PC-Compounds ::= { { id { id cid 46920351 }, 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 }, element { cl, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 23, 13, 25, 18, 26, 20, 27, 15, 7, 11, 30, 10, 15, 17, 33, 10, 13, 14, 12, 12, 15, 28, 16, 19, 29, 18, 31, 20, 21, 19, 32, 22, 23, 34, 24, 35, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 65614, 10, -4 }, { -37663, 10, -4 }, { -73433, 10, -4 }, { 44796, 10, -4 }, { 18282, 10, -4 }, { -359, 10, -4 }, { -13522, 10, -4 }, { 26769, 10, -4 }, { -32744, 10, -4 }, { -18604, 10, -4 }, { 3013, 10, -4 }, { -8763, 10, -4 }, { -41848, 10, -4 }, { -37314, 10, -4 }, { 16298, 10, -4 }, { -55522, 10, -4 }, { 40733, 10, -4 }, { -60093, 10, -4 }, { -50988, 10, -4 }, { 49472, 10, -4 }, { 45725, 10, -4 }, { 63201, 10, -4 }, { 59453, 10, -4 }, { 68191, 10, -4 }, { -47747, 10, -4 }, { -77413, 10, -4 }, { 54466, 10, -4 }, { -1001, 10, -3 }, { -30377, 10, -4 }, { 5755, 10, -4 }, { -63154, 10, -4 }, { -53851, 10, -4 }, { 24084, 10, -4 }, { 39515, 10, -4 }, { 70591, 10, -4 }, { 78911, 10, -4 }, { -53243, 10, -4 }, { -54368, 10, -4 }, { -42638, 10, -4 }, { -8834, 10, -3 }, { -74705, 10, -4 }, { -73572, 10, -4 }, { 59755, 10, -4 }, { 61306, 10, -4 }, { 49003, 10, -4 } }, y { { -30661, 10, -4 }, { 7711, 10, -4 }, { -4543, 10, -4 }, { 22427, 10, -4 }, { -18714, 10, -4 }, { 11463, 10, -4 }, { 13941, 10, -4 }, { 2199, 10, -4 }, { 368, 10, -4 }, { 1994, 10, -4 }, { -1548, 10, -4 }, { -8032, 10, -4 }, { 3257, 10, -4 }, { -4172, 10, -4 }, { -6711, 10, -4 }, { 1608, 10, -4 }, { -113, 10, -4 }, { -2929, 10, -4 }, { -5818, 10, -4 }, { 10058, 10, -4 }, { -12702, 10, -4 }, { 7639, 10, -4 }, { -15122, 10, -4 }, { -4951, 10, -4 }, { 10382, 10, -4 }, { -9223, 10, -4 }, { 32193, 10, -4 }, { -18511, 10, -4 }, { -6446, 10, -4 }, { 19162, 10, -4 }, { 3656, 10, -4 }, { -9369, 10, -4 }, { 11666, 10, -4 }, { -20979, 10, -4 }, { 15031, 10, -4 }, { -6706, 10, -4 }, { 1311, 10, -4 }, { 18517, 10, -4 }, { 13821, 10, -4 }, { -9926, 10, -4 }, { -2112, 10, -4 }, { -19286, 10, -4 }, { 29298, 10, -4 }, { 34533, 10, -4 }, { 41404, 10, -4 } }, z { { -6145, 10, -4 }, { -20914, 10, -4 }, { 801, 10, -3 }, { 7949, 10, -4 }, { -6193, 10, -4 }, { -4867, 10, -4 }, { -3768, 10, -4 }, { 23, 10, -3 }, { 1444, 10, -4 }, { -626, 10, -4 }, { -2544, 10, -4 }, { 276, 10, -4 }, { -8722, 10, -4 }, { 13817, 10, -4 }, { -3092, 10, -4 }, { -6515, 10, -4 }, { 792, 10, -4 }, { 5859, 10, -4 }, { 16025, 10, -4 }, { 4638, 10, -4 }, { -2551, 10, -4 }, { 5137, 10, -4 }, { -2048, 10, -4 }, { 1796, 10, -4 }, { -30631, 10, -4 }, { 20889, 10, -4 }, { 11755, 10, -4 }, { 263, 10, -3 }, { 2188, 10, -3 }, { -7287, 10, -4 }, { -13947, 10, -4 }, { 25866, 10, -4 }, { 2835, 10, -4 }, { -5658, 10, -4 }, { 8025, 10, -4 }, { 2233, 10, -4 }, { -3337, 10, -3 }, { -27472, 10, -4 }, { -39688, 10, -4 }, { 20838, 10, -4 }, { 28768, 10, -4 }, { 22878, 10, -4 }, { 209, 10, -2 }, { 3526, 10, -4 }, { 14042, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CBF29F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1013123, 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 { 50751, 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 { "10 15 18040995189695796648", "10299344 5 17275384313440785511", "11315181 36 14201405984578456743", "11524674 6 18412831296210939979", "12166972 35 18334299764401447276", "12236239 1 17346880061605946821", "12403259 415 18187640306312974444", "12616971 3 17632573846814848844", "13533116 47 18343021091096579432", "13782708 43 18188491242904559678", "14294032 229 15481571723056847122", "14849402 71 17631450223257043816", "14856354 85 15913321429740041589", "15183329 4 17060614503964035236", "15348495 7 18335986475320012178", "15419008 47 18040994042259664157", "15419008 91 17822277020493745573", "15475509 35 17458611287086970594", "1577012 14 17132111360014584900", "17844677 252 18271810086220141088", "19489759 90 16732701636537525093", "20157964 124 18273495693907156138", "21033648 29 18040702680336387316", "21130935 74 18341056297803598619", "21267235 1 18334021561915113110", "21315759 40 16988838363438608806", "21623969 137 18411705369758430806", "220451 1 16702299040328097630", "22224240 67 18342460365657116907", "22956985 138 15432256368094641290", "2303208 19 18186524289173378434", "23081809 10 17060049371956055468", "23559900 14 17895475830565673398", "23569914 152 17041732324212951638", "2747138 104 18114471127652567713", "3004659 81 16153434964671887862", "3178227 256 18343022169165564898", "3383291 50 17386013918443991947", "34797466 226 17676493873605106892", "397830 11 18116155656490577040", "4015057 19 18200866378701324544", "5104073 3 18262233305286958377", "58083652 198 18202555181697191601", "59755656 520 17989485234529819927", "9962374 69 18343007897047353662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5191, 10, -1 }, { 2269, 10, -2 }, { 215, 10, -2 }, { 166, 10, -2 }, { 278, 10, -2 }, { 44, 10, -2 }, { 82, 10, -2 }, { -417, 10, -2 }, { -585, 10, -2 }, { -614, 10, -2 }, { -23, 10, -2 }, { 428, 10, -2 }, { 41, 10, -2 }, { 368, 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 { 1116923, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2888, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 10, 79, 17, 45, 1, 76, 19, 35, 80, 73, 15, 2, 18, 63, 21, 91, 40, 81, 25, 77, 26, 61, 96, 23, 32, 78, 106, 65, 98, 46, 54, 70, 53, 22, 16, 82, 90, 105, 101, 69, 104, 4, 94, 6, 52, 20, 14, 97, 36, 13, 71, 60, 95, 3, 49, 107, 58, 68, 93, 27, 12, 47, 51, 7, 67, 11, 83, 41, 31, 8, 74, 9, 108, 50, 59, 85, 39, 38, 43, 75, 30, 66, 34, 102, 72, 33, 44, 42, 48, 103, 55, 88, 56, 28, 29, 64, 92, 37, 62, 89, 99, 57, 86, 87, 100, 84, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.23", "11 -0.24", "12 -0.15", "13 0.08", "14 -0.15", "15 0.71", "16 -0.15", "17 0.12", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 0.28", "26 0.28", "27 0.28", "28 0.15", "29 0.15", "3 -0.36", "30 0.27", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.57", "6 0.3", "7 -0.71", "8 -0.55", "9 0.05" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 6 7 10 11 12 rings", "6 17 20 21 22 23 24 rings", "6 9 13 14 16 18 19 rings" } } }, count { heavy-atom 27, 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 7 } } }