PC-Compounds ::= { { id { id cid 60264942 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 17, 18, 19, 19, 19, 19, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 20, 21, 14, 24, 16, 25, 17, 8, 17, 34, 18, 20, 8, 9, 10, 11, 26, 27, 12, 13, 28, 29, 30, 31, 32, 33, 14, 35, 15, 36, 16, 16, 37, 18, 21, 20, 22, 23, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 41076, 10, -4 }, { -37528, 10, -4 }, { -3423, 10, -3 }, { 4324, 10, -4 }, { 7915, 10, -4 }, { 30158, 10, -4 }, { -13542, 10, -4 }, { -3415, 10, -4 }, { -19159, 10, -4 }, { -6663, 10, -4 }, { -25257, 10, -4 }, { -25902, 10, -4 }, { -17494, 10, -4 }, { -30982, 10, -4 }, { -22575, 10, -4 }, { -29318, 10, -4 }, { 10878, 10, -4 }, { 22756, 10, -4 }, { 50129, 10, -4 }, { 40063, 10, -4 }, { 27134, 10, -4 }, { 58587, 10, -4 }, { 43945, 10, -4 }, { -38796, 10, -4 }, { -32105, 10, -4 }, { 678, 10, -4 }, { -8354, 10, -4 }, { -13658, 10, -4 }, { 187, 10, -3 }, { -2842, 10, -4 }, { -32907, 10, -4 }, { -3018, 10, -3 }, { -21758, 10, -4 }, { 14153, 10, -4 }, { -26923, 10, -4 }, { -12333, 10, -4 }, { -20911, 10, -4 }, { 57253, 10, -4 }, { 23016, 10, -4 }, { 52334, 10, -4 }, { 63551, 10, -4 }, { 66304, 10, -4 }, { 36998, 10, -4 }, { 51734, 10, -4 }, { 38374, 10, -4 }, { -44268, 10, -4 }, { -2903, 10, -3 }, { -44769, 10, -4 }, { -36658, 10, -4 }, { -37171, 10, -4 }, { -21443, 10, -4 } }, y { { 15185, 10, -4 }, { 10199, 10, -4 }, { 29055, 10, -4 }, { -10452, 10, -4 }, { -18124, 10, -4 }, { -1314, 10, -4 }, { -23574, 10, -4 }, { -26999, 10, -4 }, { -9348, 10, -4 }, { -25946, 10, -4 }, { -33662, 10, -4 }, { -5922, 10, -4 }, { 116, 10, -4 }, { 6969, 10, -4 }, { 13007, 10, -4 }, { 16434, 10, -4 }, { -10476, 10, -4 }, { -1625, 10, -4 }, { 10219, 10, -4 }, { 7201, 10, -4 }, { 6635, 10, -4 }, { -2098, 10, -4 }, { 16453, 10, -4 }, { -57, 10, -4 }, { 38125, 10, -4 }, { -37053, 10, -4 }, { -27265, 10, -4 }, { -2458, 10, -3 }, { -19263, 10, -4 }, { -36203, 10, -4 }, { -31451, 10, -4 }, { -33592, 10, -4 }, { -4391, 10, -3 }, { -17741, 10, -4 }, { -13573, 10, -4 }, { -2027, 10, -4 }, { 19837, 10, -4 }, { 17657, 10, -4 }, { 8076, 10, -4 }, { -9934, 10, -4 }, { -6348, 10, -4 }, { 637, 10, -4 }, { 9494, 10, -4 }, { 19094, 10, -4 }, { 25556, 10, -4 }, { 4251, 10, -4 }, { -3211, 10, -4 }, { -847, 10, -3 }, { 47664, 10, -4 }, { 34795, 10, -4 }, { 40051, 10, -4 } }, z { { 17212, 10, -4 }, { 16905, 10, -4 }, { -3248, 10, -4 }, { 23729, 10, -4 }, { 2137, 10, -4 }, { 575, 10, -4 }, { -97, 10, -2 }, { 1578, 10, -4 }, { -7928, 10, -4 }, { -23368, 10, -4 }, { -8892, 10, -4 }, { 3792, 10, -4 }, { -18038, 10, -4 }, { 5402, 10, -4 }, { -16428, 10, -4 }, { -4708, 10, -4 }, { 13341, 10, -4 }, { 12233, 10, -4 }, { -8352, 10, -4 }, { 2056, 10, -4 }, { 22373, 10, -4 }, { -12289, 10, -4 }, { -21067, 10, -4 }, { 26735, 10, -4 }, { -1405, 10, -3 }, { -26, 10, -4 }, { 11357, 10, -4 }, { -31702, 10, -4 }, { -2497, 10, -3 }, { -24088, 10, -4 }, { -16432, 10, -4 }, { 894, 10, -4 }, { -10616, 10, -4 }, { -5871, 10, -4 }, { 11391, 10, -4 }, { -27329, 10, -4 }, { -24687, 10, -4 }, { -4516, 10, -4 }, { 32263, 10, -4 }, { -16712, 10, -4 }, { -3495, 10, -4 }, { -1956, 10, -3 }, { -25901, 10, -4 }, { -28296, 10, -4 }, { -1859, 10, -3 }, { 35187, 10, -4 }, { 30567, 10, -4 }, { 23057, 10, -4 }, { -1119, 10, -3 }, { -23173, 10, -4 }, { -15664, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039791EE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 72537, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45676, 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 { "10165383 225 18129679529469577459", "10498660 4 18266435741696490221", "10670039 82 18334573542991617700", "10764073 3 15767279970333717615", "107951 10 17202505362879137775", "11221954 11 17902500494360021961", "11578080 2 17913224066284966673", "12173636 292 18267845281470615599", "12596599 1 18198893893786151448", "12788726 201 18117815876568948031", "13083527 12 12396595068901622882", "13135754 10 18055929928749863187", "13828863 39 15936709124394400852", "13944108 23 17114379243820536932", "13994607 96 17894911862536080875", "14251751 93 18261112997659546020", "14251757 17 17346321548470156974", "14341114 328 16587748607500578968", "14468879 13 18191012410097648393", "14713325 29 18271817876990486590", "14910302 57 17487893634686035694", "15163728 17 18126287437509235133", "15183329 4 17385997409058949878", "15575132 122 18333448746849211125", "18186145 218 18060414733763175352", "20465049 17 16415485905005766363", "21475661 188 17034423883740938661", "21756936 100 17822014237699360048", "21860390 5 16902690274434965933", "21864079 5 17822284725991666924", "22907989 373 18266718329486631455", "23557571 272 17698422666347716730", "2637199 183 17203334364560708739", "312425 83 18339091488205402500", "3459 110 14490462098004517888", "392239 28 16734133277617458337", "469060 322 18117549837598970739", "5161694 15 17275384339458301042", "5252454 2 18342739593843237731", "5895379 119 18189888889908694748", "633830 44 17531240626633271098", "6523845 18 18202005399859642593", "7399639 24 16194497519597376066", "7808743 9 18408884040343896612" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49077, 10, -2 }, { 1006, 10, -2 }, { 354, 10, -2 }, { 262, 10, -2 }, { 1289, 10, -2 }, { 3, 10, -2 }, { 72, 10, -2 }, { 587, 10, -2 }, { -108, 10, -2 }, { -46, 10, -1 }, { -203, 10, -2 }, { 6, 10, -2 }, { 4, 10, -1 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1006718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 289, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 92, 22, 53, 121, 153, 55, 151, 69, 6, 108, 87, 134, 62, 95, 54, 88, 97, 32, 64, 159, 124, 122, 145, 77, 120, 113, 141, 67, 138, 91, 155, 129, 143, 80, 147, 133, 59, 45, 154, 150, 163, 146, 79, 127, 20, 24, 68, 16, 17, 131, 139, 43, 33, 106, 161, 26, 103, 19, 70, 52, 41, 72, 48, 96, 115, 148, 98, 75, 37, 25, 10, 83, 132, 94, 101, 66, 44, 137, 116, 76, 51, 14, 114, 110, 156, 35, 142, 105, 13, 111, 125, 46, 90, 89, 107, 160, 18, 157, 21, 158, 78, 81, 118, 140, 93, 162, 40, 126, 119, 38, 65, 100, 130, 128, 15, 42, 63, 27, 5, 117, 149, 57, 4, 8, 84, 136, 29, 47, 109, 31, 7, 34, 12, 123, 23, 82, 3, 73, 30, 74, 135, 49, 36, 58, 112, 50, 86, 102, 61, 144, 28, 60, 9, 71, 104, 11, 152, 39, 99, 1, 56, 85 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "26", "1 -0.08", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.15", "16 0.08", "17 0.72", "18 0.14", "19 0.18", "2 -0.36", "20 0.2", "21 -0.11", "24 0.28", "25 0.28", "3 -0.36", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "39 0.15", "4 -0.57", "5 -0.73", "6 -0.57", "7 0.14", "8 0.3", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "3 19 22 23 hydrophobe", "3 7 10 11 hydrophobe", "5 1 6 18 20 21 rings", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 } } }