PC-Compounds ::= { { id { id cid 54680650 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16 }, aid2 { 9, 17, 15, 32, 17, 5, 6, 7, 8, 11, 13, 18, 19, 14, 20, 21, 9, 22, 10, 12, 15, 12, 23, 24, 25, 26, 27, 28, 29, 30, 16, 17, 31 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -17877, 10, -4 }, { -30713, 10, -4 }, { -39749, 10, -4 }, { 28416, 10, -4 }, { 1477, 10, -3 }, { 38658, 10, -4 }, { 32401, 10, -4 }, { 4997, 10, -4 }, { -8457, 10, -4 }, { -12536, 10, -4 }, { 1102, 10, -3 }, { -2518, 10, -4 }, { 4228, 10, -3 }, { 3351, 10, -3 }, { -26951, 10, -4 }, { -35719, 10, -4 }, { -3153, 10, -3 }, { 4772, 10, -3 }, { 36198, 10, -4 }, { 42342, 10, -4 }, { 261, 10, -2 }, { 7172, 10, -4 }, { 18098, 10, -4 }, { -5089, 10, -4 }, { 33763, 10, -4 }, { 45678, 10, -4 }, { 50363, 10, -4 }, { 23875, 10, -4 }, { 40613, 10, -4 }, { 37005, 10, -4 }, { -46403, 10, -4 }, { -40434, 10, -4 } }, y { { -14937, 10, -4 }, { 24405, 10, -4 }, { -21422, 10, -4 }, { -202, 10, -3 }, { 1484, 10, -4 }, { 8121, 10, -4 }, { -15804, 10, -4 }, { -8282, 10, -4 }, { -4574, 10, -4 }, { 8643, 10, -4 }, { 14765, 10, -4 }, { 1833, 10, -3 }, { 14005, 10, -4 }, { -22987, 10, -4 }, { 11341, 10, -4 }, { 1426, 10, -4 }, { -12494, 10, -4 }, { 3446, 10, -4 }, { 15846, 10, -4 }, { -15988, 10, -4 }, { -21233, 10, -4 }, { -18803, 10, -4 }, { 2291, 10, -3 }, { 28793, 10, -4 }, { 19095, 10, -4 }, { 6249, 10, -4 }, { 21302, 10, -4 }, { -2345, 10, -3 }, { -17967, 10, -4 }, { -33248, 10, -4 }, { 3326, 10, -4 }, { 24803, 10, -4 } }, z { { 2443, 10, -4 }, { -3837, 10, -4 }, { 4193, 10, -4 }, { 19, 10, -4 }, { -41, 10, -3 }, { -1539, 10, -4 }, { 21, 10, -2 }, { 1126, 10, -4 }, { 664, 10, -4 }, { -1347, 10, -4 }, { -2341, 10, -4 }, { -2787, 10, -4 }, { 11963, 10, -4 }, { -11211, 10, -4 }, { -1669, 10, -4 }, { 181, 10, -4 }, { 2453, 10, -4 }, { -5623, 10, -4 }, { -8893, 10, -4 }, { 6769, 10, -4 }, { 9216, 10, -4 }, { 2546, 10, -4 }, { -3397, 10, -4 }, { -4273, 10, -4 }, { 16585, 10, -4 }, { 1891, 10, -3 }, { 10857, 10, -4 }, { -16384, 10, -4 }, { -17867, 10, -4 }, { -9687, 10, -4 }, { 26, 10, -4 }, { -3781, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03425C4A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 593632, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25398, 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 { "10608611 8 18411696556680484264", "10922523 26 18411983541947118750", "10967382 1 18192997242674252382", "11132069 177 18333729104707045989", "11405975 8 18340487742685130258", "11806522 49 18262517129615800683", "12032990 46 18410300189618697671", "12507560 40 18342454837901792200", "12932764 1 17417802976554834204", "13140716 1 18338231544814488258", "13214271 11 18411972585522599788", "13296908 3 18409168788053856206", "13544592 145 18124035633130992276", "14144814 61 18409448089565995194", "14252887 29 18339652234165445250", "14866123 147 16255613323592726602", "15196674 1 18409448068064745827", "15219456 202 18342174445172483158", "15375358 24 18410005555088779026", "15442244 35 18336547101606396544", "15536298 74 18412263909138654434", "16945 1 18265054823869547965", "17804303 29 18195251018536968766", "18186145 218 18114743711841000196", "19591789 44 16324296511907059760", "200 152 18059567036400344479", "20281475 54 18408328782497378828", "20510252 161 18413671313992196129", "20645477 56 18335420132363960717", "20645477 70 17917143897450241126", "20871998 22 18410581707518649094", "21267235 1 18336274482778722018", "21501502 16 18335148630295815861", "21501925 9 18262795293146410896", "221490 88 18340212908071127046", "22943178 12 18341047432779407622", "2334 1 18409450293021452414", "23402539 116 18338789147950532751", "23463225 33 18335422361182396916", "23557571 272 18410864265259557220", "23559900 14 18339920395186259942", "2748010 2 18409730634015923390", "335352 9 18049159973331650012", "495365 180 17702363097178462600", "5104073 3 18411136909366789594", "7364860 26 18122066661066882004", "8809292 202 18335427807269785771", "9709674 26 18341049618881117502" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32726, 10, -2 }, { 794, 10, -2 }, { 246, 10, -2 }, { 8, 10, -1 }, { 129, 10, -2 }, { 32, 10, -2 }, { -2, 10, -2 }, { 118, 10, -2 }, { -81, 10, -2 }, { -13, 10, -2 }, { 23, 10, -2 }, { 54, 10, -2 }, { 4, 10, -2 }, { 132, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 69266, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1839, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 8, 7, 4, 6, 9, 5, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.23", "10 0.03", "11 -0.15", "12 -0.15", "15 0.05", "16 -0.14", "17 0.71", "2 -0.53", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "31 0.15", "32 0.45", "4 -0.84", "5 0.1", "6 0.37", "7 0.37", "8 -0.15", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 2 donor", "1 3 acceptor", "1 4 cation", "6 1 9 10 15 16 17 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 17, 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 } } }