PC-Compounds ::= { { id { id cid 16037745 }, 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, 65, 66, 67, 68, 69 }, element { s, n, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34, 36, 36, 37 }, aid2 { 35, 36, 10, 13, 14, 15, 16, 20, 23, 26, 25, 26, 7, 27, 60, 29, 61, 32, 34, 65, 35, 37, 11, 12, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 18, 45, 46, 47, 48, 49, 50, 19, 51, 52, 19, 53, 54, 55, 56, 21, 22, 23, 57, 24, 58, 25, 25, 59, 27, 28, 29, 30, 31, 32, 62, 33, 63, 33, 64, 35, 66, 67, 37, 68, 69 }, order { single, single, single, single, single, single, single, single, double, single, double, single, 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, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 26, ltop 4, lbottom 5, right 27, rtop 6, rbottom 28, parity same, type planar } }, 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, 65, 66, 67, 68, 69 }, conformers { { x { { 72263, 10, -4 }, { -73166, 10, -4 }, { -35545, 10, -4 }, { 11164, 10, -4 }, { 6279, 10, -4 }, { 35234, 10, -4 }, { 4852, 10, -3 }, { 53612, 10, -4 }, { 56276, 10, -4 }, { -6108, 10, -3 }, { -48699, 10, -4 }, { -59968, 10, -4 }, { -85088, 10, -4 }, { -74111, 10, -4 }, { -3587, 10, -3 }, { -46952, 10, -4 }, { -97781, 10, -4 }, { -86446, 10, -4 }, { -9919, 10, -3 }, { -24895, 10, -4 }, { -12321, 10, -4 }, { -27698, 10, -4 }, { -1503, 10, -4 }, { -1844, 10, -3 }, { -4603, 10, -4 }, { 16004, 10, -4 }, { 28981, 10, -4 }, { 39925, 10, -4 }, { 51776, 10, -4 }, { 40316, 10, -4 }, { 64037, 10, -4 }, { 52758, 10, -4 }, { 64467, 10, -4 }, { 6594, 10, -3 }, { 63967, 10, -4 }, { 64983, 10, -4 }, { 56854, 10, -4 }, { -61514, 10, -4 }, { -48501, 10, -4 }, { -48396, 10, -4 }, { -6799, 10, -3 }, { -60395, 10, -4 }, { -85998, 10, -4 }, { -84916, 10, -4 }, { -65722, 10, -4 }, { -7437, 10, -3 }, { -35312, 10, -4 }, { -2745, 10, -3 }, { -46444, 10, -4 }, { -4706, 10, -3 }, { -97526, 10, -4 }, { -106562, 10, -4 }, { -8719, 10, -3 }, { -85398, 10, -4 }, { -10117, 10, -3 }, { -107749, 10, -4 }, { -9598, 10, -4 }, { -38014, 10, -4 }, { -2085, 10, -3 }, { 30124, 10, -4 }, { 55053, 10, -4 }, { 31434, 10, -4 }, { 73058, 10, -4 }, { 74191, 10, -4 }, { 44999, 10, -4 }, { 7044, 10, -3 }, { 73063, 10, -4 }, { 66932, 10, -4 }, { 51072, 10, -4 } }, y { { 4402, 10, -3 }, { 11279, 10, -4 }, { -3034, 10, -4 }, { -14289, 10, -4 }, { -36968, 10, -4 }, { -41804, 10, -4 }, { -40652, 10, -4 }, { 14283, 10, -4 }, { 43456, 10, -4 }, { 9565, 10, -4 }, { 13423, 10, -4 }, { -4959, 10, -4 }, { 7606, 10, -4 }, { 25075, 10, -4 }, { 10856, 10, -4 }, { -7203, 10, -4 }, { 887, 10, -3 }, { 26912, 10, -4 }, { 22886, 10, -4 }, { -11235, 10, -4 }, { -6515, 10, -4 }, { -25547, 10, -4 }, { -16048, 10, -4 }, { -3496, 10, -3 }, { -30457, 10, -4 }, { -27097, 10, -4 }, { -29712, 10, -4 }, { -19745, 10, -4 }, { -27152, 10, -4 }, { -6037, 10, -4 }, { -20956, 10, -4 }, { 272, 10, -4 }, { -7091, 10, -4 }, { 21442, 10, -4 }, { 36259, 10, -4 }, { 58756, 10, -4 }, { 56501, 10, -4 }, { 16097, 10, -4 }, { 24066, 10, -4 }, { 772, 10, -3 }, { -7683, 10, -4 }, { -11862, 10, -4 }, { 13789, 10, -4 }, { -2869, 10, -4 }, { 27705, 10, -4 }, { 32277, 10, -4 }, { 17573, 10, -4 }, { 13342, 10, -4 }, { -17532, 10, -4 }, { -1053, 10, -4 }, { 1536, 10, -4 }, { 6528, 10, -4 }, { 37365, 10, -4 }, { 20844, 10, -4 }, { 30029, 10, -4 }, { 23284, 10, -4 }, { 3907, 10, -4 }, { -28928, 10, -4 }, { -45439, 10, -4 }, { -50433, 10, -4 }, { -48161, 10, -4 }, { -167, 10, -4 }, { -26564, 10, -4 }, { -2323, 10, -4 }, { 19253, 10, -4 }, { 20041, 10, -4 }, { 17643, 10, -4 }, { 68052, 10, -4 }, { 64095, 10, -4 } }, z { { -1315, 10, -3 }, { 346, 10, -3 }, { -8924, 10, -4 }, { -1529, 10, -4 }, { 505, 10, -4 }, { 4941, 10, -4 }, { 7135, 10, -4 }, { 457, 10, -4 }, { 7156, 10, -4 }, { -4597, 10, -4 }, { 3594, 10, -4 }, { -9396, 10, -4 }, { -431, 10, -3 }, { 8437, 10, -4 }, { -4317, 10, -4 }, { -17096, 10, -4 }, { 4131, 10, -4 }, { 17292, 10, -4 }, { 9957, 10, -4 }, { -6571, 10, -4 }, { -5491, 10, -4 }, { -525, 10, -3 }, { -2966, 10, -4 }, { -294, 10, -3 }, { -1671, 10, -4 }, { 603, 10, -4 }, { 2586, 10, -4 }, { 283, 10, -3 }, { 5315, 10, -4 }, { 1146, 10, -4 }, { 6482, 10, -4 }, { 2116, 10, -4 }, { 4773, 10, -4 }, { 1353, 10, -4 }, { -458, 10, -4 }, { -8256, 10, -4 }, { 2654, 10, -4 }, { -13437, 10, -4 }, { 612, 10, -3 }, { 12974, 10, -4 }, { -16318, 10, -4 }, { -869, 10, -4 }, { -13335, 10, -4 }, { -7423, 10, -4 }, { 1493, 10, -3 }, { 155, 10, -4 }, { -12973, 10, -4 }, { 2241, 10, -4 }, { -20677, 10, -4 }, { -26197, 10, -4 }, { 12293, 10, -4 }, { -1996, 10, -4 }, { 20501, 10, -4 }, { 26378, 10, -4 }, { 1872, 10, -4 }, { 16783, 10, -4 }, { -6595, 10, -4 }, { -5504, 10, -4 }, { -1764, 10, -4 }, { 6213, 10, -4 }, { 5459, 10, -4 }, { -848, 10, -4 }, { 8654, 10, -4 }, { 5646, 10, -4 }, { -1548, 10, -4 }, { 11268, 10, -4 }, { -6078, 10, -4 }, { -13408, 10, -4 }, { 7743, 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 "00F4B77100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118865, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 83097, 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 18261395478239274611", "10066227 49 9367340436767370725", "10675989 125 18409443709691136656", "11374522 155 18410577280299345609", "11374522 174 18043823185316715612", "11399510 152 16082189828312502600", "11479125 193 18336830891686992888", "11828042 53 17687472674026271044", "11966995 178 18411427189464293596", "1200032 147 18114460171887314776", "12013929 29 18413387652956584276", "12539765 74 17988646255597270279", "12925494 130 18337950207392775522", "13008946 62 18130516305089699975", "13726171 33 18117553153598650720", "13944108 23 18412828015235233680", "14394314 77 18338517542587733085", "14849402 71 18341892983719361273", "15145343 34 17986945439446182401", "15160630 1 18200036278220672985", "15198563 99 13326574026090243563", "15347591 1 18337390569345306458", "15357212 105 18337393845850439104", "15400415 2 18191295182328120550", "15419008 91 17604138235102565173", "15840311 113 18338519642546652719", "16067689 134 18338241595376493660", "16758388 162 18189045400790875322", "16993427 108 11097851913156100759", "17899979 129 18409166654156704036", "18393751 57 18187082820022742215", "19053607 189 18195514025798268608", "19302320 297 18336257978041985946", "19304671 126 18130517422350993300", "19309040 13 18270398412332807822", "19841028 212 8430314641016855929", "20691028 202 18341045328456611112", "20766409 102 18266177426328275695", "21057603 30 18058733649215599768", "21792964 463 17771923644659740761", "23522609 53 18060143116042324835", "23569914 152 9725696452799021403", "3525247 18 17624123202878367528", "3711267 37 17988928838638139145", "4258327 124 18273217508706770995", "4366758 26 18270968943030723865", "4760202 70 18341320198480710927", "5758199 1 18269835321025597683", "5951187 136 18343027701251923094", "59584819 99 18339088069512642345", "6036956 94 18411989091071908224", "6176135 31 18336532928963997296", "636783 97 18199476630580969105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72544, 10, -2 }, { 3103, 10, -2 }, { 773, 10, -2 }, { 106, 10, -2 }, { 4867, 10, -2 }, { 739, 10, -2 }, { 7, 10, -2 }, { 404, 10, -1 }, { -592, 10, -2 }, { -2103, 10, -2 }, { -29, 10, -2 }, { 111, 10, -2 }, { 51, 10, -2 }, { -535, 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 { 1588619, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 395, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 9, 51, 44, 1, 75, 32, 33, 53, 77, 8, 10, 46, 73, 7, 16, 12, 59, 55, 61, 71, 45, 20, 54, 14, 67, 63, 21, 50, 66, 30, 29, 28, 19, 24, 65, 68, 62, 78, 5, 56, 52, 38, 72, 58, 36, 15, 2, 11, 74, 57, 34, 49, 64, 76, 6, 31, 35, 42, 4, 27, 60, 40, 47, 13, 79, 39, 22, 26, 69, 48, 43, 41, 25, 23, 17, 70, 18, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "10 0.27", "13 0.27", "14 0.27", "15 0.37", "16 0.37", "2 -0.81", "20 0.1", "21 -0.14", "22 -0.15", "23 0.44", "24 -0.14", "25 0.44", "26 0.34", "27 0.07", "28 0.03", "29 0.1", "3 -0.84", "30 -0.15", "31 -0.15", "32 0.1", "33 -0.15", "34 0.55", "35 0.2", "36 -0.11", "37 0.08", "4 -0.62", "5 -0.62", "57 0.15", "58 0.15", "59 0.15", "6 -0.5", "60 0.4", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "65 0.4", "68 0.15", "69 0.15", "7 -0.5", "8 -0.87", "9 -0.57" } }, { 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 { 78, 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 { "16", "1 2 cation", "1 3 cation", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 cation", "1 8 donor", "1 9 acceptor", "5 1 9 35 36 37 rings", "5 4 5 23 25 26 rings", "5 6 7 27 28 29 rings", "6 2 13 14 17 18 19 rings", "6 20 21 22 23 24 25 rings", "6 28 29 30 31 32 33 rings", "6 3 10 11 12 15 16 rings" } } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } } }