PC-Compounds ::= { { id { id cid 65698724 }, 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 }, element { o, o, o, n, n, n, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 13, 19, 18, 21, 18, 7, 8, 22, 8, 17, 9, 31, 32, 11, 12, 9, 10, 16, 18, 14, 23, 15, 24, 14, 15, 25, 26, 17, 27, 28, 20, 29, 30, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { -55586, 10, -4 }, { 5363, 10, -3 }, { 50629, 10, -4 }, { -1316, 10, -4 }, { 7466, 10, -4 }, { 23826, 10, -4 }, { -1508, 10, -3 }, { 9708, 10, -4 }, { 22126, 10, -4 }, { 3294, 10, -3 }, { -19297, 10, -4 }, { -24476, 10, -4 }, { -42304, 10, -4 }, { -32909, 10, -4 }, { -38087, 10, -4 }, { 31032, 10, -4 }, { 18216, 10, -4 }, { 46353, 10, -4 }, { -59827, 10, -4 }, { -74071, 10, -4 }, { 67028, 10, -4 }, { 803, 10, -4 }, { -1216, 10, -3 }, { -21325, 10, -4 }, { -35755, 10, -4 }, { -45361, 10, -4 }, { 39123, 10, -4 }, { 16199, 10, -4 }, { -53656, 10, -4 }, { -59327, 10, -4 }, { 3289, 10, -3 }, { 15806, 10, -4 }, { -77694, 10, -4 }, { -74758, 10, -4 }, { -80709, 10, -4 }, { 71503, 10, -4 }, { 66975, 10, -4 }, { 7291, 10, -3 } }, y { { -1566, 10, -4 }, { 9185, 10, -4 }, { -13086, 10, -4 }, { -10274, 10, -4 }, { 10841, 10, -4 }, { -19236, 10, -4 }, { -8059, 10, -4 }, { -1564, 10, -4 }, { -6172, 10, -4 }, { 251, 10, -3 }, { 2929, 10, -4 }, { -16862, 10, -4 }, { -3694, 10, -4 }, { 5111, 10, -4 }, { -14681, 10, -4 }, { 15354, 10, -4 }, { 18999, 10, -4 }, { -1494, 10, -4 }, { 1197, 10, -3 }, { 13272, 10, -4 }, { 6516, 10, -4 }, { -19712, 10, -4 }, { 9817, 10, -4 }, { -25458, 10, -4 }, { 13605, 10, -4 }, { -2157, 10, -3 }, { 2249, 10, -3 }, { 28892, 10, -4 }, { 18881, 10, -4 }, { 14706, 10, -4 }, { -22435, 10, -4 }, { -2527, 10, -3 }, { 23528, 10, -4 }, { 10435, 10, -4 }, { 6549, 10, -4 }, { 15942, 10, -4 }, { -462, 10, -4 }, { 2504, 10, -4 } }, z { { -4501, 10, -4 }, { -6633, 10, -4 }, { -1642, 10, -4 }, { 3953, 10, -4 }, { 9821, 10, -4 }, { -4146, 10, -4 }, { 182, 10, -3 }, { 4938, 10, -4 }, { 87, 10, -3 }, { 1879, 10, -4 }, { -5668, 10, -4 }, { 7186, 10, -4 }, { -2426, 10, -4 }, { -7792, 10, -4 }, { 5063, 10, -4 }, { 6853, 10, -4 }, { 10654, 10, -4 }, { -2169, 10, -4 }, { -6053, 10, -4 }, { -1095, 10, -4 }, { -10913, 10, -4 }, { 7073, 10, -4 }, { -10108, 10, -4 }, { 13046, 10, -4 }, { -13931, 10, -4 }, { 9268, 10, -4 }, { 7987, 10, -4 }, { 14628, 10, -4 }, { -175, 10, -4 }, { -16649, 10, -4 }, { -727, 10, -3 }, { -5361, 10, -4 }, { -2236, 10, -4 }, { 946, 10, -3 }, { -6631, 10, -4 }, { -14171, 10, -4 }, { -19338, 10, -4 }, { -2607, 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 "03EA7BA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 913255, 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 { 40602, 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 { "106641 1 13695876938985318669", "10693767 8 17560804273833008846", "11471102 20 18273213136023713058", "11796584 16 18114183047338364058", "12236239 1 15502369036861626603", "12403259 415 18339361992891126962", "12596602 18 14346070885445207573", "12670543 26 18342740701971154036", "12730499 353 18408324376161906027", "12916748 109 16443062777358428292", "13668630 136 16487257689822626109", "13914758 101 15769784511770920865", "14933364 13 18410856556252255009", "15048467 5 18040718069145783780", "15183329 4 18131635560676548377", "15188451 53 12607406576456941556", "15242439 84 18412261757101615403", "15475509 35 12966856663995945694", "15706992 2 15285656408415199884", "17834072 8 18202284710004270961", "18222031 100 17060624399979862306", "200 152 17632858641927892787", "20281389 69 17603300428057522757", "20645477 56 18259981570578056055", "20645477 70 17989487433109560910", "20681677 155 17458345260237204371", "20735858 18 11169912797060076700", "21033648 29 18337665433575233208", "21304304 249 11384116345232666700", "21637258 2 15051463670030263164", "21792961 116 18410303488813009474", "22079108 93 13695593260247221444", "221357 26 18272645727884214969", "2215653 11 18273494572055593685", "22224240 67 11602825717793245180", "22289505 5 18343017774648759632", "23402539 116 17603864550526602550", "23402655 69 18342171176665532031", "23536379 177 17458341949355313626", "23559900 14 18339918311526040225", "29717793 49 16415482657430624448", "3004659 81 18260830363706550258", "3009799 131 18131069359891819912", "335352 9 18413668010877307327", "3545911 37 18408884040712823689", "4072396 5 18341599409724754570", "4073 2 17894918455058231850", "4340502 62 12612754614099975016", "5104073 3 18187918513178165795", "542803 24 17168140156627347375", "59682541 35 7853563600563719940", "59755656 215 18341050735503763365", "59755656 520 17603581929068145323", "633830 44 18189042252167935363" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39962, 10, -2 }, { 1642, 10, -2 }, { 175, 10, -2 }, { 94, 10, -2 }, { 713, 10, -2 }, { 9, 10, -2 }, { 3, 10, -2 }, { -545, 10, -2 }, { -509, 10, -2 }, { 24, 10, -2 }, { 31, 10, -2 }, { -38, 10, -2 }, { -2, 10, -1 }, { 78, 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 { 847049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2229, 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, 33, 28, 4, 49, 37, 45, 22, 19, 2, 26, 46, 50, 7, 36, 21, 18, 29, 5, 38, 11, 44, 24, 48, 23, 12, 39, 34, 8, 15, 20, 32, 30, 41, 17, 47, 13, 27, 31, 10, 14, 40, 42, 9, 6, 43, 35, 25, 16, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.16", "18 0.63", "19 0.28", "2 -0.43", "21 0.28", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "31 0.4", "32 0.4", "4 -0.6", "5 -0.62", "6 -0.9", "7 0.1", "8 0.41", "9 0.1" } }, { 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 { 6, 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 { "8", "1 1 acceptor", "1 3 acceptor", "1 4 donor", "1 6 cation", "1 6 donor", "3 4 5 8 cation", "6 5 8 9 10 16 17 rings", "6 7 11 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 6 } } }