PC-Compounds ::= { { id { id cid 60184411 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 30, 19, 53, 18, 26, 33, 9, 10, 18, 11, 14, 17, 13, 16, 21, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 13, 15, 14, 19, 40, 16, 20, 22, 24, 41, 42, 23, 43, 44, 25, 45, 46, 47, 48, 26, 49, 27, 50, 51, 28, 29, 26, 52, 54, 55, 56, 30, 57, 31, 58, 32, 32, 59, 60, 61, 62, 63 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 6, top 13, bottom 19, below 40, parity clockwise, 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 }, conformers { { x { { -56607, 10, -4 }, { -21978, 10, -4 }, { 32819, 10, -4 }, { 42052, 10, -4 }, { 2223, 10, -3 }, { -17692, 10, -4 }, { 61, 10, -3 }, { 7259, 10, -4 }, { 9922, 10, -4 }, { 19791, 10, -4 }, { -5679, 10, -4 }, { 8286, 10, -4 }, { -2744, 10, -4 }, { -16097, 10, -4 }, { 18781, 10, -4 }, { 13674, 10, -4 }, { -22341, 10, -4 }, { 32485, 10, -4 }, { -18108, 10, -4 }, { 32043, 10, -4 }, { -8175, 10, -4 }, { 21236, 10, -4 }, { 43705, 10, -4 }, { -36712, 10, -4 }, { 39697, 10, -4 }, { 34362, 10, -4 }, { 54616, 10, -4 }, { -40069, 10, -4 }, { -46671, 10, -4 }, { -53384, 10, -4 }, { -59986, 10, -4 }, { -63344, 10, -4 }, { 36021, 10, -4 }, { 11553, 10, -4 }, { 3029, 10, -4 }, { 17905, 10, -4 }, { 27757, 10, -4 }, { -407, 10, -3 }, { -7711, 10, -4 }, { -23885, 10, -4 }, { -15925, 10, -4 }, { -21922, 10, -4 }, { -26234, 10, -4 }, { -9059, 10, -4 }, { 36446, 10, -4 }, { -6539, 10, -4 }, { -18581, 10, -4 }, { -5892, 10, -4 }, { 16658, 10, -4 }, { 39795, 10, -4 }, { 47731, 10, -4 }, { 49928, 10, -4 }, { -23265, 10, -4 }, { 50913, 10, -4 }, { 62804, 10, -4 }, { 58752, 10, -4 }, { -32419, 10, -4 }, { -44218, 10, -4 }, { -67743, 10, -4 }, { -7371, 10, -3 }, { 43527, 10, -4 }, { 27523, 10, -4 }, { 33368, 10, -4 } }, y { { -11774, 10, -4 }, { -20119, 10, -4 }, { 38329, 10, -4 }, { -41982, 10, -4 }, { 27231, 10, -4 }, { 11094, 10, -4 }, { -2134, 10, -3 }, { 14873, 10, -4 }, { 22429, 10, -4 }, { 21795, 10, -4 }, { 18975, 10, -4 }, { -625, 10, -4 }, { -8285, 10, -4 }, { -3484, 10, -4 }, { -9083, 10, -4 }, { -22125, 10, -4 }, { 14012, 10, -4 }, { 34483, 10, -4 }, { -6597, 10, -4 }, { -7279, 10, -4 }, { -32817, 10, -4 }, { -33362, 10, -4 }, { 3748, 10, -3 }, { 9986, 10, -4 }, { -1844, 10, -3 }, { -31277, 10, -4 }, { 45183, 10, -4 }, { 784, 10, -4 }, { 15465, 10, -4 }, { -2943, 10, -4 }, { 11742, 10, -4 }, { 2536, 10, -4 }, { -54867, 10, -4 }, { 16291, 10, -4 }, { 30576, 10, -4 }, { 29627, 10, -4 }, { 15263, 10, -4 }, { 17774, 10, -4 }, { 29681, 10, -4 }, { -8895, 10, -4 }, { 9363, 10, -4 }, { 24822, 10, -4 }, { -55, 10, -3 }, { -4911, 10, -4 }, { 2617, 10, -4 }, { -37712, 10, -4 }, { -29779, 10, -4 }, { -39718, 10, -4 }, { -43134, 10, -4 }, { 43336, 10, -4 }, { 28066, 10, -4 }, { -1698, 10, -3 }, { -21977, 10, -4 }, { 54732, 10, -4 }, { 47344, 10, -4 }, { 39494, 10, -4 }, { -3578, 10, -4 }, { 22688, 10, -4 }, { 16016, 10, -4 }, { -363, 10, -4 }, { -62183, 10, -4 }, { -55873, 10, -4 }, { -57318, 10, -4 } }, z { { -26442, 10, -4 }, { 28773, 10, -4 }, { -17853, 10, -4 }, { -985, 10, -3 }, { -763, 10, -4 }, { 10411, 10, -4 }, { 5872, 10, -4 }, { 6559, 10, -4 }, { -6709, 10, -4 }, { 1244, 10, -3 }, { 14059, 10, -4 }, { 5235, 10, -4 }, { 8109, 10, -4 }, { 12769, 10, -4 }, { 914, 10, -4 }, { 1478, 10, -4 }, { -3139, 10, -4 }, { -6175, 10, -4 }, { 27645, 10, -4 }, { -3524, 10, -4 }, { 6672, 10, -4 }, { -2072, 10, -4 }, { 3402, 10, -4 }, { -5125, 10, -4 }, { -71, 10, -2 }, { -6365, 10, -4 }, { -3649, 10, -4 }, { -15055, 10, -4 }, { 2962, 10, -4 }, { -16899, 10, -4 }, { 1116, 10, -4 }, { -8813, 10, -4 }, { -8884, 10, -4 }, { -15616, 10, -4 }, { -9118, 10, -4 }, { 19856, 10, -4 }, { 16097, 10, -4 }, { 24858, 10, -4 }, { 12718, 10, -4 }, { 7287, 10, -4 }, { -10728, 10, -4 }, { -5052, 10, -4 }, { 31827, 10, -4 }, { 33587, 10, -4 }, { -4217, 10, -4 }, { 163, 10, -2 }, { 5504, 10, -4 }, { -1494, 10, -4 }, { -1283, 10, -4 }, { 1179, 10, -3 }, { 7291, 10, -4 }, { -10481, 10, -4 }, { 38229, 10, -4 }, { -7535, 10, -4 }, { 3287, 10, -4 }, { -12048, 10, -4 }, { -21422, 10, -4 }, { 10703, 10, -4 }, { 7403, 10, -4 }, { -10253, 10, -4 }, { -12053, 10, -4 }, { -15722, 10, -4 }, { 1457, 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 "0396575B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 912502, 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 { 61075, 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 { "10290309 65 17834974335944253096", "10305334 12 17532633828167212880", "10930396 42 18118655788068584770", "11045515 52 17977666411726783164", "11578080 2 17823717414874165396", "11763715 3 17131559327767771634", "12597179 24 18188206636184325945", "12788726 201 16964081502082391792", "13149001 5 18042138595451507563", "13540713 4 18042143075139210475", "13692114 37 17909244112219994392", "14068700 675 17986389993243179912", "14347332 77 17545885923678557606", "14713325 29 17756142646123593491", "15324884 4 17750256801540055017", "15361156 5 17330867633327356182", "15439362 3 18410011026735436461", "15775530 1 18042986417436903299", "167882 2 18410576201671411872", "20775438 99 18268407179484740263", "21033648 29 17022612071131605317", "21344244 246 18412541033418970126", "22182313 1 18042140893280096929", "23522609 53 17774459234860086473", "23559900 14 18410016520430572850", "24771293 8 18271233921021258472", "4015057 19 18263095322424116650", "4017518 198 18269558407556967300", "4409770 3 17689715685401638736", "46194498 28 18262504932441658037", "5085150 59 18124020485314505080", "57527295 17 17917712461358675113", "633830 44 18187356602960718385", "6669772 16 18339363075291411798", "6700243 42 17053324527566777678", "6898599 12 17542792362162825404", "70251023 43 18341047402941639353", "9981440 41 18193835079298944464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6393, 10, -1 }, { 117, 10, -1 }, { 634, 10, -2 }, { 183, 10, -2 }, { 1379, 10, -2 }, { 186, 10, -2 }, { 59, 10, -2 }, { -338, 10, -2 }, { -673, 10, -2 }, { -1505, 10, -2 }, { -173, 10, -2 }, { 213, 10, -2 }, { 48, 10, -2 }, { 43, 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 { 1395638, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3527, 10, -1 } } } } }, 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 { 1, 26, 25, 24, 18, 28, 7, 29, 14, 9, 19, 17, 12, 16, 21, 6, 5, 11, 23, 22, 13, 4, 15, 3, 10, 27, 20, 2, 8, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.19", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "16 -0.15", "17 0.41", "18 0.57", "19 0.28", "2 -0.68", "20 -0.15", "21 0.26", "22 -0.15", "23 0.06", "24 -0.14", "25 -0.15", "26 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.19", "31 -0.15", "32 -0.15", "33 0.28", "4 -0.36", "45 0.15", "49 0.15", "5 -0.51", "52 0.15", "53 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.81", "60 0.15", "7 0.05", "8 0.16", "9 0.22" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 2 donor", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 5 8 9 10 rings", "5 7 12 13 15 16 rings", "6 15 16 20 22 25 26 rings", "6 24 28 29 30 31 32 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }