PC-Compounds ::= { { id { id cid 20101086 }, 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 { s, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 12, 19, 24, 29, 23, 7, 8, 11, 9, 10, 12, 12, 23, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 14, 21, 44, 22, 45, 16, 17, 42, 43, 18, 46, 47, 20, 48, 49, 24, 50, 51, 23, 26, 27, 52, 53, 25, 54, 25, 55, 56, 57, 58, 28, 59, 60, 61, 62, 30, 31, 32, 33, 32, 63, 33, 64, 65, 66 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 19, ltop 1, lbottom 23, right 26, rtop 28, rbottom 59, parity same, 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, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -9778, 10, -4 }, { 54687, 10, -4 }, { -1991, 10, -3 }, { -52823, 10, -4 }, { -3521, 10, -3 }, { -30154, 10, -4 }, { -42398, 10, -4 }, { -54007, 10, -4 }, { -30717, 10, -4 }, { -48975, 10, -4 }, { -61332, 10, -4 }, { -2693, 10, -3 }, { -66553, 10, -4 }, { -64647, 10, -4 }, { 79802, 10, -4 }, { 71338, 10, -4 }, { 84493, 10, -4 }, { 67133, 10, -4 }, { -6634, 10, -4 }, { 93559, 10, -4 }, { -75087, 10, -4 }, { -73181, 10, -4 }, { -1934, 10, -3 }, { 58358, 10, -4 }, { -78401, 10, -4 }, { 5483, 10, -4 }, { 98515, 10, -4 }, { 18228, 10, -4 }, { 42674, 10, -4 }, { 23189, 10, -4 }, { 2549, 10, -3 }, { 35412, 10, -4 }, { 37714, 10, -4 }, { -38477, 10, -4 }, { -46647, 10, -4 }, { -64455, 10, -4 }, { -4821, 10, -3 }, { -25899, 10, -4 }, { -23437, 10, -4 }, { -55344, 10, -4 }, { -49687, 10, -4 }, { 74038, 10, -4 }, { 88582, 10, -4 }, { -64053, 10, -4 }, { -60876, 10, -4 }, { 77049, 10, -4 }, { 62442, 10, -4 }, { 89872, 10, -4 }, { 75731, 10, -4 }, { 61706, 10, -4 }, { 75981, 10, -4 }, { 102181, 10, -4 }, { 88106, 10, -4 }, { -79126, 10, -4 }, { -75792, 10, -4 }, { 49565, 10, -4 }, { 63864, 10, -4 }, { -85045, 10, -4 }, { 6243, 10, -4 }, { 9014, 10, -3 }, { 104954, 10, -4 }, { 104308, 10, -4 }, { 17648, 10, -4 }, { 21785, 10, -4 }, { 39229, 10, -4 }, { 43178, 10, -4 } }, y { { 17339, 10, -4 }, { 1449, 10, -3 }, { 53413, 10, -4 }, { -13064, 10, -4 }, { 9663, 10, -4 }, { 32719, 10, -4 }, { -12293, 10, -4 }, { -1913, 10, -4 }, { -3694, 10, -4 }, { 11055, 10, -4 }, { -24053, 10, -4 }, { 20347, 10, -4 }, { -27973, 10, -4 }, { -3114, 10, -3 }, { -27651, 10, -4 }, { -17359, 10, -4 }, { -39276, 10, -4 }, { -5887, 10, -4 }, { 34044, 10, -4 }, { -49173, 10, -4 }, { -3898, 10, -3 }, { -42145, 10, -4 }, { 41336, 10, -4 }, { 42, 10, -2 }, { -46065, 10, -4 }, { 39961, 10, -4 }, { -60109, 10, -4 }, { 33362, 10, -4 }, { 20708, 10, -4 }, { 32213, 10, -4 }, { 28184, 10, -4 }, { 25885, 10, -4 }, { 21857, 10, -4 }, { -2226, 10, -3 }, { -804, 10, -3 }, { -363, 10, -4 }, { -4162, 10, -4 }, { -8524, 10, -4 }, { -3234, 10, -4 }, { 13823, 10, -4 }, { 19105, 10, -4 }, { -3165, 10, -3 }, { -22639, 10, -4 }, { -22764, 10, -4 }, { -28257, 10, -4 }, { -13388, 10, -4 }, { -22283, 10, -4 }, { -35216, 10, -4 }, { -4458, 10, -3 }, { -9789, 10, -4 }, { -793, 10, -4 }, { -43887, 10, -4 }, { -53707, 10, -4 }, { -42055, 10, -4 }, { -47644, 10, -4 }, { -1149, 10, -4 }, { 861, 10, -3 }, { -54634, 10, -4 }, { 50704, 10, -4 }, { -65769, 10, -4 }, { -67097, 10, -4 }, { -55883, 10, -4 }, { 36201, 10, -4 }, { 29061, 10, -4 }, { 25016, 10, -4 }, { 18212, 10, -4 } }, z { { -45, 10, -4 }, { 7229, 10, -4 }, { -6601, 10, -4 }, { 26, 10, -4 }, { -1571, 10, -4 }, { -4551, 10, -4 }, { -10233, 10, -4 }, { 9449, 10, -4 }, { -5403, 10, -4 }, { 3105, 10, -4 }, { 802, 10, -4 }, { -2322, 10, -4 }, { 13129, 10, -4 }, { -10746, 10, -4 }, { 3767, 10, -4 }, { -3756, 10, -4 }, { -5031, 10, -4 }, { 5419, 10, -4 }, { -2253, 10, -4 }, { 2297, 10, -4 }, { 13908, 10, -4 }, { -9968, 10, -4 }, { -4713, 10, -4 }, { -1857, 10, -4 }, { 2361, 10, -4 }, { -1873, 10, -4 }, { -7044, 10, -4 }, { 484, 10, -4 }, { 5006, 10, -4 }, { 13471, 10, -4 }, { -1024, 10, -3 }, { 15732, 10, -4 }, { -7979, 10, -4 }, { -12605, 10, -4 }, { -19411, 10, -4 }, { 12409, 10, -4 }, { 18486, 10, -4 }, { 3191, 10, -4 }, { -13592, 10, -4 }, { -5385, 10, -4 }, { 10518, 10, -4 }, { 12202, 10, -4 }, { 8029, 10, -4 }, { 22331, 10, -4 }, { -2052, 10, -3 }, { -12234, 10, -4 }, { -7865, 10, -4 }, { -1369, 10, -3 }, { -8962, 10, -4 }, { 14123, 10, -4 }, { 944, 10, -3 }, { 6524, 10, -4 }, { 10653, 10, -4 }, { 23509, 10, -4 }, { -18962, 10, -4 }, { -5679, 10, -4 }, { -10246, 10, -4 }, { 2966, 10, -4 }, { -3416, 10, -4 }, { -11245, 10, -4 }, { -1611, 10, -4 }, { -15315, 10, -4 }, { 21934, 10, -4 }, { -20426, 10, -4 }, { 25869, 10, -4 }, { -16626, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0132B7DE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946178, 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 { 50746, 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 { "10209105 3 18409445895692508983", "10258705 36 18269836407826520386", "11463208 1 18198346148740138566", "11478447 30 18335975372867650498", "117089 54 18408044026482204330", "11761917 116 18410017629091077268", "12013929 27 18260269625660767436", "12061779 8 13325435090893704552", "12124843 1 17822010904731041398", "12717326 120 18198632022095553254", "12975358 362 10087356810915788814", "13165053 103 18271513278948448631", "13383668 90 17462013055467114868", "13533116 47 17762056941299137665", "1361 4 18409730682047021216", "13782708 43 18343017804983101968", "14201967 108 18409719656603053538", "14344974 204 18411136901547468350", "15152005 1 18411136939886202142", "15152005 304 18263935495253061034", "15152005 77 18340759442322232159", "155225 6 9511472120978849108", "16067689 391 18187377510059747442", "16067689 68 18058742298793183066", "19301676 85 18189616210413557739", "2026 5 18122621924042057183", "208703 8 18336537304606587904", "21057603 238 17967807237944400991", "21130935 74 18341894129637210384", "21792965 2 17618215115006984766", "229767 8 18411982455763413330", "23569943 247 18411706482650872259", "24983565 74 18411409644365582002", "2835820 40 9511456724123064062", "3504750 166 18129384964297685581", "393628 194 9511455615541279058", "406291 66 18337388348018285859", "474113 269 18125715932682242815", "5718773 13 18336824316160581601", "6201460 15 18044076978859932154", "6441014 3 18411135823019969080", "7970288 3 18264485259883210361", "9555976 147 17702967915027506873" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65629, 10, -2 }, { 3071, 10, -2 }, { 991, 10, -2 }, { 114, 10, -2 }, { 3867, 10, -2 }, { 648, 10, -2 }, { -21, 10, -2 }, { 7367, 10, -2 }, { -122, 10, -2 }, { 742, 10, -2 }, { 107, 10, -2 }, { -67, 10, -2 }, { 14, 10, -2 }, { 265, 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 { 1368548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3731, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 35, 38, 36, 25, 32, 29, 11, 20, 26, 23, 40, 27, 39, 28, 13, 8, 19, 12, 18, 22, 31, 7, 15, 14, 10, 6, 33, 24, 17, 34, 41, 16, 37, 3, 5, 4, 30, 21, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.24", "10 0.37", "11 0.1", "12 0.64", "13 -0.15", "14 -0.15", "19 0.12", "2 -0.36", "21 -0.15", "22 -0.15", "23 0.77", "24 0.28", "25 -0.15", "26 -0.18", "28 0.03", "29 0.08", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.84", "44 0.15", "45 0.15", "5 -0.79", "54 0.15", "55 0.15", "58 0.15", "59 0.15", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.37", "8 0.37", "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 { 114, 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 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 1 6 12 19 23 rings", "5 15 16 17 18 20 hydrophobe", "6 11 13 14 21 22 25 rings", "6 28 29 30 31 32 33 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }