PC-Compounds ::= { { id { id cid 54580399 }, 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 }, element { f, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 22, 26, 34, 58, 34, 26, 28, 54, 8, 9, 11, 12, 14, 35, 36, 10, 15, 13, 16, 37, 38, 39, 40, 41, 42, 14, 17, 43, 18, 44, 19, 45, 20, 21, 19, 22, 46, 23, 47, 24, 48, 26, 25, 49, 25, 50, 27, 51, 52, 53, 29, 30, 31, 32, 55, 33, 56, 33, 57, 34 }, order { single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 42246, 10, -4 }, { 8143, 10, -4 }, { 23324, 10, -4 }, { 85147, 10, -4 }, { 86704, 10, -4 }, { 2883, 10, -3 }, { -13731, 10, -4 }, { -24125, 10, -4 }, { -14358, 10, -4 }, { -26652, 10, -4 }, { -16866, 10, -4 }, { 47, 10, -4 }, { -38945, 10, -4 }, { -37473, 10, -4 }, { -3091, 10, -4 }, { -27183, 10, -4 }, { -52798, 10, -4 }, { -3826, 10, -4 }, { -15844, 10, -4 }, { -57911, 10, -4 }, { -60752, 10, -4 }, { 7976, 10, -4 }, { -70975, 10, -4 }, { -73817, 10, -4 }, { -78928, 10, -4 }, { 212, 10, -2 }, { -92895, 10, -4 }, { 41692, 10, -4 }, { 48143, 10, -4 }, { 47925, 10, -4 }, { 60829, 10, -4 }, { 60611, 10, -4 }, { 67063, 10, -4 }, { 80288, 10, -4 }, { -20514, 10, -4 }, { -2549, 10, -3 }, { -16769, 10, -4 }, { -9452, 10, -4 }, { -26689, 10, -4 }, { -334, 10, -4 }, { 3336, 10, -4 }, { 7805, 10, -4 }, { -46073, 10, -4 }, { 6257, 10, -4 }, { -36395, 10, -4 }, { -16651, 10, -4 }, { -51875, 10, -4 }, { -56942, 10, -4 }, { -74854, 10, -4 }, { -79917, 10, -4 }, { -93862, 10, -4 }, { -95904, 10, -4 }, { -99813, 10, -4 }, { 24952, 10, -4 }, { 43516, 10, -4 }, { 65487, 10, -4 }, { 65306, 10, -4 }, { 94067, 10, -4 } }, y { { 6087, 10, -4 }, { 35281, 10, -4 }, { 1673, 10, -3 }, { -12969, 10, -4 }, { -1267, 10, -3 }, { 13273, 10, -4 }, { -22259, 10, -4 }, { -29839, 10, -4 }, { -7267, 10, -4 }, { -1427, 10, -4 }, { -24209, 10, -4 }, { -28596, 10, -4 }, { -9705, 10, -4 }, { -23062, 10, -4 }, { 1025, 10, -4 }, { 12391, 10, -4 }, { -4541, 10, -4 }, { 14711, 10, -4 }, { 20381, 10, -4 }, { 2793, 10, -4 }, { -7016, 10, -4 }, { 23064, 10, -4 }, { 7654, 10, -4 }, { -2156, 10, -4 }, { 5179, 10, -4 }, { 17202, 10, -4 }, { 10381, 10, -4 }, { 7413, 10, -4 }, { 3926, 10, -4 }, { 5112, 10, -4 }, { -186, 10, -3 }, { -673, 10, -4 }, { -4159, 10, -4 }, { -10192, 10, -4 }, { -30984, 10, -4 }, { -39991, 10, -4 }, { -34832, 10, -4 }, { -19138, 10, -4 }, { -20191, 10, -4 }, { -39493, 10, -4 }, { -26461, 10, -4 }, { -2498, 10, -3 }, { -29614, 10, -4 }, { -3346, 10, -4 }, { 17185, 10, -4 }, { 31015, 10, -4 }, { 4769, 10, -4 }, { -12646, 10, -4 }, { 13331, 10, -4 }, { -4148, 10, -4 }, { 1969, 10, -3 }, { 12598, 10, -4 }, { 2991, 10, -4 }, { 14642, 10, -4 }, { 7562, 10, -4 }, { -4421, 10, -4 }, { -2387, 10, -4 }, { -17033, 10, -4 } }, z { { 25835, 10, -4 }, { -2004, 10, -4 }, { -20288, 10, -4 }, { 1331, 10, -3 }, { -9364, 10, -4 }, { 2501, 10, -4 }, { -6531, 10, -4 }, { 2123, 10, -4 }, { -3418, 10, -4 }, { 517, 10, -4 }, { -21532, 10, -4 }, { -3624, 10, -4 }, { 1896, 10, -4 }, { 2754, 10, -4 }, { -4917, 10, -4 }, { 3084, 10, -4 }, { 2413, 10, -4 }, { -2336, 10, -4 }, { 1693, 10, -4 }, { -8295, 10, -4 }, { 13601, 10, -4 }, { -3918, 10, -4 }, { -7814, 10, -4 }, { 14082, 10, -4 }, { 3376, 10, -4 }, { -8288, 10, -4 }, { 3897, 10, -4 }, { 2124, 10, -4 }, { 1399, 10, -3 }, { -10142, 10, -4 }, { 1359, 10, -3 }, { -1054, 10, -3 }, { 1326, 10, -4 }, { 9, 10, -2 }, { 12434, 10, -4 }, { -1822, 10, -4 }, { -24229, 10, -4 }, { -27823, 10, -4 }, { -24264, 10, -4 }, { -4794, 10, -4 }, { 6614, 10, -4 }, { -1046, 10, -3 }, { 3956, 10, -4 }, { -8268, 10, -4 }, { 6307, 10, -4 }, { 3784, 10, -4 }, { -17121, 10, -4 }, { 22089, 10, -4 }, { -1623, 10, -3 }, { 22854, 10, -4 }, { -1794, 10, -4 }, { 14193, 10, -4 }, { -266, 10, -4 }, { 11811, 10, -4 }, { -19709, 10, -4 }, { 23063, 10, -4 }, { -20193, 10, -4 }, { 12911, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340D4AF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 109283, 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 { 55903, 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 { "10299344 5 16515404071044865441", "10429389 143 13830136066117108659", "10674148 151 17821727247715999672", "10794284 68 13407347423100007743", "11135926 11 18343579626213959055", "11456790 92 18059868272506046465", "11524674 6 17846214470930240295", "11828532 37 17559953397518930795", "12107183 9 18409731802626913969", "12144603 126 18114471132438223476", "12373685 5 15626220200168435429", "12592606 108 18261110811716513875", "12758862 56 18334856142859357072", "14117953 113 18411420600599307191", "14347424 109 18201435922031373744", "14420673 8 18335140924845061427", "14675019 173 17603588556070951061", "14705955 166 16988288573122721040", "14767858 380 9511465507204077569", "14856354 85 15647058192405184491", "15131766 46 16881342573303144052", "15183329 4 18040709286423070653", "15320294 125 18333725815527495614", "15320295 40 16128372666790353801", "15849732 13 18407758144494553485", "16120349 21 18410578387719874041", "19304144 158 12103579537126345459", "19315958 150 18130223852666781392", "20105231 36 17095527296933748361", "20721686 56 18338241470658547483", "21267235 1 18333453136295231200", "21403212 168 18272090483323402463", "21781055 127 17916330297411111017", "23516275 137 16371573566392202625", "23559900 14 18268989967411819632", "23569917 315 18270682095229364919", "24893992 56 18411704327389165795", "249057 3 18333731338432755933", "3004659 81 17967249819518420604", "335352 9 18410295839370611285", "3383291 50 18413672413430360211", "34797466 226 12684811104784767618", "4017518 198 17632583755669028766", "4098825 35 14635416153470368388", "4366758 6 15841834447333625639", "439807 62 18334858282639481618", "444769 64 18411699903013857023", "5028188 123 13840270312477831131", "5104073 3 18196377150556675177", "54039377 194 17967532347104971194", "5470011 282 16877949335060610486", "57035037 87 13973693785144982961", "6058803 2 17836648896057134645", "6138700 20 18409449189467987063", "6394761 36 18131353007472986306", "6679774 75 18187358874112572275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66397, 10, -2 }, { 2504, 10, -2 }, { 279, 10, -2 }, { 145, 10, -2 }, { 1028, 10, -2 }, { 53, 10, -2 }, { -13, 10, -2 }, { 224, 10, -2 }, { -65, 10, -1 }, { -57, 10, -2 }, { 67, 10, -2 }, { 111, 10, -2 }, { 14, 10, -2 }, { -26, 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 { 1461152, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 52, 33, 57, 11, 49, 59, 65, 36, 54, 50, 12, 56, 45, 14, 24, 60, 62, 16, 29, 25, 5, 63, 39, 48, 35, 41, 43, 34, 9, 47, 64, 61, 40, 42, 46, 51, 8, 10, 67, 4, 37, 27, 2, 15, 53, 68, 18, 66, 55, 13, 3, 31, 19, 20, 21, 17, 38, 22, 6, 30, 23, 32, 44, 26, 7, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.19", "10 0.03", "13 -0.06", "14 -0.29", "15 -0.15", "16 -0.15", "17 0.03", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.48", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.63", "27 0.14", "28 0.12", "29 0.19", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.09", "34 0.63", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "6 -0.55", "7 0.14", "8 0.14", "9 -0.14" } }, { 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 { 64, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 4 5 34 anion", "3 7 11 12 hydrophobe", "6 17 20 21 23 24 25 rings", "6 28 29 30 31 32 33 rings", "6 7 8 9 10 13 14 rings", "6 9 10 15 16 18 19 rings" } } }, count { heavy-atom 34, 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 4 } } }