PC-Compounds ::= { { id { id cid 6534751 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 2, 3, 11, 12, 20, 36, 10, 10, 24, 9, 13, 28, 19, 29, 14, 31, 32, 15, 16, 14, 17, 15, 25, 17, 26, 27, 19, 20, 21, 30, 22, 23, 33, 24, 34, 24, 35 }, order { double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 18, ltop 20, lbottom 21, right 19, rtop 30, rbottom 9, parity opposite, type planar } }, 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 }, conformers { { x { { 51591, 10, -4 }, { 60975, 10, -4 }, { 48855, 10, -4 }, { -43363, 10, -4 }, { 35031, 10, -4 }, { 13238, 10, -4 }, { -71365, 10, -4 }, { -191, 10, -4 }, { -12141, 10, -4 }, { 24121, 10, -4 }, { 56424, 10, -4 }, { 3644, 10, -3 }, { 12132, 10, -4 }, { 24087, 10, -4 }, { 362, 10, -2 }, { 24566, 10, -4 }, { 12454, 10, -4 }, { -35068, 10, -4 }, { -22942, 10, -4 }, { -46011, 10, -4 }, { -3736, 10, -3 }, { -58005, 10, -4 }, { -49222, 10, -4 }, { -60447, 10, -4 }, { 45557, 10, -4 }, { 24528, 10, -4 }, { 3401, 10, -4 }, { -343, 10, -4 }, { -12961, 10, -4 }, { -20861, 10, -4 }, { 64367, 10, -4 }, { 56066, 10, -4 }, { -29541, 10, -4 }, { -6624, 10, -3 }, { -50959, 10, -4 }, { -51431, 10, -4 } }, y { { 16583, 10, -4 }, { 7228, 10, -4 }, { 29311, 10, -4 }, { -13435, 10, -4 }, { -32496, 10, -4 }, { -32321, 10, -4 }, { 16567, 10, -4 }, { -11383, 10, -4 }, { -5173, 10, -4 }, { -26382, 10, -4 }, { 19607, 10, -4 }, { 8299, 10, -4 }, { -4965, 10, -4 }, { -12203, 10, -4 }, { -5593, 10, -4 }, { 15578, 10, -4 }, { 8966, 10, -4 }, { -1416, 10, -4 }, { -7129, 10, -4 }, { -4393, 10, -4 }, { 8073, 10, -4 }, { 1458, 10, -4 }, { 14065, 10, -4 }, { 11154, 10, -4 }, { -11096, 10, -4 }, { 26404, 10, -4 }, { 14956, 10, -4 }, { -21413, 10, -4 }, { 921, 10, -4 }, { -14219, 10, -4 }, { 14233, 10, -4 }, { 29314, 10, -4 }, { 10603, 10, -4 }, { -623, 10, -4 }, { 21132, 10, -4 }, { -1447, 10, -3 } }, z { { -3997, 10, -4 }, { -1004, 10, -3 }, { -10521, 10, -4 }, { -19951, 10, -4 }, { 229, 10, -3 }, { 4923, 10, -4 }, { 3895, 10, -4 }, { 4704, 10, -4 }, { 6066, 10, -4 }, { 3087, 10, -4 }, { 12111, 10, -4 }, { -1425, 10, -4 }, { 2669, 10, -4 }, { 1868, 10, -4 }, { -173, 10, -4 }, { -637, 10, -4 }, { 1405, 10, -4 }, { -647, 10, -4 }, { -1799, 10, -4 }, { -9872, 10, -4 }, { 10184, 10, -4 }, { -8483, 10, -4 }, { 11815, 10, -4 }, { 2526, 10, -4 }, { -741, 10, -4 }, { -1526, 10, -4 }, { 1961, 10, -4 }, { 5959, 10, -4 }, { 14109, 10, -4 }, { -9762, 10, -4 }, { 15794, 10, -4 }, { 15454, 10, -4 }, { 17245, 10, -4 }, { -15223, 10, -4 }, { 19847, 10, -4 }, { -25289, 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 "0063B65F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 594003, 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 { 62622, 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 { "10411042 1 17831579769950574434", "10554248 39 17915732073539784037", "10595046 47 18342453743022819779", "10693767 8 18130231446254065302", "12107183 9 17622167867364913729", "12236239 1 18272930506022598383", "12730499 353 18261401052288894138", "12788726 201 17560528291976570505", "13631057 29 18124870407750411527", "13955234 65 18114458942714746394", "14461889 52 18114470054079607723", "14528608 73 18272368702261170052", "14790565 3 18263934409121940756", "15081414 286 18113338591604696909", "15183329 4 17703799101955451364", "15250474 111 18129925833302753007", "1577012 14 18201436944649937833", "17870717 6 15769777966472941749", "18335252 98 18334581283150568915", "18681886 176 16988838419051494528", "20157964 124 18336549335279534529", "20511986 3 18201987820848968305", "20554085 129 17988067998785730346", "20612939 158 18337954497822653851", "21033648 144 18261105267040387591", "21033650 10 15410345356105380571", "21781055 127 16270815416561702107", "22393880 68 17703503397894234301", "23081809 10 18060132108167752067", "23402655 69 18342455962872162903", "25147074 1 18058741177833176704", "2838139 119 18187076291128867356", "29717793 49 17775570806048504510", "300161 21 18272367577227677881", "3004659 81 17988081075912015830", "335352 9 18408890642636857158", "34797466 226 15769766996472281889", "4072396 5 18261380170975162936", "4073 2 18187089477163775987", "474 4 18334858346108741241", "5104073 3 18113900459674752827", "5385378 56 18334573525932976778", "543368 44 18343300396988464841", "7970288 3 9727371094876165012", "8272917 22 18410577253970138918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44262, 10, -2 }, { 1699, 10, -2 }, { 281, 10, -2 }, { 109, 10, -2 }, { 115, 10, -1 }, { 165, 10, -2 }, { -22, 10, -2 }, { -1048, 10, -2 }, { -196, 10, -2 }, { -408, 10, -2 }, { 24, 10, -2 }, { 73, 10, -2 }, { -11, 10, -2 }, { -187, 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 { 934376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2477, 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, 58, 24, 57, 39, 48, 12, 54, 56, 11, 41, 49, 17, 43, 38, 50, 53, 51, 3, 31, 5, 47, 10, 20, 46, 55, 9, 59, 26, 18, 52, 44, 7, 14, 42, 34, 27, 2, 35, 25, 29, 21, 6, 33, 19, 37, 36, 32, 30, 13, 45, 15, 40, 28, 23, 4, 8, 16, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 1.45", "10 0.91", "11 -0.98", "12 -0.01", "13 0.1", "14 0.13", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.05", "2 -0.65", "20 0.08", "21 -0.15", "22 -0.14", "23 -0.14", "24 0.54", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.65", "30 0.15", "31 0.42", "32 0.42", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.53", "5 -0.52", "6 -0.52", "7 -0.57", "8 -0.5", "9 -0.5" } }, { 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 { 5, 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 { "12", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "6 12 13 14 15 16 17 rings", "6 18 20 21 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } } }