PC-Compounds ::= { { id { id cid 8636281 }, 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 }, element { cl, s, 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, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 14, 16, 24, 7, 8, 30, 31, 14, 15, 24, 11, 14, 9, 10, 29, 11, 32, 33, 12, 13, 34, 35, 36, 16, 18, 37, 19, 38, 17, 22, 39, 20, 23, 21, 40, 21, 41, 27, 42, 43, 25, 44, 26, 45, 28, 26, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 9, bottom 10, below 29, 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 }, conformers { { x { { 67389, 10, -4 }, { -20735, 10, -4 }, { -8905, 10, -4 }, { 24472, 10, -4 }, { -2447, 10, -3 }, { -1852, 10, -4 }, { 39458, 10, -4 }, { 18827, 10, -4 }, { 46404, 10, -4 }, { 43542, 10, -4 }, { 3947, 10, -4 }, { 58546, 10, -4 }, { 40754, 10, -4 }, { -1491, 10, -3 }, { -3861, 10, -3 }, { -4523, 10, -4 }, { -45062, 10, -4 }, { 65037, 10, -4 }, { 47245, 10, -4 }, { -38416, 10, -4 }, { 59387, 10, -4 }, { -44444, 10, -4 }, { -58569, 10, -4 }, { -2065, 10, -3 }, { -57951, 10, -4 }, { -65013, 10, -4 }, { -39353, 10, -4 }, { -31544, 10, -4 }, { 41719, 10, -4 }, { 21265, 10, -4 }, { 20516, 10, -4 }, { 22889, 10, -4 }, { 22207, 10, -4 }, { 54357, 10, -4 }, { 38572, 10, -4 }, { 40963, 10, -4 }, { 63059, 10, -4 }, { 31452, 10, -4 }, { -2161, 10, -4 }, { 74493, 10, -4 }, { 42752, 10, -4 }, { -27955, 10, -4 }, { -43265, 10, -4 }, { -38977, 10, -4 }, { -64212, 10, -4 }, { -62971, 10, -4 }, { -75531, 10, -4 }, { -32627, 10, -4 }, { -36363, 10, -4 }, { -49538, 10, -4 }, { -27709, 10, -4 }, { -34204, 10, -4 }, { -40523, 10, -4 } }, y { { 3195, 10, -3 }, { -18787, 10, -4 }, { 23039, 10, -4 }, { -1879, 10, -3 }, { 6124, 10, -4 }, { -1906, 10, -4 }, { -19959, 10, -4 }, { -14652, 10, -4 }, { -706, 10, -3 }, { -26291, 10, -4 }, { -13884, 10, -4 }, { -7026, 10, -4 }, { 4967, 10, -4 }, { -3317, 10, -4 }, { 2673, 10, -4 }, { -24203, 10, -4 }, { -2222, 10, -4 }, { 5037, 10, -4 }, { 1703, 10, -3 }, { -4279, 10, -4 }, { 17065, 10, -4 }, { 4644, 10, -4 }, { -5447, 10, -4 }, { 19556, 10, -4 }, { 142, 10, -3 }, { -3626, 10, -4 }, { 8061, 10, -4 }, { 29882, 10, -4 }, { -27153, 10, -4 }, { -125, 10, -2 }, { -2799, 10, -3 }, { -4873, 10, -4 }, { -21943, 10, -4 }, { -28017, 10, -4 }, { -35941, 10, -4 }, { -19803, 10, -4 }, { -16331, 10, -4 }, { 5371, 10, -4 }, { -34331, 10, -4 }, { 4911, 10, -4 }, { 26325, 10, -4 }, { -7335, 10, -4 }, { -12679, 10, -4 }, { 8594, 10, -4 }, { -9365, 10, -4 }, { 2845, 10, -4 }, { -6129, 10, -4 }, { 15992, 10, -4 }, { 5451, 10, -4 }, { 12061, 10, -4 }, { 37921, 10, -4 }, { 34106, 10, -4 }, { 25931, 10, -4 } }, z { { -6209, 10, -4 }, { -9598, 10, -4 }, { 2373, 10, -4 }, { 5109, 10, -4 }, { -2333, 10, -4 }, { -4427, 10, -4 }, { 5106, 10, -4 }, { -7936, 10, -4 }, { 2308, 10, -4 }, { 18471, 10, -4 }, { -7876, 10, -4 }, { -456, 10, -3 }, { 6544, 10, -4 }, { -499, 10, -3 }, { -3505, 10, -4 }, { -11002, 10, -4 }, { 7465, 10, -4 }, { -7189, 10, -4 }, { 3914, 10, -4 }, { 20689, 10, -4 }, { -2953, 10, -4 }, { -15691, 10, -4 }, { 6148, 10, -4 }, { 803, 10, -4 }, { -17008, 10, -4 }, { -6088, 10, -4 }, { 29607, 10, -4 }, { 2827, 10, -4 }, { -2874, 10, -4 }, { 12598, 10, -4 }, { 7524, 10, -4 }, { -10666, 10, -4 }, { -15394, 10, -4 }, { 18808, 10, -4 }, { 1995, 10, -3 }, { 26919, 10, -4 }, { -7901, 10, -4 }, { 12122, 10, -4 }, { -13941, 10, -4 }, { -12548, 10, -4 }, { 7317, 10, -4 }, { 19694, 10, -4 }, { 25841, 10, -4 }, { -24193, 10, -4 }, { 1457, 10, -3 }, { -26533, 10, -4 }, { -7113, 10, -4 }, { 263, 10, -2 }, { 39817, 10, -4 }, { 30007, 10, -4 }, { 9188, 10, -4 }, { -6906, 10, -4 }, { 7551, 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 "0083C77900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 995031, 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 { 35521, 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 17749667489283287148", "10670039 82 17274829025893390056", "10906281 52 18201726120186382463", "11101153 10 18411982451194717733", "11112241 14 17821726143788007363", "12403259 118 18196077851201909202", "12523318 42 16660653989596453955", "12596602 18 17822287963901285491", "13533116 47 17968651614917982610", "13583140 156 17821730524348446735", "13782708 43 12391216249913600189", "13911987 19 18341598314360070183", "1454969 45 18273491287102224087", "14784336 7 17487045924258994113", "14840074 17 18343022215713548293", "14856354 85 15913325827875983165", "15183329 4 16917358051933905006", "15575132 122 18342173337076579093", "15685185 35 17900264405980246780", "17844677 252 18268151963752888990", "17980427 23 18189344485307371565", "19319366 153 18335412479175442130", "20511986 3 16370993097425396267", "21033650 10 15769510775787733842", "21315759 40 17561079173051108726", "21315764 371 16588029004640614792", "21424621 283 16879621571929702741", "23198884 109 16415764136649470518", "23522609 53 17845675697305692592", "23559900 14 16877947152863491149", "497634 4 17346317073071822317", "5104073 3 18115871802075740520", "550186 72 18411699863969709717", "5912855 24 18337382859441458926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56113, 10, -2 }, { 1847, 10, -2 }, { 298, 10, -2 }, { 17, 10, -1 }, { 1254, 10, -2 }, { 103, 10, -2 }, { 108, 10, -2 }, { 636, 10, -2 }, { -103, 10, -2 }, { 392, 10, -2 }, { 1, 10, -1 }, { -225, 10, -2 }, { -25, 10, -2 }, { -176, 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 { 1173662, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3209, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 139, 52, 160, 8, 157, 81, 69, 68, 151, 91, 55, 137, 154, 141, 159, 7, 85, 150, 135, 130, 21, 148, 132, 9, 42, 82, 142, 129, 158, 122, 88, 5, 92, 117, 67, 16, 128, 65, 72, 47, 131, 37, 22, 57, 49, 107, 123, 95, 2, 110, 56, 97, 29, 73, 39, 11, 145, 62, 25, 63, 87, 28, 152, 126, 143, 156, 111, 136, 30, 118, 155, 61, 75, 58, 34, 109, 134, 84, 77, 45, 93, 125, 40, 138, 99, 80, 144, 60, 48, 83, 71, 115, 35, 114, 108, 112, 116, 13, 70, 38, 51, 149, 33, 119, 64, 32, 76, 24, 124, 89, 90, 27, 31, 96, 153, 146, 113, 18, 103, 74, 98, 44, 133, 53, 17, 26, 79, 86, 100, 50, 101, 20, 104, 121, 127, 105, 19, 120, 106, 23, 102, 140, 46, 94, 66, 43, 12, 41, 10, 15, 14, 147, 4, 36, 54, 59, 3, 6, 78 } } } } }, 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 -0.18", "11 0.05", "12 -0.15", "13 -0.15", "14 0.44", "15 0.12", "16 -0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.08", "20 0.14", "21 0.18", "22 -0.15", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "28 0.06", "3 -0.57", "30 0.45", "31 0.45", "37 0.15", "38 0.15", "39 0.15", "4 -0.91", "40 0.15", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.24", "6 -0.57", "7 0.65", "8 0.68", "9 -0.14" } }, { 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 { 8, 10, 0 } }, { 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 { "7", "1 27 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "5 2 6 11 14 16 rings", "6 15 17 22 23 25 26 rings", "6 9 12 13 18 19 21 rings" } } }, count { heavy-atom 28, 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 } } }