PC-Compounds ::= { { id { id cid 60193151 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 21, 14, 47, 30, 31, 7, 10, 13, 9, 12, 39, 7, 8, 9, 32, 11, 33, 10, 34, 35, 14, 36, 37, 38, 12, 15, 16, 17, 40, 41, 42, 43, 18, 44, 19, 45, 21, 22, 19, 20, 46, 25, 26, 23, 24, 48, 27, 49, 27, 50, 28, 51, 29, 52, 53, 30, 54, 30, 55, 56, 57, 58 }, order { 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, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 6, below 36, parity counterclockwise, type tetrahedral } }, 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 { { -2677, 10, -4 }, { 3268, 10, -3 }, { -66637, 10, -4 }, { 21125, 10, -4 }, { 22024, 10, -4 }, { 33712, 10, -4 }, { 20341, 10, -4 }, { 37557, 10, -4 }, { 33358, 10, -4 }, { 33662, 10, -4 }, { 8224, 10, -4 }, { 965, 10, -3 }, { 19722, 10, -4 }, { 32876, 10, -4 }, { -4637, 10, -4 }, { -1753, 10, -4 }, { 19696, 10, -4 }, { -15862, 10, -4 }, { -14411, 10, -4 }, { -28987, 10, -4 }, { 8317, 10, -4 }, { 31084, 10, -4 }, { 8327, 10, -4 }, { 31092, 10, -4 }, { -40241, 10, -4 }, { -30388, 10, -4 }, { 19714, 10, -4 }, { -52892, 10, -4 }, { -43039, 10, -4 }, { -54291, 10, -4 }, { -67347, 10, -4 }, { 4125, 10, -3 }, { 19538, 10, -4 }, { 48227, 10, -4 }, { 31879, 10, -4 }, { 42429, 10, -4 }, { 41712, 10, -4 }, { 3238, 10, -3 }, { 22414, 10, -4 }, { 10306, 10, -4 }, { 27658, 10, -4 }, { 41723, 10, -4 }, { 23935, 10, -4 }, { -556, 10, -3 }, { -821, 10, -4 }, { -22782, 10, -4 }, { 3245, 10, -3 }, { 40018, 10, -4 }, { -535, 10, -4 }, { 39956, 10, -4 }, { -39611, 10, -4 }, { -21962, 10, -4 }, { 19719, 10, -4 }, { -61618, 10, -4 }, { -4342, 10, -3 }, { -77897, 10, -4 }, { -6202, 10, -3 }, { -63962, 10, -4 } }, y { { -27171, 10, -4 }, { 50841, 10, -4 }, { -6309, 10, -4 }, { -5796, 10, -4 }, { 33702, 10, -4 }, { 14445, 10, -4 }, { 7987, 10, -4 }, { 6793, 10, -4 }, { 29617, 10, -4 }, { -7348, 10, -4 }, { 15315, 10, -4 }, { 27592, 10, -4 }, { -16048, 10, -4 }, { 36921, 10, -4 }, { 9869, 10, -4 }, { 33728, 10, -4 }, { -29911, 10, -4 }, { 16205, 10, -4 }, { 28097, 10, -4 }, { 10386, 10, -4 }, { -34769, 10, -4 }, { -37901, 10, -4 }, { -47619, 10, -4 }, { -50753, 10, -4 }, { 18607, 10, -4 }, { -3446, 10, -4 }, { -55612, 10, -4 }, { 12996, 10, -4 }, { -9059, 10, -4 }, { -838, 10, -4 }, { -20521, 10, -4 }, { 11961, 10, -4 }, { 819, 10, -3 }, { 7667, 10, -4 }, { 1016, 10, -3 }, { 32874, 10, -4 }, { -11541, 10, -4 }, { -13642, 10, -4 }, { 42699, 10, -4 }, { -14711, 10, -4 }, { -15166, 10, -4 }, { 34559, 10, -4 }, { 34333, 10, -4 }, { 738, 10, -4 }, { 43083, 10, -4 }, { 33238, 10, -4 }, { 55305, 10, -4 }, { -34271, 10, -4 }, { -514, 10, -2 }, { -56978, 10, -4 }, { 29442, 10, -4 }, { -10257, 10, -4 }, { -65617, 10, -4 }, { 19449, 10, -4 }, { -19875, 10, -4 }, { -23138, 10, -4 }, { -24158, 10, -4 }, { -25424, 10, -4 } }, z { { -2278, 10, -4 }, { 11287, 10, -4 }, { 3878, 10, -4 }, { 769, 10, -4 }, { -7757, 10, -4 }, { 2087, 10, -4 }, { 6183, 10, -4 }, { -10528, 10, -4 }, { 34, 10, -3 }, { -6722, 10, -4 }, { 555, 10, -4 }, { -6207, 10, -4 }, { 11045, 10, -4 }, { 13781, 10, -4 }, { 2251, 10, -4 }, { -11654, 10, -4 }, { 517, 10, -3 }, { -3055, 10, -4 }, { -10088, 10, -4 }, { -1281, 10, -4 }, { -127, 10, -3 }, { 6184, 10, -4 }, { -6696, 10, -4 }, { 759, 10, -4 }, { -673, 10, -4 }, { -16, 10, -3 }, { -5681, 10, -4 }, { 1058, 10, -4 }, { 1571, 10, -4 }, { 2179, 10, -4 }, { 4953, 10, -4 }, { 9716, 10, -4 }, { 17138, 10, -4 }, { -12801, 10, -4 }, { -19281, 10, -4 }, { -4909, 10, -4 }, { -55, 10, -3 }, { -15584, 10, -4 }, { -12411, 10, -4 }, { 16523, 10, -4 }, { 18595, 10, -4 }, { 19784, 10, -4 }, { 19548, 10, -4 }, { 8071, 10, -4 }, { -17136, 10, -4 }, { -14728, 10, -4 }, { 19922, 10, -4 }, { 11192, 10, -4 }, { -11706, 10, -4 }, { 1553, 10, -4 }, { -119, 10, -3 }, { -898, 10, -4 }, { -9904, 10, -4 }, { 1594, 10, -4 }, { 2301, 10, -4 }, { 6273, 10, -4 }, { 13805, 10, -4 }, { -4237, 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 "0396797F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1102375, 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 { 56039, 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 { "10074138 170 17404827807714371112", "10411042 1 17977947886714692755", "11014199 57 17835524817053096074", "11093857 51 18041859405455284838", "11115154 58 16687051893448626604", "11488393 25 18263096447726913826", "11513181 2 18056487385118483710", "13140716 1 18267015232012313872", "1361 2 18265052608220473635", "13692114 37 18055066833796686316", "13785724 45 17981899540579657415", "138480 1 18194682570777670434", "14028597 1 17774183291631759875", "14363568 33 18339647728739353274", "14790565 3 18194403531210797597", "14863182 85 18189623902346167021", "15320467 1 18409732876522478599", "15400415 2 18194964273857854257", "15419008 42 17970320717056430421", "15927050 60 18197217164307941766", "16067690 210 11413681693708016995", "16728300 4 17534868989604562864", "17492 89 18337954489939393227", "17859628 70 18411136918046420177", "17909252 39 18336268950887082481", "18365409 1 17689721187022604589", "18681886 176 18116152362594675748", "19319366 153 18200305662468480885", "1979834 28 18410287025844376009", "20028762 73 18341895246212324822", "20775530 9 17905601103832775843", "21133410 32 16232018087312789882", "21197605 99 18119254098008017195", "21344244 181 18269296671843345188", "23379529 103 17762339110957717806", "23559900 14 18193828259212709313", "3421961 26 18337670811079996233", "4015057 19 18049989005885483373", "4280585 95 17396415014627036362", "4461854 278 17832161776267336379", "4616759 239 16613608851041716082", "463206 1 17904767674029282703", "5309563 4 18194401095801083327", "5776283 40 18267040508337631860", "613672 6 17689129245992760622", "6442390 28 18267018556243550760", "653340 110 17332237010376233096", "6700243 42 16980141016200129350", "9658208 31 17981048836418433768", "9777508 108 17621029198273016688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60899, 10, -2 }, { 1088, 10, -2 }, { 801, 10, -2 }, { 98, 10, -2 }, { 2263, 10, -2 }, { 49, 10, -1 }, { 3, 10, -2 }, { 503, 10, -2 }, { 169, 10, -2 }, { -1127, 10, -2 }, { -4, 10, -2 }, { -56, 10, -2 }, { -52, 10, -2 }, { 138, 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 { 1342494, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 8, 15, 25, 32, 40, 21, 37, 39, 22, 31, 27, 34, 42, 10, 35, 20, 11, 28, 5, 23, 26, 9, 29, 38, 2, 14, 18, 41, 16, 6, 17, 43, 33, 4, 12, 24, 7, 19, 13, 3, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.27", "11 -0.14", "12 0.1", "13 0.41", "14 0.28", "15 -0.15", "16 -0.15", "17 -0.14", "19 -0.15", "2 -0.68", "21 0.19", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.08", "31 0.28", "39 0.4", "4 -0.81", "44 0.15", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.87", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "7 0.41", "9 0.37" } }, { 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "5 4 6 7 8 10 rings", "6 11 12 15 16 18 19 rings", "6 17 21 22 23 24 27 rings", "6 20 25 26 28 29 30 rings", "6 5 6 7 9 11 12 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }