PC-Compounds ::= { { id { id cid 69230030 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 18, 27, 19, 28, 9, 15, 10, 17, 21, 24, 7, 8, 11, 9, 13, 15, 17, 16, 11, 12, 29, 14, 21, 18, 30, 20, 22, 32, 19, 31, 33, 19, 23, 24, 34, 25, 35, 26, 36, 37, 26, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { -38715, 10, -4 }, { -59757, 10, -4 }, { -30165, 10, -4 }, { 17598, 10, -4 }, { 43471, 10, -4 }, { -7771, 10, -4 }, { -20858, 10, -4 }, { -639, 10, -3 }, { -317, 10, -2 }, { 16197, 10, -4 }, { 4075, 10, -4 }, { 28457, 10, -4 }, { -23608, 10, -4 }, { 36658, 10, -4 }, { -17775, 10, -4 }, { -44521, 10, -4 }, { 6279, 10, -4 }, { -3654, 10, -3 }, { -47025, 10, -4 }, { 48443, 10, -4 }, { 32275, 10, -4 }, { 33489, 10, -4 }, { 56809, 10, -4 }, { 5126, 10, -3 }, { 41876, 10, -4 }, { 5351, 10, -3 }, { -37931, 10, -4 }, { -67642, 10, -4 }, { 3903, 10, -4 }, { -15617, 10, -4 }, { -52875, 10, -4 }, { -17297, 10, -4 }, { 7702, 10, -4 }, { 26296, 10, -4 }, { 24534, 10, -4 }, { 6593, 10, -3 }, { 60175, 10, -4 }, { 39325, 10, -4 }, { 60019, 10, -4 }, { -27908, 10, -4 }, { -45413, 10, -4 }, { -3995, 10, -3 }, { -77488, 10, -4 }, { -6303, 10, -3 }, { -68915, 10, -4 } }, y { { -27617, 10, -4 }, { -11012, 10, -4 }, { 25502, 10, -4 }, { 2304, 10, -3 }, { -2803, 10, -4 }, { 10063, 10, -4 }, { 4216, 10, -4 }, { 23671, 10, -4 }, { 12528, 10, -4 }, { 10007, 10, -4 }, { 3214, 10, -4 }, { 3249, 10, -4 }, { -9353, 10, -4 }, { -3183, 10, -4 }, { 30791, 10, -4 }, { 7139, 10, -4 }, { 29564, 10, -4 }, { -14513, 10, -4 }, { -6238, 10, -4 }, { -9504, 10, -4 }, { 314, 10, -3 }, { -3519, 10, -4 }, { -16011, 10, -4 }, { -8959, 10, -4 }, { -10017, 10, -4 }, { -16248, 10, -4 }, { -3694, 10, -3 }, { -10208, 10, -4 }, { -7323, 10, -4 }, { -16127, 10, -4 }, { 13522, 10, -4 }, { 41331, 10, -4 }, { 40056, 10, -4 }, { 7977, 10, -4 }, { 1214, 10, -4 }, { -20926, 10, -4 }, { -13622, 10, -4 }, { -1021, 10, -3 }, { -21295, 10, -4 }, { -36876, 10, -4 }, { -34629, 10, -4 }, { -46928, 10, -4 }, { -14455, 10, -4 }, { -15963, 10, -4 }, { 225, 10, -4 } }, z { { -5352, 10, -4 }, { 1979, 10, -4 }, { 6788, 10, -4 }, { -963, 10, -4 }, { -25562, 10, -4 }, { -453, 10, -4 }, { 22, 10, -4 }, { 2779, 10, -4 }, { 374, 10, -3 }, { -4048, 10, -4 }, { -3952, 10, -4 }, { -759, 10, -3 }, { -2995, 10, -4 }, { 1752, 10, -4 }, { 6278, 10, -4 }, { 4289, 10, -4 }, { 2378, 10, -4 }, { -237, 10, -3 }, { 1283, 10, -4 }, { -2719, 10, -4 }, { -20919, 10, -4 }, { 15431, 10, -4 }, { 65, 10, -2 }, { -16384, 10, -4 }, { 24505, 10, -4 }, { 20049, 10, -4 }, { 542, 10, -3 }, { -9884, 10, -4 }, { -6584, 10, -4 }, { -5908, 10, -4 }, { 7156, 10, -4 }, { 887, 10, -3 }, { 4819, 10, -4 }, { -28598, 10, -4 }, { 19381, 10, -4 }, { 3191, 10, -4 }, { -20489, 10, -4 }, { 35061, 10, -4 }, { 27129, 10, -4 }, { 982, 10, -3 }, { 13067, 10, -4 }, { 1456, 10, -4 }, { -7744, 10, -4 }, { -17972, 10, -4 }, { -1294, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04205DCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1209656, 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 { 50837, 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 { "10462674 125 13969986441492955638", "10622 236 17315618622409225618", "10928967 22 18262244429263265755", "11370993 144 16343427189533221040", "11545043 162 17703513173440377080", "11796584 16 18334017228314457559", "12236239 1 17968383342876019564", "12342043 65 17059512720535729164", "12422481 6 17275109457187903119", "12553582 1 18411986857936028255", "12788726 201 18335148556969966873", "13140716 1 18271810163545435393", "13782708 43 17274824593366061902", "13911987 19 15505234377924077230", "14178342 30 18198904708466180592", "14480069 147 17385735719926006155", "14508693 111 18261386802030661098", "14705955 166 17203325551097699731", "14747281 78 14058104331965071611", "15001296 14 18260826059167995106", "15183329 4 16732976493096135967", "15188451 53 18337378362519847250", "15250474 111 18260830380095271690", "15320294 125 18115579349131654402", "17138139 8 17968659444701340234", "17349148 13 18114466669412970218", "17492 89 18124034800219144575", "17857418 61 18334573546806497635", "1813 80 18260267455816767284", "18222031 100 18273218616228097821", "18681886 176 18342472430700111500", "20028762 73 18273210915373446007", "20511986 3 17967529035231615804", "21033648 29 16916779626802100368", "21065201 7 18129105520207457996", "21315763 87 16702302377681418431", "22061861 79 15647054845934791506", "23366157 5 18118406378226253421", "23522609 53 17971507072338057261", "23557571 272 17988084391927065336", "23559900 14 18268710683432529457", "23569914 152 14421462138260902811", "25222932 49 17978510068111334254", "3004659 81 18334581252019778350", "312425 54 16702308944892232799", "335352 9 18341337734700337093", "3383291 50 18272931661744334975", "3411729 13 18127967714915703816", "3882209 13 17052984069113847863", "4098825 35 16371001863669457389", "463206 1 18187643630396570675", "50009960 94 17976511108337474963", "5104073 3 18201448033923161553", "559249 180 18261386699014242145", "59682541 52 15936402325678699507", "602551 16 18271526390966429888", "613672 6 18272087231764225335", "6823239 73 18059866064818891772", "7970288 3 18409165485324888626", "86090 222 16701203922504815438", "8863177 126 17899430950253897499", "960060 61 17313105267444590958", "9658208 31 17269212565559076000" } }, { 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 }, { 146, 10, -1 }, { 322, 10, -2 }, { 167, 10, -2 }, { 304, 10, -2 }, { 27, 10, -2 }, { 18, 10, -2 }, { -1108, 10, -2 }, { 24, 10, -2 }, { 35, 10, -1 }, { -85, 10, -2 }, { -35, 10, -1 }, { -5, 10, -1 }, { -165, 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 { 1250941, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2847, 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, 5, 6, 7, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.31", "11 -0.15", "13 -0.15", "15 0.16", "16 -0.15", "17 0.16", "18 0.08", "19 0.08", "2 -0.36", "21 0.16", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.28", "28 0.28", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "5 -0.62", "9 0.31" } }, { 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 { 3, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 14 20 22 23 25 26 rings", "6 3 6 7 8 9 15 rings", "6 4 6 8 10 11 17 rings", "6 5 12 14 20 21 24 rings", "6 7 9 13 16 18 19 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 } } }