PC-Compounds ::= { { id { id cid 6450551 }, 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 }, element { s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 11, 14, 21, 4, 8, 32, 9, 21, 26, 39, 23, 27, 8, 9, 12, 10, 15, 11, 29, 13, 13, 30, 31, 16, 17, 18, 33, 19, 21, 20, 34, 23, 35, 22, 36, 22, 37, 38, 24, 25, 40, 28, 41, 42, 43, 44, 28, 45, 46 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 33, right 18, rtop 35, rbottom 23, parity opposite, 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 }, conformers { { x { { -32724, 10, -4 }, { -66235, 10, -4 }, { 526, 10, -3 }, { 18616, 10, -4 }, { -51376, 10, -4 }, { 60507, 10, -4 }, { 10254, 10, -4 }, { -377, 10, -4 }, { 21618, 10, -4 }, { -13638, 10, -4 }, { -15988, 10, -4 }, { 7733, 10, -4 }, { -5499, 10, -4 }, { -40506, 10, -4 }, { 34897, 10, -4 }, { -51278, 10, -4 }, { -35546, 10, -4 }, { 46351, 10, -4 }, { -57064, 10, -4 }, { -41332, 10, -4 }, { -5688, 10, -3 }, { -52089, 10, -4 }, { 59908, 10, -4 }, { 70699, 10, -4 }, { 83285, 10, -4 }, { -55996, 10, -4 }, { 72904, 10, -4 }, { 84496, 10, -4 }, { -2161, 10, -3 }, { 15754, 10, -4 }, { -7422, 10, -4 }, { 551, 10, -4 }, { 35889, 10, -4 }, { -27223, 10, -4 }, { 45773, 10, -4 }, { -65454, 10, -4 }, { -37472, 10, -4 }, { -56596, 10, -4 }, { -43989, 10, -4 }, { 69688, 10, -4 }, { 92136, 10, -4 }, { -47527, 10, -4 }, { -63647, 10, -4 }, { -60214, 10, -4 }, { 73306, 10, -4 }, { 94206, 10, -4 } }, y { { 426, 10, -3 }, { -7942, 10, -4 }, { -16296, 10, -4 }, { -15157, 10, -4 }, { -20264, 10, -4 }, { 7697, 10, -4 }, { -1979, 10, -4 }, { -8643, 10, -4 }, { -6437, 10, -4 }, { -7041, 10, -4 }, { 1744, 10, -4 }, { 6814, 10, -4 }, { 8563, 10, -4 }, { 10577, 10, -4 }, { -2216, 10, -4 }, { 4064, 10, -4 }, { 22394, 10, -4 }, { -6218, 10, -4 }, { 9347, 10, -4 }, { 27676, 10, -4 }, { -8302, 10, -4 }, { 21153, 10, -4 }, { -1526, 10, -4 }, { -6684, 10, -4 }, { -1945, 10, -4 }, { -33315, 10, -4 }, { 12066, 10, -4 }, { 761, 10, -3 }, { -12494, 10, -4 }, { 12207, 10, -4 }, { 15384, 10, -4 }, { -22512, 10, -4 }, { 5066, 10, -4 }, { 27733, 10, -4 }, { -1352, 10, -3 }, { 4371, 10, -4 }, { 36878, 10, -4 }, { 25269, 10, -4 }, { -19864, 10, -4 }, { -14136, 10, -4 }, { -5689, 10, -4 }, { -40211, 10, -4 }, { -36645, 10, -4 }, { -32881, 10, -4 }, { 19513, 10, -4 }, { 11447, 10, -4 } }, z { { 18356, 10, -4 }, { 11015, 10, -4 }, { -11911, 10, -4 }, { -12808, 10, -4 }, { -1832, 10, -4 }, { 6552, 10, -4 }, { 3932, 10, -4 }, { -206, 10, -3 }, { -3154, 10, -4 }, { 2015, 10, -4 }, { 12642, 10, -4 }, { 14595, 10, -4 }, { 18839, 10, -4 }, { 3572, 10, -4 }, { -443, 10, -4 }, { -2477, 10, -4 }, { -1975, 10, -4 }, { -6582, 10, -4 }, { -14018, 10, -4 }, { -13516, 10, -4 }, { 2859, 10, -4 }, { -19537, 10, -4 }, { -3196, 10, -4 }, { -9994, 10, -4 }, { -6465, 10, -4 }, { 2318, 10, -4 }, { 9709, 10, -4 }, { 3564, 10, -4 }, { -2917, 10, -4 }, { 19539, 10, -4 }, { 27095, 10, -4 }, { -18367, 10, -4 }, { 7587, 10, -4 }, { 255, 10, -3 }, { -14628, 10, -4 }, { -18815, 10, -4 }, { -17805, 10, -4 }, { -28521, 10, -4 }, { -8793, 10, -4 }, { -1781, 10, -3 }, { -11522, 10, -4 }, { 2095, 10, -4 }, { -4736, 10, -4 }, { 12389, 10, -4 }, { 1759, 10, -3 }, { 6478, 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 "00626D7700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 721461, 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 { 45764, 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 { "100830 39 18409165510867092190", "10087517 78 17385723556467873269", "10299344 5 14189574135372350180", "11089746 13 16877947143867582380", "11103572 155 11167675273892302884", "11135926 11 17560803203895235935", "11434127 23 18341609275069084711", "11477941 20 18114455734780052989", "11991303 11 18059568135580189870", "12082328 90 17918279714157020825", "13631057 29 18341049709693057243", "13911987 19 17846771871954310581", "13914758 101 17894630340715507288", "14251764 18 15936412243470063124", "14767858 380 16988556888693922036", "14856354 85 18187930633613583655", "15064986 266 18058173830756669513", "15183329 4 15502377829266349488", "15419008 47 18412541016018620408", "15461852 350 18260555536890548318", "15849732 13 18342458158191301676", "17093844 174 8934997049512910477", "17686467 74 18115873077638932993", "19489759 90 17821452348207286961", "21150785 3 16988839476156729340", "21756936 100 16805609136416916769", "21792961 116 18202282472410855438", "23516275 137 12750702671531119716", "23522609 53 13829575431072114386", "23559900 14 17059762430034512816", "2838139 119 17240770587612618901", "445580 167 16702294672947848168", "5207 217 18060421318021905754", "54039377 194 15984811680278719877", "58260988 114 15625650748499717231", "6328613 192 15141259745003884964", "6691757 9 16371018403203821704" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55428, 10, -2 }, { 2344, 10, -2 }, { 227, 10, -2 }, { 157, 10, -2 }, { 3962, 10, -2 }, { 4, 10, -1 }, { -2, 10, -1 }, { -177, 10, -2 }, { 339, 10, -2 }, { -543, 10, -2 }, { 76, 10, -2 }, { -113, 10, -2 }, { -53, 10, -2 }, { 26, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1205661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3036, 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, 66, 14, 102, 176, 69, 55, 197, 193, 129, 6, 87, 205, 112, 219, 177, 179, 32, 171, 187, 195, 212, 182, 159, 221, 191, 99, 23, 184, 148, 203, 201, 214, 76, 65, 141, 132, 217, 37, 133, 72, 151, 131, 172, 210, 79, 82, 150, 33, 200, 83, 154, 123, 90, 218, 142, 111, 139, 175, 107, 97, 42, 121, 204, 164, 216, 58, 169, 28, 186, 173, 100, 74, 47, 117, 192, 155, 158, 110, 92, 49, 166, 174, 202, 84, 153, 105, 190, 43, 46, 96, 188, 64, 207, 194, 137, 125, 22, 39, 10, 122, 34, 222, 63, 165, 178, 213, 209, 162, 18, 115, 78, 73, 19, 124, 60, 134, 70, 215, 118, 126, 104, 140, 113, 160, 50, 183, 80, 75, 130, 48, 21, 156, 143, 108, 91, 128, 11, 15, 206, 163, 120, 181, 198, 26, 62, 138, 168, 36, 93, 4, 220, 161, 71, 13, 53, 147, 20, 24, 101, 208, 5, 94, 211, 189, 35, 17, 68, 89, 127, 152, 2, 9, 136, 145, 106, 199, 146, 27, 16, 144, 77, 57, 109, 135, 7, 167, 88, 196, 67, 116, 52, 45, 44, 25, 31, 85, 95, 185, 157, 3, 81, 8, 86, 56, 59, 170, 38, 30, 149, 12, 61, 119, 103, 54, 29, 114, 180, 98, 40, 41, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.2", "10 -0.15", "11 0.1", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.1", "16 0.09", "17 -0.15", "18 -0.18", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.54", "22 -0.15", "23 0.34", "24 -0.15", "25 -0.15", "26 0.3", "27 0.16", "28 -0.15", "29 0.15", "3 0.3", "30 0.15", "31 0.15", "32 0.27", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.71", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.73", "6 -0.62", "8 -0.15", "9 0.24" } }, { 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 { 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 { "9", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 4 7 8 9 rings", "6 14 16 17 19 20 22 rings", "6 6 23 24 25 27 28 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 28, 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 8 } } }