PC-Compound ::= { id { id cid 2835997 }, 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 }, element { o, o, o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 4, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26 }, aid2 { 19, 20, 20, 7, 8, 7, 8, 24, 25, 13, 14, 15, 19, 13, 16, 17, 27, 14, 16, 18, 28, 15, 17, 18, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 21, 22, 23, 25, 44, 24, 45, 26, 26, 46 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, 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 }, conformers { { x { { 5499, 10, -4 }, { -6939, 10, -4 }, { -15695, 10, -4 }, { -53941, 10, -4 }, { -36791, 10, -4 }, { -63091, 10, -4 }, { -26693, 10, -4 }, { -53233, 10, -4 }, { 29255, 10, -4 }, { 40084, 10, -4 }, { 41029, 10, -4 }, { 545, 10, -2 }, { 28274, 10, -4 }, { 29217, 10, -4 }, { 4265, 10, -3 }, { 39859, 10, -4 }, { 53262, 10, -4 }, { 54203, 10, -4 }, { 17491, 10, -4 }, { -6098, 10, -4 }, { -17912, 10, -4 }, { -29794, 10, -4 }, { -16645, 10, -4 }, { -2774, 10, -3 }, { -4089, 10, -3 }, { -39862, 10, -4 }, { 39272, 10, -4 }, { 40887, 10, -4 }, { 63914, 10, -4 }, { 18884, 10, -4 }, { 28238, 10, -4 }, { 29857, 10, -4 }, { 19862, 10, -4 }, { 42937, 10, -4 }, { 43598, 10, -4 }, { 48122, 10, -4 }, { 30568, 10, -4 }, { 53618, 10, -4 }, { 61762, 10, -4 }, { 6272, 10, -3 }, { 55235, 10, -4 }, { 18217, 10, -4 }, { 1746, 10, -3 }, { -30343, 10, -4 }, { -72, 10, -2 }, { -48513, 10, -4 } }, y { { 9627, 10, -4 }, { 27363, 10, -4 }, { -33351, 10, -4 }, { 24186, 10, -4 }, { -35255, 10, -4 }, { 4309, 10, -4 }, { -2825, 10, -3 }, { 11677, 10, -4 }, { 7873, 10, -4 }, { -4571, 10, -4 }, { -1421, 10, -3 }, { 6313, 10, -4 }, { 4348, 10, -4 }, { -5265, 10, -4 }, { 15202, 10, -4 }, { -17518, 10, -4 }, { 2904, 10, -4 }, { -6687, 10, -4 }, { 16746, 10, -4 }, { 16091, 10, -4 }, { 759, 10, -3 }, { 1366, 10, -3 }, { -6124, 10, -4 }, { -14113, 10, -4 }, { 5671, 10, -4 }, { -8215, 10, -4 }, { -6991, 10, -4 }, { -23471, 10, -4 }, { 11618, 10, -4 }, { -896, 10, -4 }, { 13508, 10, -4 }, { -3059, 10, -4 }, { -10795, 10, -4 }, { 24608, 10, -4 }, { 1787, 10, -3 }, { -24059, 10, -4 }, { -2303, 10, -3 }, { 12091, 10, -4 }, { -3274, 10, -4 }, { -13036, 10, -4 }, { -4404, 10, -4 }, { 19308, 10, -4 }, { 26033, 10, -4 }, { 24497, 10, -4 }, { -10611, 10, -4 }, { -14444, 10, -4 } }, z { { -3687, 10, -4 }, { -1148, 10, -3 }, { -6112, 10, -4 }, { 6679, 10, -4 }, { -344, 10, -4 }, { 8443, 10, -4 }, { -2873, 10, -4 }, { 6004, 10, -4 }, { -1877, 10, -4 }, { 17367, 10, -4 }, { -5899, 10, -4 }, { -206, 10, -4 }, { 13156, 10, -4 }, { -10046, 10, -4 }, { -4371, 10, -4 }, { 9073, 10, -4 }, { 14737, 10, -4 }, { -8412, 10, -4 }, { -6031, 10, -4 }, { -6854, 10, -4 }, { -3924, 10, -4 }, { -403, 10, -4 }, { -4803, 10, -4 }, { -204, 10, -3 }, { 236, 10, -3 }, { 1542, 10, -4 }, { 28023, 10, -4 }, { -11754, 10, -4 }, { -2021, 10, -4 }, { 15334, 10, -4 }, { 19205, 10, -4 }, { -2078, 10, -3 }, { -8527, 10, -4 }, { 1279, 10, -4 }, { -14976, 10, -4 }, { 12119, 10, -4 }, { 10979, 10, -4 }, { 2072, 10, -3 }, { 17884, 10, -4 }, { -5677, 10, -4 }, { -19091, 10, -4 }, { -16673, 10, -4 }, { -19, 10, -3 }, { 21, 10, -3 }, { -7748, 10, -4 }, { 3695, 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 "002B461D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805303, 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 { 73578, 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 { "10366900 7 17060341807779021792", "10369192 42 17267761588758404320", "10616163 171 18338516443017589094", "11045977 3 17846497045529081600", "11370993 144 17847059969728347800", "11405975 8 18340485663836952553", "11552529 35 17988076828252462318", "11720765 8 16191952172139650303", "12166972 35 12247671673506282851", "12422481 6 17897735258341801925", "12553582 1 18260258647012455108", "12596602 18 14548724136469835782", "12616971 3 17676483965020505420", "12633257 1 18410853269721390228", "12788726 201 18187649050898635232", "13402501 40 18200320905276182310", "13533116 47 17417535691912913838", "13551218 46 18261110725706144835", "13583140 156 17131546245033604123", "14341114 176 18343305851306949312", "14341114 328 18261108604161014574", "14617045 38 18336554828389959014", "14840074 17 18041003912294099509", "15042514 8 18337679723875613619", "15142383 8 17168137889064437869", "15250474 111 18336260266352563390", "15537594 2 17967253091861318722", "16110190 28 18408887368790563612", "17492 89 18121503724183017911", "17818456 19 18410864248059212501", "1813 80 17240489095471805084", "19141452 34 18410576197360432069", "21033648 29 17417799678252482098", "21421861 104 18041832914482332402", "21703447 108 17624969822482675193", "21859007 373 18042388150511603069", "22122407 14 16056881368131910521", "23503953 91 18411414029473741976", "23559900 14 18272941505270417548", "239999 70 18411141325574292612", "3004659 81 18259709986610581860", "3383291 50 18337673126785599459", "339767 52 18261939856115590222", "351380 3 17749107781481593632", "3680242 22 18261391096749933010", "4073 2 18336269054425070954", "5104073 3 18339637957731031496", "5309563 4 17182792497856901899", "5385378 56 18125734379371671601", "5486654 36 17968664959507601555", "56633871 153 18335978666990820563", "5924683 9 18059568161450011935", "602551 16 18412257368141021442", "6823239 73 18201454570931834358", "7226269 152 17846221016961702089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48989, 10, -2 }, { 1421, 10, -2 }, { 29, 10, -1 }, { 117, 10, -2 }, { 396, 10, -2 }, { 199, 10, -2 }, { 32, 10, -2 }, { -5, 10, -1 }, { 366, 10, -2 }, { 338, 10, -2 }, { -57, 10, -2 }, { -122, 10, -2 }, { -6, 10, -2 }, { -73, 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 { 1075581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2584, 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 { 2, 8, 5, 11, 7, 1, 3, 4, 12, 6, 10, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "19", "1 -0.43", "19 0.28", "2 -0.57", "20 0.63", "21 0.09", "22 -0.15", "23 -0.15", "24 0.13", "25 0.13", "26 -0.15", "3 -0.52", "4 -0.52", "44 0.15", "45 0.15", "46 0.15", "5 -0.52", "6 -0.52", "7 0.91", "8 0.91" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 acceptor", "6 10 11 12 16 17 18 rings", "6 21 22 23 24 25 26 rings", "6 9 10 11 13 14 16 rings", "6 9 10 12 13 15 17 rings", "6 9 11 12 14 15 18 rings" } } }, count { heavy-atom 26, 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 1 } }