PC-Compounds ::= { { id { id cid 60485615 }, 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, 47, 48, 49 }, element { s, f, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27 }, aid2 { 18, 20, 24, 14, 15, 26, 27, 9, 13, 15, 14, 18, 39, 18, 19, 10, 14, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 35, 36, 16, 17, 37, 38, 40, 41, 42, 20, 21, 43, 22, 23, 24, 44, 25, 45, 26, 26, 46, 47, 48, 49 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 14, below 28, parity any, type tetrahedral } }, 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, 47, 48, 49 }, conformers { { x { { 4845, 10, -4 }, { 4477, 10, -3 }, { -17757, 10, -4 }, { -52318, 10, -4 }, { 67437, 10, -4 }, { -43547, 10, -4 }, { -14943, 10, -4 }, { 8253, 10, -4 }, { -36895, 10, -4 }, { -40987, 10, -4 }, { -41136, 10, -4 }, { -49288, 10, -4 }, { -44043, 10, -4 }, { -22115, 10, -4 }, { -47973, 10, -4 }, { -47385, 10, -4 }, { -52821, 10, -4 }, { -883, 10, -4 }, { 20749, 10, -4 }, { 20923, 10, -4 }, { 32739, 10, -4 }, { 32965, 10, -4 }, { 44168, 10, -4 }, { 44622, 10, -4 }, { 55824, 10, -4 }, { 56051, 10, -4 }, { 78744, 10, -4 }, { -39269, 10, -4 }, { -34849, 10, -4 }, { -51206, 10, -4 }, { -30871, 10, -4 }, { -4538, 10, -3 }, { -59792, 10, -4 }, { -48943, 10, -4 }, { -50433, 10, -4 }, { -33996, 10, -4 }, { -37008, 10, -4 }, { -53428, 10, -4 }, { -19962, 10, -4 }, { -63247, 10, -4 }, { -52457, 10, -4 }, { -46974, 10, -4 }, { 29276, 10, -4 }, { 242, 10, -2 }, { 44322, 10, -4 }, { 64323, 10, -4 }, { 86897, 10, -4 }, { 76812, 10, -4 }, { 82154, 10, -4 } }, y { { -32155, 10, -4 }, { 21445, 10, -4 }, { 6772, 10, -4 }, { 26578, 10, -4 }, { 16203, 10, -4 }, { 5873, 10, -4 }, { -15422, 10, -4 }, { -7766, 10, -4 }, { -6729, 10, -4 }, { -18525, 10, -4 }, { -15167, 10, -4 }, { -2563, 10, -4 }, { 9084, 10, -4 }, { -4164, 10, -4 }, { 15465, 10, -4 }, { 11684, 10, -4 }, { 22942, 10, -4 }, { -16817, 10, -4 }, { -13263, 10, -4 }, { -26374, 10, -4 }, { -5696, 10, -4 }, { 4393, 10, -4 }, { -842, 10, -3 }, { 11758, 10, -4 }, { -1054, 10, -4 }, { 9034, 10, -4 }, { 12881, 10, -4 }, { -9362, 10, -4 }, { -27443, 10, -4 }, { -21414, 10, -4 }, { -13745, 10, -4 }, { -23544, 10, -4 }, { -4445, 10, -4 }, { -6, 10, -4 }, { 17817, 10, -4 }, { 11893, 10, -4 }, { 9667, 10, -4 }, { 2708, 10, -4 }, { -23731, 10, -4 }, { 25191, 10, -4 }, { 20213, 10, -4 }, { 32119, 10, -4 }, { -32879, 10, -4 }, { 6676, 10, -4 }, { -16079, 10, -4 }, { -3666, 10, -4 }, { 19558, 10, -4 }, { 14733, 10, -4 }, { 2643, 10, -4 } }, z { { -10205, 10, -4 }, { 18732, 10, -4 }, { 3029, 10, -4 }, { -3288, 10, -4 }, { 4019, 10, -4 }, { 2749, 10, -4 }, { -4265, 10, -4 }, { -2343, 10, -4 }, { -949, 10, -4 }, { 7896, 10, -4 }, { 22787, 10, -4 }, { 25353, 10, -4 }, { 17065, 10, -4 }, { -423, 10, -4 }, { -6435, 10, -4 }, { -21029, 10, -4 }, { -29482, 10, -4 }, { -5064, 10, -4 }, { -4446, 10, -4 }, { -8721, 10, -4 }, { -2271, 10, -4 }, { 7357, 10, -4 }, { -9788, 10, -4 }, { 9472, 10, -4 }, { -7676, 10, -4 }, { 1954, 10, -4 }, { -4026, 10, -4 }, { -11296, 10, -4 }, { 6305, 10, -4 }, { 507, 10, -3 }, { 26373, 10, -4 }, { 28433, 10, -4 }, { 22806, 10, -4 }, { 36, 10, -1 }, { 18759, 10, -4 }, { 20387, 10, -4 }, { -23866, 10, -4 }, { -2269, 10, -3 }, { -7273, 10, -4 }, { -26982, 10, -4 }, { -40079, 10, -4 }, { -28211, 10, -4 }, { -10915, 10, -4 }, { 13372, 10, -4 }, { -17501, 10, -4 }, { -13888, 10, -4 }, { -1052, 10, -4 }, { -14646, 10, -4 }, { -2146, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039AEFEF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 656141, 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 { 40597, 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 18261398861871163626", "10319926 262 17458348489783936154", "10554248 39 17917994941489355438", "10763959 59 18334012787893156748", "10930396 42 17822018640415534913", "12403259 118 17822016440316080294", "12403259 415 18410866442665960782", "12422481 6 17821445755437802076", "12596602 18 16660365909213482752", "12769317 202 18060696178648877394", "13103583 49 15430037643038065711", "13540713 4 18262812748448110887", "14528608 73 17988633078098768781", "14647877 103 17822011999921406548", "14848178 96 17988920098152597714", "14950920 106 16081377409267456207", "15081414 286 18201732751547432296", "15183329 4 15051741867472244320", "17780758 139 13479131281317115277", "19377110 9 14996580493955884583", "21033648 144 18343302552645355431", "21033648 29 18041283162725755319", "22288116 15 15267340764503667796", "23081809 10 16702304521012471638", "23559900 14 17824274699835081007", "2748736 6 18272080600587986000", "2838139 119 17131836486560857504", "312425 54 16008742481662812912", "3663271 9 16298385782075665176", "4371632 12 17272261777964709977", "4938544 92 17095519591657021253", "497634 4 17561365098035586895", "5104073 3 18260836946963143739", "6608658 132 16773515478027598225", "6679774 75 15081619223668470901", "6697151 62 17833262017591666118" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51967, 10, -2 }, { 1833, 10, -2 }, { 288, 10, -2 }, { 206, 10, -2 }, { 1759, 10, -2 }, { 62, 10, -2 }, { -13, 10, -2 }, { -1353, 10, -2 }, { -124, 10, -2 }, { -136, 10, -2 }, { 11, 10, -1 }, { -388, 10, -2 }, { -7, 10, -1 }, { 425, 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 { 1091794, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 85, 67, 19, 115, 82, 106, 111, 86, 87, 125, 63, 78, 97, 75, 47, 84, 12, 24, 83, 37, 108, 88, 61, 105, 95, 62, 72, 60, 31, 73, 14, 58, 102, 16, 17, 57, 40, 74, 53, 103, 2, 114, 6, 34, 44, 92, 27, 79, 117, 110, 4, 32, 59, 122, 68, 71, 11, 8, 22, 48, 5, 26, 107, 33, 21, 28, 98, 56, 50, 23, 89, 49, 9, 29, 116, 118, 20, 119, 25, 51, 41, 112, 55, 3, 80, 99, 54, 38, 7, 104, 123, 96, 39, 65, 45, 77, 10, 91, 94, 70, 113, 13, 64, 81, 69, 42, 15, 109, 93, 90, 18, 35, 124, 52, 76, 46, 66, 120, 121, 36, 100, 43, 101, 126, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "13 0.3", "14 0.57", "15 0.57", "16 0.06", "18 0.44", "19 0.17", "2 -0.19", "20 -0.11", "21 0.05", "22 -0.15", "23 -0.15", "24 0.19", "25 -0.15", "26 0.08", "27 0.28", "3 -0.57", "39 0.37", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.66", "7 -0.49", "8 -0.57", "9 0.36" } }, { 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 { 82, 10, -1 } }, { 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 { "8", "1 17 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 8 18 19 20 rings", "6 21 22 23 24 25 26 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }