PC-Compounds ::= { { id { id cid 8896039 }, 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 }, element { cl, s, f, f, f, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 17, 18 }, aid2 { 16, 13, 19, 19, 19, 10, 13, 21, 8, 13, 28, 14, 29, 14, 18, 11, 12, 20, 22, 23, 24, 25, 26, 27, 16, 17, 18, 19, 17, 30, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 2473, 10, -4 }, { -40763, 10, -4 }, { 46462, 10, -4 }, { 48401, 10, -4 }, { 39629, 10, -4 }, { -31676, 10, -4 }, { -19886, 10, -4 }, { -11547, 10, -4 }, { 5993, 10, -4 }, { -4187, 10, -3 }, { -37515, 10, -4 }, { -44948, 10, -4 }, { -30505, 10, -4 }, { 1261, 10, -4 }, { 26347, 10, -4 }, { 8591, 10, -4 }, { 21288, 10, -4 }, { 18374, 10, -4 }, { 39891, 10, -4 }, { -51124, 10, -4 }, { -24383, 10, -4 }, { -4522, 10, -3 }, { -28261, 10, -4 }, { -35636, 10, -4 }, { -48255, 10, -4 }, { -5287, 10, -3 }, { -36087, 10, -4 }, { -17955, 10, -4 }, { -13763, 10, -4 }, { 27226, 10, -4 }, { 21786, 10, -4 } }, y { { 23902, 10, -4 }, { -23537, 10, -4 }, { 11273, 10, -4 }, { -10005, 10, -4 }, { -3012, 10, -4 }, { 214, 10, -3 }, { -12785, 10, -4 }, { -2512, 10, -4 }, { -12938, 10, -4 }, { 693, 10, -3 }, { 4715, 10, -4 }, { 21616, 10, -4 }, { -10708, 10, -4 }, { -1865, 10, -4 }, { -8, 10, -2 }, { 9941, 10, -4 }, { 10397, 10, -4 }, { -12117, 10, -4 }, { -635, 10, -4 }, { 1331, 10, -4 }, { 8713, 10, -4 }, { 8164, 10, -4 }, { 10156, 10, -4 }, { -5872, 10, -4 }, { 23081, 10, -4 }, { 25225, 10, -4 }, { 27877, 10, -4 }, { -21726, 10, -4 }, { 2768, 10, -4 }, { 1948, 10, -3 }, { -21157, 10, -4 } }, z { { 19238, 10, -4 }, { 207, 10, -4 }, { -5647, 10, -4 }, { -1922, 10, -4 }, { -20551, 10, -4 }, { -128, 10, -3 }, { 12312, 10, -4 }, { 15775, 10, -4 }, { 3831, 10, -4 }, { -10415, 10, -4 }, { -24842, 10, -4 }, { -777, 10, -3 }, { 3738, 10, -4 }, { 10146, 10, -4 }, { -954, 10, -4 }, { 11207, 10, -4 }, { 5558, 10, -4 }, { -1536, 10, -4 }, { -7097, 10, -4 }, { -8701, 10, -4 }, { 1317, 10, -4 }, { -31817, 10, -4 }, { -27047, 10, -4 }, { -26897, 10, -4 }, { 2572, 10, -4 }, { -1441, 10, -3 }, { -9309, 10, -4 }, { 1669, 10, -3 }, { 24116, 10, -4 }, { 6236, 10, -4 }, { -6484, 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 "0087BE2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 430062, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 37135, 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 { "10498660 4 17458890579703284125", "11046707 91 14476960082145793407", "12788726 201 17629479692562091657", "14123260 362 16515400781284604335", "14178342 30 11167678624045076545", "14251757 5 18270963432381649009", "14251764 38 17315085586671250164", "14957384 54 15504313970347670533", "17041 50 18271518779999772433", "17357779 13 18131072627708038376", "1813 80 16486709042115951385", "18186145 218 18343299301460458003", "18769570 83 17458057184117812356", "19433438 38 18408606984888754299", "19784866 170 8213877980106634682", "19784866 240 15482664715525464989", "200 152 17561367266213148250", "20645477 70 17917438674019788194", "20671657 53 17917439755971518234", "20693207 138 18126570248057108163", "20871999 31 18260827124915840243", "21202864 24 11314614011627155161", "21618674 53 15719395040256975721", "21713013 43 18200029680997918287", "21756936 100 15574717984401402729", "21864079 5 16081635683210609687", "22079108 93 14057014818720460897", "221357 26 18343013420216410333", "221490 88 17769380752847328723", "22182313 1 18198612431604458137", "22646028 28 14333121996849049277", "23402539 116 17530961384828388662", "23402655 69 18261110742458622549", "23557571 272 18334581269743245447", "23559900 14 18335135350694877794", "23598288 3 16127553582563056427", "24859131 72 10159690309737197881", "2838139 119 16878234159842761620", "3009799 131 18272080566275402288", "3268164 11 17968369156652015967", "46194498 28 18265900352806761429", "5281201 14 18337955709024406893", "5283173 99 18410007724179814640", "57100710 210 13614244750126142129", "6049 1 18268420408146658697", "621550 5 17974871745822676987", "7808743 9 17604139342819148117" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35499, 10, -2 }, { 1003, 10, -2 }, { 216, 10, -2 }, { 18, 10, -1 }, { 12, 10, -1 }, { 62, 10, -2 }, { -69, 10, -2 }, { -99, 10, -2 }, { -594, 10, -2 }, { -163, 10, -2 }, { 7, 10, -1 }, { -89, 10, -2 }, { 36, 10, -2 }, { 164, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 706031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2156, 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, 26, 23, 57, 42, 56, 43, 22, 55, 12, 41, 53, 14, 52, 45, 49, 27, 54, 50, 9, 6, 25, 20, 10, 17, 40, 48, 44, 37, 35, 11, 21, 33, 16, 19, 8, 39, 5, 46, 28, 31, 34, 30, 2, 29, 13, 32, 18, 24, 51, 47, 4, 36, 7, 3, 38, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.3", "13 0.5", "14 0.41", "15 -0.14", "16 0.18", "17 -0.15", "18 0.16", "19 1.16", "2 -0.38", "21 0.37", "28 0.37", "29 0.4", "3 -0.34", "30 0.15", "31 0.15", "4 -0.34", "5 -0.34", "6 -0.73", "7 -0.41", "8 -0.52", "9 -0.62" } }, { 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 { 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 { "7", "1 2 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 acceptor", "3 10 11 12 hydrophobe", "6 9 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 } } }