PC-Compounds ::= { { id { id cid 60192451 }, 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, 67, 68, 69, 70, 71 }, element { 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 19, 56, 21, 26, 35, 11, 14, 21, 15, 16, 20, 13, 18, 47, 21, 27, 55, 9, 10, 11, 12, 15, 36, 37, 16, 38, 39, 40, 41, 13, 17, 14, 19, 42, 43, 44, 45, 46, 18, 22, 23, 48, 49, 24, 50, 51, 25, 52, 26, 53, 28, 29, 26, 54, 30, 31, 57, 32, 58, 33, 59, 60, 61, 62, 63, 64, 65, 34, 66, 34, 67, 68, 69, 70, 71 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 4, top 13, bottom 19, below 42, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -49915, 10, -4 }, { -48, 10, -4 }, { -32745, 10, -4 }, { -14075, 10, -4 }, { 29486, 10, -4 }, { -34458, 10, -4 }, { -20713, 10, -4 }, { -128, 10, -4 }, { 7456, 10, -4 }, { 9239, 10, -4 }, { -4127, 10, -4 }, { -12894, 10, -4 }, { -24799, 10, -4 }, { -27215, 10, -4 }, { 21381, 10, -4 }, { 23198, 10, -4 }, { -15438, 10, -4 }, { -29039, 10, -4 }, { -36594, 10, -4 }, { 42978, 10, -4 }, { -10839, 10, -4 }, { -7592, 10, -4 }, { -35151, 10, -4 }, { 52959, 10, -4 }, { -13562, 10, -4 }, { -27159, 10, -4 }, { -18986, 10, -4 }, { 59702, 10, -4 }, { 55465, 10, -4 }, { -32369, 10, -4 }, { -12411, 10, -4 }, { 6895, 10, -3 }, { 64713, 10, -4 }, { 71456, 10, -4 }, { -46729, 10, -4 }, { 1594, 10, -4 }, { 8753, 10, -4 }, { 10413, 10, -4 }, { 4737, 10, -4 }, { 4661, 10, -4 }, { -8781, 10, -4 }, { -31787, 10, -4 }, { 20599, 10, -4 }, { 2618, 10, -3 }, { 28977, 10, -4 }, { 22662, 10, -4 }, { -44106, 10, -4 }, { -35739, 10, -4 }, { -34568, 10, -4 }, { 46378, 10, -4 }, { 43316, 10, -4 }, { 308, 10, -3 }, { -45746, 10, -4 }, { -7418, 10, -4 }, { -29447, 10, -4 }, { -55714, 10, -4 }, { -12383, 10, -4 }, { 57827, 10, -4 }, { 50434, 10, -4 }, { -39422, 10, -4 }, { -36938, 10, -4 }, { -31125, 10, -4 }, { -18551, 10, -4 }, { -2638, 10, -4 }, { -10905, 10, -4 }, { 74197, 10, -4 }, { 66694, 10, -4 }, { 78663, 10, -4 }, { -52612, 10, -4 }, { -49106, 10, -4 }, { -49494, 10, -4 } }, y { { 15429, 10, -4 }, { 39539, 10, -4 }, { -56887, 10, -4 }, { 21187, 10, -4 }, { -1525, 10, -4 }, { -9122, 10, -4 }, { 40016, 10, -4 }, { 43, 10, -4 }, { -7626, 10, -4 }, { 1575, 10, -4 }, { 14103, 10, -4 }, { -7098, 10, -4 }, { -243, 10, -4 }, { 1444, 10, -3 }, { -1877, 10, -4 }, { 6763, 10, -4 }, { -20739, 10, -4 }, { -2168, 10, -3 }, { 17577, 10, -4 }, { 3305, 10, -4 }, { 33974, 10, -4 }, { -32425, 10, -4 }, { -33648, 10, -4 }, { -1378, 10, -4 }, { -44464, 10, -4 }, { -45057, 10, -4 }, { 53132, 10, -4 }, { -13451, 10, -4 }, { 6359, 10, -4 }, { 60356, 10, -4 }, { 52074, 10, -4 }, { -17787, 10, -4 }, { 2023, 10, -4 }, { -1005, 10, -3 }, { -56838, 10, -4 }, { -769, 10, -3 }, { -18146, 10, -4 }, { -8152, 10, -4 }, { 8222, 10, -4 }, { 20413, 10, -4 }, { 12969, 10, -4 }, { 17632, 10, -4 }, { 8081, 10, -4 }, { -8376, 10, -4 }, { 6464, 10, -4 }, { 17276, 10, -4 }, { -6765, 10, -4 }, { 28089, 10, -4 }, { 1134, 10, -3 }, { -514, 10, -4 }, { 14242, 10, -4 }, { -32268, 10, -4 }, { -33419, 10, -4 }, { -53395, 10, -4 }, { 35344, 10, -4 }, { 17527, 10, -4 }, { 58964, 10, -4 }, { -19588, 10, -4 }, { 15872, 10, -4 }, { 5495, 10, -3 }, { 61227, 10, -4 }, { 7045, 10, -3 }, { 46173, 10, -4 }, { 47176, 10, -4 }, { 61988, 10, -4 }, { -27189, 10, -4 }, { 8066, 10, -4 }, { -13421, 10, -4 }, { -54273, 10, -4 }, { -50434, 10, -4 }, { -67056, 10, -4 } }, z { { 11859, 10, -4 }, { 3563, 10, -4 }, { -10779, 10, -4 }, { 6276, 10, -4 }, { 10592, 10, -4 }, { -781, 10, -4 }, { -6424, 10, -4 }, { 8885, 10, -4 }, { 2001, 10, -3 }, { -3362, 10, -4 }, { 14597, 10, -4 }, { 4702, 10, -4 }, { 3021, 10, -4 }, { 4483, 10, -4 }, { 22824, 10, -4 }, { 24, 10, -3 }, { 1023, 10, -4 }, { -2138, 10, -4 }, { 16127, 10, -4 }, { 13522, 10, -4 }, { 129, 10, -3 }, { -161, 10, -4 }, { -6074, 10, -4 }, { 3271, 10, -4 }, { -4097, 10, -4 }, { -6961, 10, -4 }, { -12247, 10, -4 }, { 5102, 10, -4 }, { -8062, 10, -4 }, { -13089, 10, -4 }, { -25951, 10, -4 }, { -4397, 10, -4 }, { -17561, 10, -4 }, { -15729, 10, -4 }, { -13575, 10, -4 }, { 29291, 10, -4 }, { 17292, 10, -4 }, { -8341, 10, -4 }, { -10847, 10, -4 }, { 16148, 10, -4 }, { 24483, 10, -4 }, { -4921, 10, -4 }, { 27355, 10, -4 }, { 30251, 10, -4 }, { -9042, 10, -4 }, { 3317, 10, -4 }, { -2662, 10, -4 }, { 19083, 10, -4 }, { 24903, 10, -4 }, { 23254, 10, -4 }, { 14537, 10, -4 }, { 1821, 10, -4 }, { -8302, 10, -4 }, { -4939, 10, -4 }, { -8409, 10, -4 }, { 19377, 10, -4 }, { -5716, 10, -4 }, { 13874, 10, -4 }, { -9563, 10, -4 }, { -195, 10, -2 }, { -317, 10, -3 }, { -17145, 10, -4 }, { -32848, 10, -4 }, { -25247, 10, -4 }, { -30349, 10, -4 }, { -2973, 10, -4 }, { -26366, 10, -4 }, { -23121, 10, -4 }, { -4698, 10, -4 }, { -22137, 10, -4 }, { -1638, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039676C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885961, 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 { 71222, 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 { "10165383 225 18057051211751388625", "10290309 65 17979360763318840505", "10940486 97 18268434701734437927", "11093857 51 17402308396824639802", "11315621 246 18412269441267593518", "11763715 3 18118704316307644148", "11796584 16 18130515163261504986", "11991303 11 18340771438070496022", "12788726 201 18260537909959527082", "13690498 29 18411429423206223462", "13692115 46 18335708191910301597", "13757389 114 18410864248095700645", "13761468 95 18115024095684956599", "13782708 43 17561083665608135766", "13911987 19 18264757771774962053", "14866123 147 18272657883005997699", "14910302 57 18272364287746946666", "15160629 57 17250336090457756658", "15230672 131 18123194498948708022", "15297060 5 17980478962840698520", "15361156 5 18189071888397137830", "15439362 3 16968575188810062084", "15575132 122 18115876195849051920", "15878777 1 17463646005578513232", "15927050 60 18200878375004788211", "16992828 155 17605278368188863308", "19958102 18 18270117903649670606", "21716022 299 17690007055919670325", "23559900 14 18129092514624590186", "23576562 1 18045490066629659487", "24771750 20 17617662059707614877", "255183 313 18199208251274859811", "255183 451 17910109449647344351", "3103668 31 18336817654966596663", "3610482 184 17969245424722751862", "4017518 198 17904764371869280950", "4046055 25 18196935693314474830", "4394409 98 17473833823362614214", "44062 13 18201726158846791418", "5080951 261 17844787253619162046", "6695519 79 7900432495990990806", "6700243 42 17770820980589331524", "6898599 12 18335141930542752556", "70251023 43 17834958955254552547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 1298, 10, -2 }, { 886, 10, -2 }, { 181, 10, -2 }, { 308, 10, -1 }, { 273, 10, -2 }, { -2, 10, -2 }, { -704, 10, -2 }, { -463, 10, -2 }, { -1925, 10, -2 }, { -721, 10, -2 }, { 5, 10, -1 }, { 108, 10, -2 }, { -94, 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 { 1470348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3753, 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, 20, 34, 41, 29, 37, 36, 22, 17, 33, 8, 26, 35, 15, 25, 42, 16, 18, 38, 40, 5, 4, 19, 24, 7, 12, 10, 14, 2, 30, 11, 13, 43, 32, 39, 28, 21, 9, 6, 31, 27, 3, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.68", "11 0.3", "12 -0.18", "13 -0.33", "14 0.48", "15 0.27", "16 0.27", "18 -0.15", "19 0.28", "2 -0.57", "20 0.41", "21 0.69", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 0.08", "27 0.3", "28 -0.15", "29 -0.15", "3 -0.36", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.28", "4 -0.66", "47 0.27", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.4", "58 0.15", "59 0.15", "6 0.03", "66 0.15", "67 0.15", "68 0.15", "7 -0.73", "8 0.18" } }, { 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 { 86, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 donor", "3 27 30 31 hydrophobe", "5 6 12 13 17 18 rings", "6 17 18 22 23 25 26 rings", "6 24 28 29 32 33 34 rings", "6 4 8 11 12 13 14 rings", "6 5 8 9 10 15 16 rings" } } }, count { heavy-atom 35, 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 2 } } }