PC-Compound ::= { id { id cid 2821740 }, 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 }, element { cl, cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 20, 24, 10, 11, 7, 8, 18, 12, 18, 33, 15, 16, 10, 13, 14, 25, 26, 12, 27, 28, 29, 30, 15, 31, 17, 32, 16, 17, 34, 19, 20, 21, 22, 23, 35, 24, 36, 24, 37 }, order { single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 18194, 10, -4 }, { 66137, 10, -4 }, { -8504, 10, -4 }, { -70728, 10, -4 }, { 36179, 10, -4 }, { 22972, 10, -4 }, { -64642, 10, -4 }, { -63417, 10, -4 }, { -3299, 10, -3 }, { -21973, 10, -4 }, { 2207, 10, -4 }, { 1463, 10, -3 }, { -43562, 10, -4 }, { -32231, 10, -4 }, { -5343, 10, -3 }, { -52651, 10, -4 }, { -41979, 10, -4 }, { 33219, 10, -4 }, { 41098, 10, -4 }, { 35074, 10, -4 }, { 54612, 10, -4 }, { 42862, 10, -4 }, { 62399, 10, -4 }, { 56525, 10, -4 }, { -25957, 10, -4 }, { -17904, 10, -4 }, { 5118, 10, -4 }, { -3444, 10, -4 }, { 20503, 10, -4 }, { 11894, 10, -4 }, { -44088, 10, -4 }, { -23711, 10, -4 }, { 2124, 10, -3 }, { -41228, 10, -4 }, { 59276, 10, -4 }, { 38298, 10, -4 }, { 73033, 10, -4 } }, y { { -1104, 10, -3 }, { -33775, 10, -4 }, { 14306, 10, -4 }, { -12301, 10, -4 }, { 23619, 10, -4 }, { 17499, 10, -4 }, { -104, 10, -4 }, { -20054, 10, -4 }, { 6517, 10, -4 }, { 16469, 10, -4 }, { 27722, 10, -4 }, { 29212, 10, -4 }, { 9861, 10, -4 }, { -5831, 10, -4 }, { -93, 10, -4 }, { -12775, 10, -4 }, { -15915, 10, -4 }, { 15643, 10, -4 }, { 3129, 10, -4 }, { -9237, 10, -4 }, { 4477, 10, -4 }, { -20721, 10, -4 }, { -7004, 10, -4 }, { -19604, 10, -4 }, { 26644, 10, -4 }, { 15597, 10, -4 }, { 25732, 10, -4 }, { 37098, 10, -4 }, { 37761, 10, -4 }, { 3123, 10, -3 }, { 19291, 10, -4 }, { -7727, 10, -4 }, { 10371, 10, -4 }, { -25277, 10, -4 }, { 14243, 10, -4 }, { -30558, 10, -4 }, { -5984, 10, -4 } }, z { { 4716, 10, -4 }, { -4218, 10, -4 }, { -4452, 10, -4 }, { -9197, 10, -4 }, { 10648, 10, -4 }, { -7414, 10, -4 }, { -11611, 10, -4 }, { -362, 10, -4 }, { 5593, 10, -4 }, { 7543, 10, -4 }, { 1196, 10, -4 }, { -7482, 10, -4 }, { -3063, 10, -4 }, { 12557, 10, -4 }, { -4293, 10, -4 }, { 2857, 10, -4 }, { 11472, 10, -4 }, { 1791, 10, -4 }, { 364, 10, -4 }, { 1538, 10, -4 }, { -2191, 10, -4 }, { 107, 10, -4 }, { -3623, 10, -4 }, { -2474, 10, -4 }, { 6646, 10, -4 }, { 17685, 10, -4 }, { 11566, 10, -4 }, { 965, 10, -4 }, { -3943, 10, -4 }, { -17899, 10, -4 }, { -8364, 10, -4 }, { 19086, 10, -4 }, { -14443, 10, -4 }, { 16857, 10, -4 }, { -3129, 10, -4 }, { 1001, 10, -4 }, { -5637, 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 "002B0E6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 581867, 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 { 35696, 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 { "11211813 128 18271524209872662286", "117089 54 18055362336374963590", "11719270 70 18192148420458258464", "11796584 16 17531523308232216921", "12166972 35 18272371992243295849", "12596602 18 17418097632644077000", "12623949 98 17988372460211423646", "12645989 146 18340493266341036238", "12788726 201 13551458251261474191", "13402501 40 18333453136036690514", "13533116 47 18271525402597074393", "1361 87 17677349297450729331", "13911852 28 18412263909028144588", "14251740 57 18413105065672670336", "14251764 30 18268432339592505382", "14251764 75 8790880787500201184", "14931854 50 17822291245208833235", "15183329 4 17458335352206678869", "15352361 1 18408045091486497944", "15519825 34 15194985190124617199", "16126227 98 9294704507454055014", "17857418 61 18411422803965301097", "20028762 73 18342738473411460270", "21033650 10 16733261240685770413", "21682296 61 18412549781940499199", "221357 26 18335420149664662082", "2215653 11 18187079572715664949", "23559900 14 18334853965764774065", "25122255 55 18409737270046318279", "270888 7 8790876376827225012", "2748736 6 8862653561003551502", "3004659 81 18040149647457216401", "3014063 24 18343580741734389319", "42767 28 18186518787272936683", "437795 70 17240474789627105093", "437815 12 18333730217288387293", "46194498 28 17530963647949704348", "465052 167 18202003209938154580", "508706 21 17676209074133668705", "5207 123 18261111880873356629", "5718773 13 18339077091116309950", "59682541 35 18272639161759772424", "7970288 3 18338797819283891846", "96874 4 18059284453101006511" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47482, 10, -2 }, { 1983, 10, -2 }, { 335, 10, -2 }, { 97, 10, -2 }, { 878, 10, -2 }, { 4, 10, -1 }, { -7, 10, -2 }, { -1616, 10, -2 }, { 386, 10, -2 }, { -349, 10, -2 }, { 15, 10, -2 }, { 82, 10, -2 }, { 3, 10, -2 }, { 61, 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 { 983268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2739, 10, -1 } } } } }, 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, 253, 10, 111, 27, 60, 16, 251, 120, 146, 46, 212, 250, 197, 78, 122, 137, 126, 257, 51, 73, 42, 52, 106, 184, 203, 256, 83, 209, 213, 252, 247, 49, 9, 91, 15, 13, 43, 87, 108, 216, 138, 174, 254, 166, 145, 226, 40, 69, 249, 127, 20, 255, 45, 98, 139, 135, 141, 90, 207, 245, 11, 56, 228, 180, 110, 117, 59, 70, 19, 50, 248, 149, 241, 240, 186, 94, 158, 176, 114, 14, 72, 22, 119, 211, 175, 8, 231, 223, 80, 128, 107, 101, 103, 202, 193, 219, 201, 34, 99, 71, 125, 96, 177, 235, 95, 21, 173, 121, 199, 58, 147, 237, 188, 208, 77, 7, 88, 53, 79, 233, 105, 3, 172, 150, 244, 112, 63, 217, 151, 2, 81, 225, 162, 44, 136, 227, 238, 242, 62, 160, 232, 171, 64, 67, 155, 93, 143, 65, 204, 68, 140, 246, 33, 195, 61, 55, 85, 134, 159, 218, 132, 113, 222, 148, 164, 66, 6, 4, 196, 215, 224, 102, 168, 182, 118, 243, 116, 236, 123, 76, 183, 153, 104, 170, 142, 205, 28, 86, 124, 12, 179, 191, 181, 210, 169, 229, 221, 92, 163, 187, 37, 131, 185, 17, 82, 75, 192, 23, 36, 57, 5, 97, 84, 54, 214, 47, 178, 89, 24, 144, 165, 129, 41, 154, 206, 167, 161, 190, 30, 109, 25, 18, 115, 38, 220, 48, 200, 133, 234, 156, 157, 152, 194, 100, 31, 35, 230, 239, 26, 198, 32, 74, 39, 130, 29, 189 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "31", "1 -0.18", "10 0.37", "11 0.23", "12 0.3", "13 -0.15", "14 -0.15", "15 0.29", "16 0.29", "17 -0.15", "18 0.54", "19 0.09", "2 -0.18", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.46", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.24", "5 -0.57", "6 -0.73", "7 -0.41", "8 -0.41", "9 -0.14" } }, { 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 { 7, 10, 0 } }, { 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 { "7", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "5 4 7 8 15 16 rings", "6 19 20 21 22 23 24 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 24, 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 } }