "11405975 8 18334576880497581299", "11578080 2 17313651707823581388", "12160290 23 17469631523626383828", "12166972 35 18341611495451138417", "12549972 3 17604726580654204289", "12553582 1 18190765066614037842", "12788726 201 17970076543643883522", "13083527 12 18270388507510059111", "133893 2 18190762979376119488", "13782708 43 18115036303196055827", "14466204 15 18190737532116493985", "15163728 17 17027428111769519437", "15420108 30 17912631695161696748", "17349148 13 18060419123219920379", "17980427 23 17987497351317321622", "1813 80 18411141290513077026", "18222031 100 18271814479823907630", "18681886 176 17774452714519053452", "20369508 70 18260834803895443843", "20600515 1 18338522924207284016", "20642791 13 17986960647840624169", "20715895 44 18272647914654993171", "21033648 29 17559941139539499307", "21223535 225 18123451797665202077", "21304303 172 18198065776641179304", "2132832 1 18272375243955831089", "221357 26 14273738426184933335", "22149856 69 16844746343340189095", "22393880 68 17842008963745126581", "23419403 2 18196062543912624944", "23559900 14 18130235933824430063", "3004659 81 18272375295679339983", "3380486 77 18335994068516496098", "3411729 13 18337388374284273720", "345986 75 17388238066720057594", "3886686 26 16532545148348915386", "394222 165 17982453994771035392", "5104073 3 18337118968755982971", "57359948 33 12535357749517891043", "57527293 21 18126815336529992498", "5895379 119 17916325865057447009", "59755656 215 18335706103939588260", "6442390 28 16900756216523839200", "67856867 119 18271522125948022849", "81228 2 17837225770331699004", "8509985 295 18260266326403599603", "9841814 1 18336557070114662530", "9981440 41 17761210316363997369" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 1092, 10, -2 }, { 391, 10, -2 }, { 211, 10, -2 }, { 2384, 10, -2 }, { 551, 10, -2 }, { 102, 10, -2 }, { -467, 10, -2 }, { -202, 10, -2 }, { -488, 10, -2 }, { 8, 10, -2 }, { -22, 10, -1 }, { -79, 10, -2 }, { -39, 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 { 1193293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, 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, 151, 220, 180, 37, 213, 209, 139, 191, 144, 51, 133, 216, 210, 153, 129, 89, 203, 223, 161, 77, 118, 193, 156, 127, 162, 225, 74, 201, 207, 154, 107, 147, 190, 95, 171, 56, 163, 222, 71, 78, 86, 199, 114, 126, 33, 183, 100, 47, 49, 99, 159, 149, 110, 8, 214, 178, 221, 108, 204, 134, 106, 164, 41, 102, 31, 32, 58, 176, 59, 170, 157, 45, 76, 116, 187, 211, 195, 145, 68, 40, 155, 105, 194, 215, 197, 83, 84, 174, 217, 103, 22, 206, 112, 36, 48, 122, 185, 42, 11, 186, 143, 54, 93, 50, 73, 158, 72, 200, 96, 208, 109, 219, 227, 10, 98, 228, 148, 18, 85, 172, 67, 43, 142, 87, 188, 205, 90, 130, 113, 27, 65, 101, 196, 79, 111, 66, 61, 13, 202, 137, 135, 166, 175, 70, 182, 57, 141, 132, 91, 64, 52, 146, 17, 44, 138, 14, 60, 20, 125, 160, 189, 152, 115, 136, 184, 226, 63, 39, 3, 28, 117, 97, 198, 29, 104, 181, 167, 169, 121, 224, 140, 55, 150, 75, 21, 192, 94, 69, 81, 88, 35, 62, 179, 15, 53, 24, 177, 16, 165, 128, 173, 38, 26, 82, 46, 218, 30, 80, 92, 2, 19, 12, 123, 120, 23, 119, 6, 124, 4, 34, 168, 212, 131, 9, 25, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.43", "11 0.59", "12 -0.18", "13 0.17", "14 0.66", "16 -0.33", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "26 0.16", "27 -0.15", "3 -0.81", "39 0.27", "4 0.03", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "51 0.15", "52 0.15", "6 0.06", "7 0.27", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 4 12 15 16 17 rings", "6 15 17 20 21 22 24 rings", "6 3 6 7 8 9 10 rings", "6 5 13 18 23 26 27 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }