PC-Compounds ::= { { id { id cid 1402397 }, 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 }, element { br, s, f, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 36, 6, 7, 10, 29, 22, 18, 20, 11, 12, 15, 13, 14, 16, 17, 45, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 17, 18, 22, 23, 20, 19, 21, 24, 21, 25, 26, 27, 46, 28, 47, 30, 48, 31, 49, 31, 50, 30, 51, 32, 33, 52, 53, 34, 54, 35, 55, 36, 56, 36, 57 }, order { single, double, double, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -47598, 10, -4 }, { 13959, 10, -4 }, { -42638, 10, -4 }, { 21887, 10, -4 }, { 41068, 10, -4 }, { 21819, 10, -4 }, { 16728, 10, -4 }, { 3715, 10, -4 }, { -24291, 10, -4 }, { 13541, 10, -4 }, { -2858, 10, -4 }, { -452, 10, -3 }, { -17761, 10, -4 }, { -16144, 10, -4 }, { 16975, 10, -4 }, { -37811, 10, -4 }, { 22349, 10, -4 }, { 26228, 10, -4 }, { 40792, 10, -4 }, { 36801, 10, -4 }, { 45901, 10, -4 }, { -47038, 10, -4 }, { -42875, 10, -4 }, { 49559, 10, -4 }, { 59726, 10, -4 }, { -6058, 10, -3 }, { -56417, 10, -4 }, { 63336, 10, -4 }, { -2988, 10, -4 }, { 68409, 10, -4 }, { -65268, 10, -4 }, { -7002, 10, -4 }, { -11892, 10, -4 }, { -20365, 10, -4 }, { -25256, 10, -4 }, { -29493, 10, -4 }, { -1738, 10, -4 }, { 1788, 10, -4 }, { -9039, 10, -4 }, { 1485, 10, -4 }, { -19061, 10, -4 }, { -22147, 10, -4 }, { -1231, 10, -3 }, { -2212, 10, -3 }, { 4261, 10, -4 }, { -36243, 10, -4 }, { 4587, 10, -3 }, { 63911, 10, -4 }, { -67469, 10, -4 }, { -60067, 10, -4 }, { 70111, 10, -4 }, { 79135, 10, -4 }, { -7581, 10, -3 }, { -65, 10, -4 }, { -8795, 10, -4 }, { -23508, 10, -4 }, { -32245, 10, -4 } }, y { { -45931, 10, -4 }, { -27688, 10, -4 }, { 5228, 10, -4 }, { 30835, 10, -4 }, { -17676, 10, -4 }, { -38141, 10, -4 }, { -23668, 10, -4 }, { 11714, 10, -4 }, { 18586, 10, -4 }, { -14072, 10, -4 }, { 1665, 10, -3 }, { 10415, 10, -4 }, { 13221, 10, -4 }, { 20351, 10, -4 }, { 8439, 10, -4 }, { 21904, 10, -4 }, { -35, 10, -2 }, { 1968, 10, -3 }, { 17157, 10, -4 }, { -652, 10, -3 }, { 4543, 10, -4 }, { 15093, 10, -4 }, { 32245, 10, -4 }, { 27598, 10, -4 }, { 2333, 10, -4 }, { 18443, 10, -4 }, { 35593, 10, -4 }, { 25376, 10, -4 }, { -32703, 10, -4 }, { 12766, 10, -4 }, { 28691, 10, -4 }, { -4156, 10, -3 }, { -27676, 10, -4 }, { -45522, 10, -4 }, { -31639, 10, -4 }, { -40563, 10, -4 }, { 2754, 10, -3 }, { 12302, 10, -4 }, { 466, 10, -4 }, { 12, 10, -1 }, { 2346, 10, -4 }, { 17462, 10, -4 }, { 30624, 10, -4 }, { 18692, 10, -4 }, { -11386, 10, -4 }, { 37928, 10, -4 }, { 37528, 10, -4 }, { -7417, 10, -4 }, { 13069, 10, -4 }, { 43593, 10, -4 }, { 3349, 10, -3 }, { 11057, 10, -4 }, { 31302, 10, -4 }, { -4547, 10, -3 }, { -20669, 10, -4 }, { -52468, 10, -4 }, { -27655, 10, -4 } }, z { { -563, 10, -4 }, { 1934, 10, -4 }, { 14548, 10, -4 }, { 4229, 10, -4 }, { -754, 10, -3 }, { -4344, 10, -4 }, { 15594, 10, -4 }, { -1901, 10, -4 }, { -1748, 10, -4 }, { -8052, 10, -4 }, { 10198, 10, -4 }, { -1392, 10, -3 }, { 10212, 10, -4 }, { -13787, 10, -4 }, { -1969, 10, -4 }, { -1673, 10, -4 }, { -4802, 10, -4 }, { 1514, 10, -4 }, { 1622, 10, -4 }, { -4833, 10, -4 }, { -1437, 10, -4 }, { 661, 10, -3 }, { -9889, 10, -4 }, { 4837, 10, -4 }, { -1292, 10, -4 }, { 6672, 10, -4 }, { -9826, 10, -4 }, { 4975, 10, -4 }, { 124, 10, -3 }, { 1916, 10, -4 }, { -1546, 10, -4 }, { -8598, 10, -4 }, { 10559, 10, -4 }, { -9137, 10, -4 }, { 10022, 10, -4 }, { 173, 10, -4 }, { 10831, 10, -4 }, { 19134, 10, -4 }, { -14515, 10, -4 }, { -22957, 10, -4 }, { 105, 10, -2 }, { 19326, 10, -4 }, { -14102, 10, -4 }, { -22837, 10, -4 }, { -11267, 10, -4 }, { -16372, 10, -4 }, { 7262, 10, -4 }, { -3642, 10, -4 }, { 13122, 10, -4 }, { -162, 10, -2 }, { 7471, 10, -4 }, { 2029, 10, -4 }, { -1491, 10, -4 }, { -15976, 10, -4 }, { 1825, 10, -3 }, { -16885, 10, -4 }, { 17332, 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 "0015661D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1151789, 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 { 66017, 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 { "10050765 1 18267021834110537108", "10190206 1 18263915708490741318", "10675989 125 17834113048661098809", "10864689 126 18194129520939806908", "1100329 8 18265326202096129170", "11513181 2 18272935994944331207", "11991303 11 18408044034766340084", "12156800 1 18124285415333335283", "12522641 33 18336259052069074981", "12788726 201 17902500821072494408", "12977781 61 17844834583726514606", "13140716 1 18410007711922367658", "13383665 225 18045236075143745620", "1361 2 18265894666570832393", "13692114 37 18270663325330016219", "14028597 1 17535159440625104578", "140371 6 17613157786076359772", "14681490 219 18124309678010303919", "15276724 80 18054232300171033686", "15400415 2 18338516310100832909", "15483637 11 18411136978529851391", "15484559 13 17979914913248484047", "15664445 248 17548697383320490471", "15927050 60 18411133623859706391", "15968369 153 17912905460619460951", "16993438 75 18337391651328314451", "19301679 30 17975421522378911914", "19319366 153 18200302204639967404", "20642791 13 18264487467654396430", "21049683 118 18266433521873872704", "21133410 38 18130234766632854523", "21792965 96 18195832836846477436", "23559900 14 17832418701379599041", "23576562 1 18117009965038146332", "38695281 34 18337670815380407241", "4058900 60 18268153058648218281", "4340502 62 18337393742560675580", "4403749 210 18336823194794588672", "469060 322 17096078207582726926", "5080951 261 17823958203636671928", "5171179 24 17627784537267623113", "5309563 4 17330269468757193967", "59520647 119 18410291441857018639", "653340 110 18267579302619747194", "7399639 24 18042400223131649260", "9777508 108 18339918332895251552" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 70496, 10, -2 }, { 1452, 10, -2 }, { 711, 10, -2 }, { 113, 10, -2 }, { 615, 10, -2 }, { 711, 10, -2 }, { -3, 10, -2 }, { -1339, 10, -2 }, { -88, 10, -2 }, { -106, 10, -1 }, { 84, 10, -2 }, { -64, 10, -2 }, { -1, 10, -2 }, { 125, 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 { 1528668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 39, 10, 1 } } } } }, 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 { 1, 39, 45, 10, 23, 14, 47, 31, 41, 30, 6, 5, 7, 43, 35, 32, 46, 25, 48, 27, 20, 36, 26, 37, 44, 12, 16, 15, 13, 21, 17, 40, 24, 28, 19, 11, 4, 33, 18, 38, 22, 42, 3, 29, 34, 8, 9, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.11", "10 -0.75", "11 0.37", "12 0.37", "13 0.37", "14 0.37", "15 0.11", "16 0.1", "17 0.21", "18 0.47", "19 0.09", "2 1.45", "20 0.47", "21 0.09", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.11", "4 -0.57", "45 0.42", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.65", "7 -0.65", "8 -0.84", "9 -0.84" } }, { 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 { 62, 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 { "13", "1 1 hydrophobe", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 cation", "6 15 17 18 19 20 21 rings", "6 16 22 23 26 27 31 rings", "6 19 21 24 25 28 30 rings", "6 29 32 33 34 35 36 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 36, 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 3 } } }