PC-Compounds ::= { { id { id cid 54452137 }, 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 }, element { o, o, o, o, o, o, o, o, 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, 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, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30, 30, 30, 31, 33, 34, 34, 34, 35, 36, 36, 36 }, aid2 { 12, 17, 17, 27, 23, 32, 22, 24, 33, 27, 32, 33, 14, 35, 35, 15, 16, 22, 18, 21, 32, 53, 54, 31, 16, 17, 37, 18, 38, 19, 39, 40, 20, 23, 41, 21, 24, 25, 26, 42, 43, 28, 29, 44, 45, 46, 47, 30, 29, 48, 31, 49, 50, 51, 52, 34, 55, 56, 57, 36, 58, 59, 60 }, order { single, single, single, single, single, single, double, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 11, top 16, bottom 17, below 37, parity any, type tetrahedral }, tetrahedral { center 16, above 11, top 15, bottom 18, below 38, parity any, type tetrahedral }, tetrahedral { center 17, above 1, top 2, bottom 15, below 19, parity any, type tetrahedral }, tetrahedral { center 19, above 17, top 20, bottom 23, below 41, parity any, type tetrahedral }, planar { left 14, ltop -1, lbottom 9, right 31, rtop 29, rbottom 52, parity any, type planar } }, 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 }, conformers { { x { { -15178, 10, -4 }, { -34944, 10, -4 }, { -13076, 10, -4 }, { -3041, 10, -3 }, { 4935, 10, -4 }, { -37325, 10, -4 }, { -20924, 10, -4 }, { 3291, 10, -4 }, { 62838, 10, -4 }, { 62746, 10, -4 }, { -25276, 10, -4 }, { -2169, 10, -4 }, { -10839, 10, -4 }, { 48949, 10, -4 }, { -20374, 10, -4 }, { -11089, 10, -4 }, { -21142, 10, -4 }, { -2572, 10, -4 }, { -13792, 10, -4 }, { 1295, 10, -4 }, { 6684, 10, -4 }, { -32799, 10, -4 }, { -17369, 10, -4 }, { 9839, 10, -4 }, { 20546, 10, -4 }, { -449, 10, -2 }, { -41819, 10, -4 }, { 23622, 10, -4 }, { 28963, 10, -4 }, { -56045, 10, -4 }, { 43346, 10, -4 }, { -15433, 10, -4 }, { 1874, 10, -4 }, { -3423, 10, -4 }, { 68545, 10, -4 }, { 83424, 10, -4 }, { -2285, 10, -3 }, { -6643, 10, -4 }, { -6867, 10, -4 }, { 7444, 10, -4 }, { -17073, 10, -4 }, { -28176, 10, -4 }, { -12416, 10, -4 }, { 24615, 10, -4 }, { -53017, 10, -4 }, { -42645, 10, -4 }, { -48043, 10, -4 }, { 3015, 10, -3 }, { -60787, 10, -4 }, { -61509, 10, -4 }, { -56372, 10, -4 }, { 49577, 10, -4 }, { -11786, 10, -4 }, { -6354, 10, -4 }, { -1248, 10, -3 }, { -5927, 10, -4 }, { 4202, 10, -4 }, { 85935, 10, -4 }, { 88016, 10, -4 }, { 87315, 10, -4 } }, y { { 4377, 10, -4 }, { -1911, 10, -4 }, { -22331, 10, -4 }, { 37809, 10, -4 }, { -26824, 10, -4 }, { 15564, 10, -4 }, { -43343, 10, -4 }, { -11002, 10, -4 }, { 5944, 10, -4 }, { 23603, 10, -4 }, { 26026, 10, -4 }, { 9193, 10, -4 }, { -30196, 10, -4 }, { 6398, 10, -4 }, { 13454, 10, -4 }, { 24618, 10, -4 }, { 142, 10, -3 }, { 23318, 10, -4 }, { -11062, 10, -4 }, { -9096, 10, -4 }, { 107, 10, -3 }, { 34594, 10, -4 }, { -23897, 10, -4 }, { -17077, 10, -4 }, { 3076, 10, -4 }, { 39734, 10, -4 }, { 6049, 10, -4 }, { -15015, 10, -4 }, { -4965, 10, -4 }, { 1412, 10, -4 }, { -283, 10, -3 }, { -32879, 10, -4 }, { -22408, 10, -4 }, { -33815, 10, -4 }, { 15667, 10, -4 }, { 15327, 10, -4 }, { 11325, 10, -4 }, { 30498, 10, -4 }, { 29217, 10, -4 }, { 27367, 10, -4 }, { -12349, 10, -4 }, { -25711, 10, -4 }, { -32623, 10, -4 }, { 10926, 10, -4 }, { 32467, 10, -4 }, { 41377, 10, -4 }, { 49248, 10, -4 }, { -21269, 10, -4 }, { 2191, 10, -4 }, { 7768, 10, -4 }, { -8888, 10, -4 }, { -9458, 10, -4 }, { -3695, 10, -3 }, { -21374, 10, -4 }, { -37783, 10, -4 }, { -30239, 10, -4 }, { -41594, 10, -4 }, { 17354, 10, -4 }, { 23039, 10, -4 }, { 559, 10, -3 } }, z { { -13747, 10, -4 }, { -2689, 10, -4 }, { -16164, 10, -4 }, { 22929, 10, -4 }, { 20317, 10, -4 }, { -17609, 10, -4 }, { -21351, 10, -4 }, { 3749, 10, -3 }, { -2115, 10, -4 }, { -1711, 10, -3 }, { 3445, 10, -4 }, { -11188, 10, -4 }, { -37292, 10, -4 }, { -3924, 10, -4 }, { 8346, 10, -4 }, { 5058, 10, -4 }, { -905, 10, -4 }, { -7252, 10, -4 }, { 4868, 10, -4 }, { 4423, 10, -4 }, { -3735, 10, -4 }, { 11315, 10, -4 }, { -2812, 10, -4 }, { 12142, 10, -4 }, { -3977, 10, -4 }, { 4002, 10, -4 }, { -11365, 10, -4 }, { 11755, 10, -4 }, { 3713, 10, -4 }, { -12222, 10, -4 }, { 3364, 10, -4 }, { -24635, 10, -4 }, { 33284, 10, -4 }, { 41457, 10, -4 }, { -9813, 10, -4 }, { -8002, 10, -4 }, { 18658, 10, -4 }, { 12958, 10, -4 }, { -15441, 10, -4 }, { -5421, 10, -4 }, { 15258, 10, -4 }, { -2523, 10, -4 }, { 1605, 10, -4 }, { -10311, 10, -4 }, { 4903, 10, -4 }, { -6573, 10, -4 }, { 8383, 10, -4 }, { 17804, 10, -4 }, { -2407, 10, -4 }, { -19249, 10, -4 }, { -15862, 10, -4 }, { 9647, 10, -4 }, { -44802, 10, -4 }, { -39521, 10, -4 }, { 36806, 10, -4 }, { 51485, 10, -4 }, { 42311, 10, -4 }, { 2439, 10, -4 }, { -14253, 10, -4 }, { -11084, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "033EDFA900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1160908, 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 { 51411, 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 { "10906281 52 18269271254406598749", "11049842 53 17556002590052251434", "11578080 2 16557363535422240025", "12788726 201 18341599460578897383", "13583140 156 14201389534975246788", "13757389 114 18060416950077102615", "13782708 43 15553864685439443605", "16114785 44 18335997444867082930", "19319366 153 18040988501777738642", "20642791 35 18269541879346652689", "229495 10 17171765143897126511", "4258327 124 16661788728851966348", "469060 322 14707782838750505954", "70251023 43 17192048165533495271", "7288768 16 17967544449800358048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66225, 10, -2 }, { 1189, 10, -2 }, { 491, 10, -2 }, { 321, 10, -2 }, { 2893, 10, -2 }, { 63, 10, -2 }, { -141, 10, -2 }, { -1379, 10, -2 }, { 574, 10, -2 }, { -435, 10, -2 }, { -114, 10, -2 }, { -178, 10, -2 }, { 444, 10, -2 }, { -4, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1423937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 47, 7, 31, 19, 49, 42, 9, 28, 32, 29, 38, 44, 36, 40, 24, 35, 27, 22, 45, 37, 25, 17, 15, 3, 16, 46, 20, 4, 14, 23, 43, 48, 39, 21, 34, 10, 2, 41, 30, 26, 12, 18, 8, 5, 13, 33, 6, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.26", "10 -0.57", "11 -0.36", "12 -0.49", "13 -0.8", "14 -0.51", "15 -0.05", "16 -0.05", "17 0.65", "18 0.46", "19 0.14", "2 -0.43", "20 -0.14", "21 0.1", "22 0.57", "23 0.28", "24 0.08", "25 -0.15", "26 0.06", "27 0.66", "28 -0.15", "29 0.09", "3 -0.43", "30 0.06", "31 0.3", "32 0.78", "33 0.66", "34 0.06", "35 0.66", "36 0.06", "37 0.1", "38 0.1", "4 -0.57", "44 0.15", "48 0.15", "5 -0.23", "52 0.06", "53 0.37", "54 0.37", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.09" } }, { 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 { 118, 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 { "10", "1 10 acceptor", "1 13 donor", "1 14 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 12 17 19 20 21 rings", "6 20 21 24 25 28 29 rings", "7 1 11 12 15 16 17 18 rings" } } }, count { heavy-atom 36, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }