PC-Compound ::= { id { id cid 3544591 }, 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, 61, 62 }, element { s, o, n, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 7, 15, 18, 9, 10, 13, 11, 12, 15, 14, 18, 45, 15, 16, 16, 18, 20, 48, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 14, 41, 42, 43, 44, 17, 19, 46, 47, 21, 22, 23, 49, 50, 25, 51, 26, 52, 27, 28, 25, 26, 29, 53, 54, 30, 55, 31, 56, 57, 58, 59, 32, 60, 32, 61, 62 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 38671, 10, -4 }, { -42717, 10, -4 }, { -9526, 10, -4 }, { 18504, 10, -4 }, { -44824, 10, -4 }, { 40596, 10, -4 }, { 53909, 10, -4 }, { -63534, 10, -4 }, { -3512, 10, -4 }, { -2281, 10, -4 }, { 11226, 10, -4 }, { 12428, 10, -4 }, { -23679, 10, -4 }, { -30901, 10, -4 }, { 31834, 10, -4 }, { 52758, 10, -4 }, { 64543, 10, -4 }, { -49737, 10, -4 }, { 64957, 10, -4 }, { -71227, 10, -4 }, { 5841, 10, -3 }, { 71872, 10, -4 }, { -72367, 10, -4 }, { 65695, 10, -4 }, { 58779, 10, -4 }, { 72241, 10, -4 }, { -82996, 10, -4 }, { -62799, 10, -4 }, { 66085, 10, -4 }, { -84058, 10, -4 }, { -63859, 10, -4 }, { -74489, 10, -4 }, { -8789, 10, -4 }, { -4379, 10, -4 }, { -2956, 10, -4 }, { -6427, 10, -4 }, { 12073, 10, -4 }, { 15088, 10, -4 }, { 17564, 10, -4 }, { 13379, 10, -4 }, { -28462, 10, -4 }, { -2504, 10, -3 }, { -30399, 10, -4 }, { -26629, 10, -4 }, { -51362, 10, -4 }, { 73822, 10, -4 }, { 63924, 10, -4 }, { -68422, 10, -4 }, { -66641, 10, -4 }, { -81151, 10, -4 }, { 52984, 10, -4 }, { 77019, 10, -4 }, { 53652, 10, -4 }, { 77677, 10, -4 }, { -90505, 10, -4 }, { -54483, 10, -4 }, { 6684, 10, -3 }, { 56962, 10, -4 }, { 7469, 10, -3 }, { -92332, 10, -4 }, { -56414, 10, -4 }, { -75315, 10, -4 } }, y { { 19629, 10, -4 }, { -1778, 10, -4 }, { 24791, 10, -4 }, { 21013, 10, -4 }, { 20387, 10, -4 }, { 14623, 10, -4 }, { 1512, 10, -3 }, { 6986, 10, -4 }, { 2672, 10, -3 }, { 14356, 10, -4 }, { 30734, 10, -4 }, { 18174, 10, -4 }, { 21322, 10, -4 }, { 2383, 10, -3 }, { 18326, 10, -4 }, { 12978, 10, -4 }, { 8792, 10, -4 }, { 7649, 10, -4 }, { -6362, 10, -4 }, { -502, 10, -3 }, { -13622, 10, -4 }, { -13046, 10, -4 }, { -13445, 10, -4 }, { -34248, 10, -4 }, { -27564, 10, -4 }, { -26988, 10, -4 }, { -11485, 10, -4 }, { -23234, 10, -4 }, { -49156, 10, -4 }, { -19315, 10, -4 }, { -31064, 10, -4 }, { -29104, 10, -4 }, { 34684, 10, -4 }, { 17561, 10, -4 }, { 4724, 10, -4 }, { 129, 10, -2 }, { 40652, 10, -4 }, { 31659, 10, -4 }, { 987, 10, -3 }, { 26991, 10, -4 }, { 27651, 10, -4 }, { 10961, 10, -4 }, { 34439, 10, -4 }, { 18081, 10, -4 }, { 27532, 10, -4 }, { 12897, 10, -4 }, { 12448, 10, -4 }, { 15266, 10, -4 }, { -10777, 10, -4 }, { -1948, 10, -4 }, { -8533, 10, -4 }, { -7507, 10, -4 }, { -33108, 10, -4 }, { -3208, 10, -3 }, { -3879, 10, -4 }, { -24897, 10, -4 }, { -52979, 10, -4 }, { -53393, 10, -4 }, { -5275, 10, -3 }, { -17788, 10, -4 }, { -38691, 10, -4 }, { -35201, 10, -4 } }, z { { -21732, 10, -4 }, { 17594, 10, -4 }, { 83, 10, -4 }, { -3849, 10, -4 }, { 11038, 10, -4 }, { 3032, 10, -4 }, { -16484, 10, -4 }, { 12219, 10, -4 }, { -13177, 10, -4 }, { 7457, 10, -4 }, { -1205, 10, -3 }, { 92, 10, -2 }, { -115, 10, -3 }, { 12007, 10, -4 }, { -6045, 10, -4 }, { -3377, 10, -4 }, { 4404, 10, -4 }, { 13956, 10, -4 }, { 4242, 10, -4 }, { 14542, 10, -4 }, { 14192, 10, -4 }, { -5863, 10, -4 }, { 2166, 10, -4 }, { 3936, 10, -4 }, { 14039, 10, -4 }, { -6015, 10, -4 }, { -6651, 10, -4 }, { -512, 10, -4 }, { 3774, 10, -4 }, { -18146, 10, -4 }, { -12007, 10, -4 }, { -20823, 10, -4 }, { -18568, 10, -4 }, { -19179, 10, -4 }, { 2218, 10, -4 }, { 17479, 10, -4 }, { -742, 10, -3 }, { -22243, 10, -4 }, { 14201, 10, -4 }, { 15663, 10, -4 }, { -875, 10, -3 }, { -4526, 10, -4 }, { 14707, 10, -4 }, { 20271, 10, -4 }, { 7991, 10, -4 }, { 239, 10, -4 }, { 14724, 10, -4 }, { 8953, 10, -4 }, { 22668, 10, -4 }, { 18031, 10, -4 }, { 22115, 10, -4 }, { -13668, 10, -4 }, { 21855, 10, -4 }, { -1393, 10, -3 }, { -4685, 10, -4 }, { 628, 10, -3 }, { -6462, 10, -4 }, { 8108, 10, -4 }, { 9503, 10, -4 }, { -25013, 10, -4 }, { -14089, 10, -4 }, { -29773, 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 "0036160F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625054, 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 { 51029, 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 { "10049733 168 17703237196133414206", "10556698 54 13262688049592812966", "10577160 183 18272374171231559881", "10951579 204 13551459380832481559", "10981352 41 18411702063340078794", "12120059 9 18189314819883894144", "12539765 74 11241963763679248297", "12559415 36 8357982255177363999", "13008946 170 18191309484422718676", "13560911 23 17132124533138673553", "1361 4 18410295792252467424", "13782708 43 18341892974269908512", "14428016 167 18337108969275915506", "14918687 75 18341894109179867956", "16126227 98 8790887393856332065", "16993427 108 18343582945464634193", "1768 124 18411420579878831298", "20165401 70 18339643348384693698", "2026 5 18408606933649736259", "21095123 293 8213877985424955863", "21130935 74 18339365158968391624", "21585483 132 18335695061541714683", "21792938 169 18260826009089630252", "21987483 16 17843958385187300297", "22002106 203 18188482472950776098", "22864921 47 18202559588391139975", "24983565 74 18265327297070658138", "3504750 166 18340492145449472153", "406291 66 18410853239688501450", "4167350 143 18201715141607227163", "4258327 124 7997972401431027445", "45377200 153 17702963529253513118", "4616759 239 16630538293867183689", "474113 269 18412820292614607861", "4756088 132 17468469327236656522", "50742298 180 15697996319309351962", "5223283 242 8357447832729149360", "5719381 36 18412545409706269175", "57816373 69 18409448076998052744", "5874358 3 18040981918056942218", "5937810 71 11025798691373787463", "6201320 221 18337940221647112287", "6328613 192 9151169840100779353", "9555976 147 17844540915275016000", "96874 4 18342173406112293855", "9962374 69 18334014982964173488", "9980921 52 18336537210371242866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62664, 10, -2 }, { 3071, 10, -2 }, { 531, 10, -2 }, { 183, 10, -2 }, { 266, 10, -1 }, { 415, 10, -2 }, { -41, 10, -2 }, { 3526, 10, -2 }, { -295, 10, -2 }, { -539, 10, -2 }, { -108, 10, -2 }, { 187, 10, -2 }, { -7, 10, -2 }, { -614, 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 { 1311333, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3564, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 21, 18, 28, 20, 11, 10, 2, 19, 17, 15, 24, 27, 30, 16, 12, 29, 5, 6, 9, 25, 13, 26, 14, 7, 23, 4, 8, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "43", "1 0.18", "10 0.27", "11 0.37", "12 0.37", "13 0.27", "14 0.3", "15 0.46", "16 0.34", "17 0.32", "18 0.69", "19 -0.14", "2 -0.57", "20 0.44", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.82", "45 0.37", "48 0.37", "5 -0.73", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "7 -0.51", "8 -0.73", "9 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 { 112, 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 { "10", "1 2 acceptor", "1 3 cation", "1 5 donor", "1 8 donor", "3 4 6 15 cation", "3 6 7 16 cation", "5 1 6 7 15 16 rings", "6 19 21 22 24 25 26 rings", "6 23 27 28 30 31 32 rings", "6 3 4 9 10 11 12 rings" } } }, count { heavy-atom 32, 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 3 } }