PC-Compounds ::= { { id { id cid 68741197 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 12, 26, 7, 8, 12, 9, 10, 14, 14, 22, 26, 27, 59, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 12, 13, 15, 43, 16, 44, 45, 17, 18, 19, 46, 47, 48, 20, 49, 23, 50, 24, 51, 21, 52, 22, 26, 53, 25, 54, 25, 55, 56, 28, 57, 58, 29, 60, 61, 30, 31, 32, 62, 33, 63, 34, 64, 34, 65, 66 }, order { double, double, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 43, parity any, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -52387, 10, -4 }, { 52824, 10, -4 }, { -34263, 10, -4 }, { -5946, 10, -4 }, { 11931, 10, -4 }, { 57548, 10, -4 }, { -28597, 10, -4 }, { -25051, 10, -4 }, { -15771, 10, -4 }, { -10884, 10, -4 }, { -56488, 10, -4 }, { -47622, 10, -4 }, { -6181, 10, -3 }, { 7719, 10, -4 }, { -67241, 10, -4 }, { -69696, 10, -4 }, { 16187, 10, -4 }, { -79453, 10, -4 }, { -64949, 10, -4 }, { 29857, 10, -4 }, { 34575, 10, -4 }, { 25285, 10, -4 }, { -89377, 10, -4 }, { -74873, 10, -4 }, { -87086, 10, -4 }, { 48793, 10, -4 }, { 71929, 10, -4 }, { 78387, 10, -4 }, { 75455, 10, -4 }, { 83979, 10, -4 }, { 6422, 10, -3 }, { 81267, 10, -4 }, { 61507, 10, -4 }, { 70031, 10, -4 }, { -35701, 10, -4 }, { -26481, 10, -4 }, { -28684, 10, -4 }, { -25161, 10, -4 }, { -17972, 10, -4 }, { -11768, 10, -4 }, { -10848, 10, -4 }, { -4523, 10, -4 }, { -5069, 10, -3 }, { -67916, 10, -4 }, { -53532, 10, -4 }, { -72591, 10, -4 }, { -78862, 10, -4 }, { -63638, 10, -4 }, { 12701, 10, -4 }, { -81586, 10, -4 }, { -5547, 10, -3 }, { 36469, 10, -4 }, { 28284, 10, -4 }, { -98869, 10, -4 }, { -73087, 10, -4 }, { -94807, 10, -4 }, { 7565, 10, -3 }, { 74458, 10, -4 }, { 53857, 10, -4 }, { 74951, 10, -4 }, { 89242, 10, -4 }, { 92752, 10, -4 }, { 57508, 10, -4 }, { 879, 10, -2 }, { 52759, 10, -4 }, { 67918, 10, -4 } }, y { { -2496, 10, -4 }, { 27971, 10, -4 }, { 5323, 10, -4 }, { 10583, 10, -4 }, { 2505, 10, -3 }, { 11183, 10, -4 }, { 10152, 10, -4 }, { 4307, 10, -4 }, { 18233, 10, -4 }, { 786, 10, -4 }, { 3053, 10, -4 }, { 1658, 10, -4 }, { 1744, 10, -3 }, { 12781, 10, -4 }, { -7573, 10, -4 }, { 20278, 10, -4 }, { 21, 10, -2 }, { -5031, 10, -4 }, { -19918, 10, -4 }, { 4141, 10, -4 }, { 16625, 10, -4 }, { 26656, 10, -4 }, { -14833, 10, -4 }, { -2972, 10, -3 }, { -27177, 10, -4 }, { 1907, 10, -3 }, { 12569, 10, -4 }, { 3746, 10, -4 }, { -10929, 10, -4 }, { -18778, 10, -4 }, { -16644, 10, -4 }, { -32344, 10, -4 }, { -30207, 10, -4 }, { -38058, 10, -4 }, { 1627, 10, -3 }, { 1251, 10, -4 }, { -3139, 10, -4 }, { 14037, 10, -4 }, { 2759, 10, -3 }, { 20833, 10, -4 }, { -9198, 10, -4 }, { 545, 10, -4 }, { 1221, 10, -4 }, { 1991, 10, -3 }, { 24611, 10, -4 }, { 30835, 10, -4 }, { 14357, 10, -4 }, { 18234, 10, -4 }, { -7778, 10, -4 }, { 4327, 10, -4 }, { -22043, 10, -4 }, { -4314, 10, -4 }, { 36642, 10, -4 }, { -12878, 10, -4 }, { -39335, 10, -4 }, { -34814, 10, -4 }, { 9932, 10, -4 }, { 23062, 10, -4 }, { 4388, 10, -4 }, { 68, 10, -2 }, { 5343, 10, -4 }, { -14435, 10, -4 }, { -10656, 10, -4 }, { -38455, 10, -4 }, { -34656, 10, -4 }, { -48619, 10, -4 } }, z { { 1903, 10, -3 }, { -10027, 10, -4 }, { 6768, 10, -4 }, { 3855, 10, -4 }, { -1517, 10, -4 }, { 5256, 10, -4 }, { -5845, 10, -4 }, { 18058, 10, -4 }, { -3863, 10, -4 }, { 13572, 10, -4 }, { -3691, 10, -4 }, { 844, 10, -3 }, { -425, 10, -3 }, { 2292, 10, -4 }, { -3517, 10, -4 }, { -16969, 10, -4 }, { 4779, 10, -4 }, { 2721, 10, -4 }, { -9595, 10, -4 }, { 3262, 10, -4 }, { -643, 10, -4 }, { -2888, 10, -4 }, { 2883, 10, -4 }, { -9434, 10, -4 }, { -3195, 10, -4 }, { -2315, 10, -4 }, { 4876, 10, -4 }, { -578, 10, -3 }, { -3837, 10, -4 }, { 3928, 10, -4 }, { -9808, 10, -4 }, { 5721, 10, -4 }, { -8016, 10, -4 }, { -251, 10, -4 }, { -11408, 10, -4 }, { -11902, 10, -4 }, { 25222, 10, -4 }, { 23122, 10, -4 }, { 1419, 10, -4 }, { -13738, 10, -4 }, { 9026, 10, -4 }, { 22506, 10, -4 }, { -12809, 10, -4 }, { 4511, 10, -4 }, { -3797, 10, -4 }, { -17266, 10, -4 }, { -17617, 10, -4 }, { -25856, 10, -4 }, { 7584, 10, -4 }, { 7769, 10, -4 }, { -14466, 10, -4 }, { 4908, 10, -4 }, { -5919, 10, -4 }, { 7786, 10, -4 }, { -14158, 10, -4 }, { -3057, 10, -4 }, { 14839, 10, -4 }, { 3011, 10, -4 }, { 11821, 10, -4 }, { -1575, 10, -3 }, { -5751, 10, -4 }, { 8647, 10, -4 }, { -15907, 10, -4 }, { 11771, 10, -4 }, { -12667, 10, -4 }, { 1146, 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 "0418E84D00000001" }, { 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 { 1016581, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 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 { "10 15 12175611868209036860", "10049733 168 17417541203137411550", "10066227 49 18410573976583011834", "10119406 146 18186522120742876483", "10319688 67 15051724283812922676", "10554248 39 18040724700950309708", "10693767 8 18336544933244329562", "11386260 185 17168146797074653796", "11497681 19 18409728465273866085", "12082328 90 18342737417107656493", "12522641 24 17703505580560794776", "12664476 115 11023830574846238080", "13008946 170 18267584796775540572", "13111901 25 17989766704784412670", "13782708 43 18409452475086703212", "13811026 1 18409445877641974375", "13947934 56 18341612582600662161", "14202775 3 18261960764987591643", "14251757 52 8574715693609810564", "14537116 161 13118002202381925718", "14617042 71 9871742512527340026", "15152005 1 17978513036820842334", "15198563 99 16877929535061222605", "1754908 1 13902187092812320254", "1768 124 18273498949534889454", "18603816 31 17131264792729547799", "19301679 30 18270962346171524560", "19841028 212 18342176657160307682", "20165401 70 18341613690517750990", "2026 5 18336546015128156386", "20771845 140 16773800282083537078", "21130935 74 18271806800686133128", "21315759 40 18202008749823785856", "21521721 280 10087641490291322300", "23569943 247 18194966240857469850", "23576562 1 14852459894975577151", "33532 11 18412544314689600902", "3711267 37 11170182126075477343", "4625314 4 18408601474951972941", "504579 68 16443066118584606015", "5718773 13 18411982442651827062", "5758199 1 10519993664220396293", "636775 72 9295300443643013655", "9831232 110 18411136892809444782", "9953998 17 12247674972858823581", "9962374 69 18410570704693287914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66804, 10, -2 }, { 3405, 10, -2 }, { 386, 10, -2 }, { 119, 10, -2 }, { 363, 10, -2 }, { 253, 10, -2 }, { 19, 10, -2 }, { 2777, 10, -2 }, { -48, 10, -1 }, { -46, 10, -1 }, { -101, 10, -2 }, { 122, 10, -2 }, { -7, 10, -2 }, { -24, 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 { 1424326, 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 { 3676, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 130, 44, 113, 133, 74, 90, 93, 80, 109, 144, 67, 121, 79, 129, 87, 50, 119, 112, 42, 97, 14, 99, 70, 77, 38, 11, 98, 146, 45, 51, 12, 8, 89, 73, 114, 55, 94, 41, 120, 37, 118, 107, 86, 116, 9, 65, 56, 27, 102, 66, 137, 140, 138, 53, 88, 124, 123, 71, 16, 103, 110, 76, 24, 143, 52, 95, 35, 81, 104, 72, 105, 84, 47, 29, 131, 145, 91, 117, 128, 40, 136, 25, 96, 46, 63, 22, 54, 69, 6, 100, 58, 61, 82, 108, 23, 142, 126, 92, 125, 48, 122, 7, 30, 127, 83, 139, 134, 4, 101, 135, 68, 111, 20, 10, 78, 26, 115, 5, 33, 64, 75, 15, 34, 36, 18, 43, 132, 19, 49, 21, 62, 17, 59, 85, 31, 106, 28, 57, 141, 32, 2, 13, 39, 60, 3 } } } } }, 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 { "46", "1 -0.57", "10 0.37", "11 0.2", "12 0.57", "14 0.41", "15 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 0.16", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.54", "27 0.3", "28 0.14", "29 -0.14", "3 -0.66", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.84", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.37", "6 -0.73", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.3", "8 0.3", "9 0.37" } }, { 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 { 112, 10, -1 } }, { 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 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 6 donor", "3 4 5 14 cation", "6 15 18 19 23 24 25 rings", "6 29 30 31 32 33 34 rings", "6 3 4 7 8 9 10 rings", "6 5 14 17 20 21 22 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }