PC-Compound ::= { id { id cid 46948517 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 25, 64, 30, 33, 9, 10, 12, 10, 17, 13, 33, 43, 26, 30, 50, 27, 34, 35, 15, 17, 13, 12, 14, 16, 36, 16, 18, 19, 20, 24, 37, 38, 21, 39, 22, 40, 23, 41, 25, 31, 25, 32, 28, 30, 29, 42, 27, 44, 45, 46, 47, 29, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -8211, 10, -4 }, { 49705, 10, -4 }, { -60294, 10, -4 }, { -16895, 10, -4 }, { -29691, 10, -4 }, { -50629, 10, -4 }, { 34428, 10, -4 }, { 58554, 10, -4 }, { -9536, 10, -4 }, { -29128, 10, -4 }, { -22283, 10, -4 }, { -13463, 10, -4 }, { -3853, 10, -3 }, { -1859, 10, -3 }, { 3851, 10, -4 }, { -35294, 10, -4 }, { -17604, 10, -4 }, { -28446, 10, -4 }, { -5248, 10, -4 }, { 14202, 10, -4 }, { -24959, 10, -4 }, { -1762, 10, -4 }, { 27134, 10, -4 }, { 643, 10, -3 }, { -11618, 10, -4 }, { 44024, 10, -4 }, { 49119, 10, -4 }, { 29713, 10, -4 }, { 19361, 10, -4 }, { 37933, 10, -4 }, { -35651, 10, -4 }, { 12575, 10, -4 }, { -60513, 10, -4 }, { 71727, 10, -4 }, { 5959, 10, -3 }, { -3769, 10, -4 }, { -41521, 10, -4 }, { -15366, 10, -4 }, { -38865, 10, -4 }, { 2594, 10, -4 }, { 12055, 10, -4 }, { -1518, 10, -4 }, { -52418, 10, -4 }, { 38927, 10, -4 }, { 52134, 10, -4 }, { 53451, 10, -4 }, { 4038, 10, -3 }, { 39708, 10, -4 }, { 21365, 10, -4 }, { 2481, 10, -3 }, { -45582, 10, -4 }, { -33822, 10, -4 }, { -35925, 10, -4 }, { 1901, 10, -3 }, { 13927, 10, -4 }, { 16149, 10, -4 }, { -69345, 10, -4 }, { 75906, 10, -4 }, { 78766, 10, -4 }, { 71408, 10, -4 }, { 66498, 10, -4 }, { 63093, 10, -4 }, { 49884, 10, -4 }, { 1338, 10, -4 } }, y { { 57187, 10, -4 }, { -21528, 10, -4 }, { 5023, 10, -4 }, { -19214, 10, -4 }, { -36204, 10, -4 }, { -16242, 10, -4 }, { -6524, 10, -4 }, { 2126, 10, -3 }, { -30636, 10, -4 }, { -23117, 10, -4 }, { 3883, 10, -4 }, { -5992, 10, -4 }, { -12761, 10, -4 }, { 17855, 10, -4 }, { -31079, 10, -4 }, { 73, 10, -4 }, { -40902, 10, -4 }, { 27061, 10, -4 }, { 21858, 10, -4 }, { -24329, 10, -4 }, { 40268, 10, -4 }, { 35065, 10, -4 }, { -24757, 10, -4 }, { -38259, 10, -4 }, { 4427, 10, -3 }, { 1637, 10, -4 }, { 12999, 10, -4 }, { -31936, 10, -4 }, { -38686, 10, -4 }, { -17721, 10, -4 }, { 4998, 10, -3 }, { 39161, 10, -4 }, { -7156, 10, -4 }, { 14885, 10, -4 }, { 34576, 10, -4 }, { -4324, 10, -4 }, { 858, 10, -3 }, { -51476, 10, -4 }, { 24098, 10, -4 }, { 14971, 10, -4 }, { -19159, 10, -4 }, { -43558, 10, -4 }, { -26106, 10, -4 }, { 5564, 10, -4 }, { -4884, 10, -4 }, { 9199, 10, -4 }, { 18962, 10, -4 }, { -32357, 10, -4 }, { -44261, 10, -4 }, { -3305, 10, -4 }, { 4536, 10, -3 }, { 53909, 10, -4 }, { 58301, 10, -4 }, { 30783, 10, -4 }, { 46987, 10, -4 }, { 42735, 10, -4 }, { -12339, 10, -4 }, { 13216, 10, -4 }, { 21152, 10, -4 }, { 5298, 10, -4 }, { 40861, 10, -4 }, { 3416, 10, -3 }, { 39661, 10, -4 }, { 58594, 10, -4 } }, z { { -11371, 10, -4 }, { -463, 10, -4 }, { 15294, 10, -4 }, { 81, 10, -4 }, { 6947, 10, -4 }, { 13473, 10, -4 }, { 8435, 10, -4 }, { 14196, 10, -4 }, { -1796, 10, -4 }, { 543, 10, -3 }, { 6, 10, -4 }, { -2619, 10, -4 }, { 8221, 10, -4 }, { -297, 10, -3 }, { -7191, 10, -4 }, { 5646, 10, -4 }, { 2497, 10, -4 }, { -6531, 10, -4 }, { -2233, 10, -4 }, { -725, 10, -4 }, { -9357, 10, -4 }, { -5057, 10, -4 }, { -5935, 10, -4 }, { -18869, 10, -4 }, { -862, 10, -3 }, { 15522, 10, -4 }, { 6777, 10, -4 }, { -17613, 10, -4 }, { -24082, 10, -4 }, { 804, 10, -4 }, { -13146, 10, -4 }, { -4219, 10, -4 }, { 16586, 10, -4 }, { 14689, 10, -4 }, { 8192, 10, -4 }, { -7134, 10, -4 }, { 7768, 10, -4 }, { 2637, 10, -4 }, { -7423, 10, -4 }, { 813, 10, -4 }, { 8596, 10, -4 }, { -24065, 10, -4 }, { 15172, 10, -4 }, { 24392, 10, -4 }, { 18904, 10, -4 }, { -2572, 10, -4 }, { 3829, 10, -4 }, { -21864, 10, -4 }, { -33184, 10, -4 }, { 8634, 10, -4 }, { -13172, 10, -4 }, { -23202, 10, -4 }, { -6032, 10, -4 }, { -1328, 10, -4 }, { 332, 10, -3 }, { -13934, 10, -4 }, { 2068, 10, -3 }, { 4693, 10, -4 }, { 20289, 10, -4 }, { 19952, 10, -4 }, { 13923, 10, -4 }, { -2186, 10, -4 }, { 8372, 10, -4 }, { -10468, 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 "02CC60A500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1038189, 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 { 55935, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value slist { "12107183 9 18124023530393908281", "12788726 201 17914021387470064455", "13561361 72 18340203119307467984", "14394314 77 17981322283779631656", "14725015 67 18269269243412806195", "15160629 57 17843114801696744957", "15406563 47 18130240349336361525", "15840311 113 17606657366660581571", "15961568 22 18266460914964470910", "16067690 210 18129956585104503730", "16110190 28 18195247719981240080", "17627616 140 16466155506633789342", "21033648 144 18334019384588824942", "21049683 118 17054424460037901585", "21796203 349 17624669290546454632", "24771293 8 18334289839269875683", "25019877 29 16808408359550747078", "474144 1 17700967748451583428", "5047190 48 18409448055602278868", "50677037 204 17326351930777141720", "5776283 40 17977376463554940942", "6036956 94 18270692965116111196", "6608658 132 17975430027236701278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67777, 10, -2 }, { 1249, 10, -2 }, { 86, 10, -1 }, { 163, 10, -2 }, { 1224, 10, -2 }, { 655, 10, -2 }, { -27, 10, -2 }, { 518, 10, -2 }, { 888, 10, -2 }, { -155, 10, -2 }, { -466, 10, -2 }, { 3, 10, -1 }, { -62, 10, -2 }, { 532, 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 { 147556, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3718, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 72, 60, 49, 59, 79, 94, 71, 97, 85, 51, 99, 10, 95, 54, 76, 29, 41, 83, 74, 82, 66, 91, 56, 55, 50, 84, 92, 80, 22, 53, 13, 38, 103, 44, 46, 34, 98, 70, 9, 108, 87, 25, 90, 62, 105, 77, 5, 67, 101, 81, 47, 31, 96, 63, 37, 69, 93, 57, 27, 43, 109, 18, 106, 8, 107, 73, 89, 102, 75, 45, 16, 24, 88, 58, 100, 19, 17, 68, 21, 104, 36, 42, 30, 86, 65, 7, 61, 4, 15, 48, 39, 33, 6, 52, 64, 28, 20, 35, 78, 2, 32, 12, 3, 40, 14, 11, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "48", "1 -0.53", "10 0.14", "11 -0.03", "12 -0.18", "13 0.15", "14 0.03", "15 0.05", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.14", "22 -0.14", "23 0.09", "24 -0.15", "25 0.08", "26 0.3", "27 0.27", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.54", "31 0.14", "32 0.14", "33 0.57", "34 0.27", "35 0.27", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.37", "57 0.06", "6 -0.54", "64 0.45", "7 -0.73", "8 -0.81", "9 -0.2" } }, { 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 { 9, 10, 0 } }, { 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 { "11", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "3 4 5 10 cation", "5 4 5 9 10 17 rings", "6 14 18 19 21 22 25 rings", "6 15 20 23 24 28 29 rings", "6 4 10 11 12 13 16 rings" } } }, count { heavy-atom 35, 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 8 } }