PC-Compounds ::= { { id { id cid 60159013 }, 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, 72, 73, 74 }, element { o, o, o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 13, 27, 14, 54, 15, 26, 73, 27, 31, 11, 15, 44, 9, 10, 13, 15, 11, 12, 38, 14, 19, 39, 17, 40, 16, 18, 41, 20, 42, 16, 43, 21, 22, 45, 46, 47, 48, 49, 23, 50, 24, 51, 52, 53, 29, 30, 25, 55, 26, 56, 28, 57, 58, 31, 32, 33, 31, 34, 59, 35, 60, 36, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 37, 71, 37, 72, 74 }, order { single, single, single, single, double, single, single, double, double, 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, double, single, double, single, single, single, double, 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, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 11, bottom 12, below 38, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 19, bottom 14, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 17, bottom 9, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 16, bottom 18, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 8, bottom 20, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 10, bottom 16, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 4, top 31, bottom 24, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 25, top 31, bottom 34, below 59, parity clockwise, type tetrahedral }, planar { left 19, ltop 10, lbottom 50, right 23, rtop 55, rbottom 25, parity opposite, type planar }, planar { left 20, ltop 13, lbottom 51, right 24, rtop 56, rbottom 26, parity opposite, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -9213, 10, -4 }, { -9106, 10, -4 }, { -2669, 10, -4 }, { -33217, 10, -4 }, { -3588, 10, -4 }, { -39971, 10, -4 }, { 18778, 10, -4 }, { 1323, 10, -4 }, { 15458, 10, -4 }, { -8297, 10, -4 }, { 25899, 10, -4 }, { 17402, 10, -4 }, { -4349, 10, -4 }, { -211, 10, -3 }, { 5102, 10, -4 }, { 12644, 10, -4 }, { 32184, 10, -4 }, { 31404, 10, -4 }, { -22697, 10, -4 }, { -1504, 10, -3 }, { 20464, 10, -4 }, { 44499, 10, -4 }, { -28356, 10, -4 }, { -2802, 10, -3 }, { -4272, 10, -3 }, { -38625, 10, -4 }, { -8194, 10, -4 }, { -492, 10, -2 }, { 43404, 10, -4 }, { 57005, 10, -4 }, { -42373, 10, -4 }, { -50734, 10, -4 }, { -13641, 10, -4 }, { -64001, 10, -4 }, { 54815, 10, -4 }, { 68418, 10, -4 }, { 67322, 10, -4 }, { 16318, 10, -4 }, { -9359, 10, -4 }, { 33775, 10, -4 }, { 10737, 10, -4 }, { 3969, 10, -4 }, { -3497, 10, -4 }, { 23428, 10, -4 }, { 35041, 10, -4 }, { 25098, 10, -4 }, { 39344, 10, -4 }, { 3186, 10, -3 }, { 33737, 10, -4 }, { -2905, 10, -3 }, { -11633, 10, -4 }, { 31083, 10, -4 }, { 16332, 10, -4 }, { -7412, 10, -4 }, { -22348, 10, -4 }, { -31568, 10, -4 }, { -43201, 10, -4 }, { -48645, 10, -4 }, { -48546, 10, -4 }, { 33727, 10, -4 }, { 57985, 10, -4 }, { -58414, 10, -4 }, { -4797, 10, -3 }, { -5529, 10, -3 }, { -24195, 10, -4 }, { -12787, 10, -4 }, { -7883, 10, -4 }, { -69352, 10, -4 }, { -6881, 10, -3 }, { -65305, 10, -4 }, { 53964, 10, -4 }, { 78154, 10, -4 }, { -268, 10, -2 }, { 76207, 10, -4 } }, y { { -2746, 10, -4 }, { 42732, 10, -4 }, { 1307, 10, -4 }, { -32842, 10, -4 }, { -2361, 10, -3 }, { -1344, 10, -3 }, { 969, 10, -4 }, { 6274, 10, -4 }, { 10059, 10, -4 }, { 18762, 10, -4 }, { 3661, 10, -4 }, { 25381, 10, -4 }, { -6425, 10, -4 }, { 31117, 10, -4 }, { 2667, 10, -4 }, { 32839, 10, -4 }, { -904, 10, -3 }, { 28944, 10, -4 }, { 16038, 10, -4 }, { -14025, 10, -4 }, { 40108, 10, -4 }, { -13023, 10, -4 }, { 17294, 10, -4 }, { -15067, 10, -4 }, { 14153, 10, -4 }, { -21361, 10, -4 }, { -12367, 10, -4 }, { 1988, 10, -4 }, { -21516, 10, -4 }, { -8224, 10, -4 }, { -11138, 10, -4 }, { -25899, 10, -4 }, { -7133, 10, -4 }, { 1103, 10, -4 }, { -2521, 10, -3 }, { -11917, 10, -4 }, { -20411, 10, -4 }, { 563, 10, -3 }, { 21611, 10, -4 }, { 10745, 10, -4 }, { 28393, 10, -4 }, { -13482, 10, -4 }, { 30477, 10, -4 }, { -1419, 10, -4 }, { -7509, 10, -4 }, { -1741, 10, -3 }, { 27142, 10, -4 }, { 39536, 10, -4 }, { 23098, 10, -4 }, { 12932, 10, -4 }, { -18702, 10, -4 }, { 41362, 10, -4 }, { 45034, 10, -4 }, { 43756, 10, -4 }, { 20769, 10, -4 }, { -10219, 10, -4 }, { 12603, 10, -4 }, { 23172, 10, -4 }, { 322, 10, -3 }, { -2535, 10, -3 }, { -1577, 10, -4 }, { -30108, 10, -4 }, { -33837, 10, -4 }, { -17727, 10, -4 }, { -4561, 10, -4 }, { -14867, 10, -4 }, { 1594, 10, -4 }, { 10134, 10, -4 }, { -7472, 10, -4 }, { -67, 10, -4 }, { -31827, 10, -4 }, { -8174, 10, -4 }, { -29968, 10, -4 }, { -23287, 10, -4 } }, z { { -23555, 10, -4 }, { -877, 10, -4 }, { 20593, 10, -4 }, { 8769, 10, -4 }, { -31723, 10, -4 }, { 25077, 10, -4 }, { 12029, 10, -4 }, { -3226, 10, -4 }, { -9542, 10, -4 }, { -3492, 10, -4 }, { -126, 10, -4 }, { -11619, 10, -4 }, { -10626, 10, -4 }, { 3696, 10, -4 }, { 1124, 10, -3 }, { 663, 10, -4 }, { -5725, 10, -4 }, { -16825, 10, -4 }, { 565, 10, -4 }, { -307, 10, -3 }, { 8807, 10, -4 }, { 1957, 10, -4 }, { 12666, 10, -4 }, { -6396, 10, -4 }, { 16046, 10, -4 }, { 2268, 10, -4 }, { -33171, 10, -4 }, { 9043, 10, -4 }, { 12967, 10, -4 }, { -1931, 10, -4 }, { 13186, 10, -4 }, { -5838, 10, -4 }, { -46115, 10, -4 }, { 12809, 10, -4 }, { 20088, 10, -4 }, { 5189, 10, -4 }, { 16198, 10, -4 }, { -19559, 10, -4 }, { -14084, 10, -4 }, { 2578, 10, -4 }, { -19836, 10, -4 }, { -11763, 10, -4 }, { 14542, 10, -4 }, { 20732, 10, -4 }, { -16214, 10, -4 }, { -5741, 10, -4 }, { -953, 10, -3 }, { -19607, 10, -4 }, { -25793, 10, -4 }, { -7697, 10, -4 }, { 613, 10, -3 }, { 707, 10, -3 }, { 17552, 10, -4 }, { -104, 10, -2 }, { 21021, 10, -4 }, { -15461, 10, -4 }, { 26911, 10, -4 }, { 14045, 10, -4 }, { -1808, 10, -4 }, { 16092, 10, -4 }, { -10474, 10, -4 }, { 756, 10, -4 }, { -12878, 10, -4 }, { -11522, 10, -4 }, { -44917, 10, -4 }, { -53803, 10, -4 }, { -49296, 10, -4 }, { 9694, 10, -4 }, { 7997, 10, -4 }, { 23626, 10, -4 }, { 28659, 10, -4 }, { 2165, 10, -4 }, { 15479, 10, -4 }, { 21743, 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 "0395F42500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1094725, 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 { 56156, 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 { "10622 236 17912631690899131975", "11445158 3 18041002851695887950", "11456790 92 18263099768812644553", "12107183 9 18410300190240995531", "12293681 160 11458434534923925932", "12422481 6 17988651739789990814", "12633046 712 18118116094603655591", "12633257 1 18340218439978246847", "12788726 201 18263383416361986144", "13140716 1 18342462551347155441", "13782708 43 16660642947488769338", "14068700 675 18411978074511851571", "14856354 85 18410013226091092270", "14950920 106 18337391672608400687", "14955137 171 18272942600640149420", "15274700 242 18262780888739302002", "17492 89 18120941865483619195", "17686467 74 18188199928890425826", "17980427 26 17908700983926487612", "1813 80 18341896303364980246", "19319366 153 17403463365065289253", "21033648 29 16773517685545640946", "23559900 14 17749961075514190201", "249057 3 18335423422662311713", "25222932 49 17259921027206975183", "255183 313 17346024589761752958", "2838139 119 12175622867404504658", "4409770 3 18044931277888130837", "44880168 125 17417806181350134742", "469060 322 17987776584701555702", "484985 159 17825371995549616058", "5104073 3 18199484323330288235", "9896288 288 17906171750847607640" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72125, 10, -2 }, { 1269, 10, -2 }, { 428, 10, -2 }, { 287, 10, -2 }, { 944, 10, -2 }, { 361, 10, -2 }, { -365, 10, -2 }, { -111, 10, -1 }, { 857, 10, -2 }, { 98, 10, -2 }, { 38, 10, -2 }, { -141, 10, -2 }, { -155, 10, -2 }, { -247, 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 { 1530988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3952, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 10, 14, 8, 2, 3, 7, 9, 13, 4, 12, 11, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.43", "10 0.14", "11 0.3", "12 0.14", "13 0.42", "14 0.42", "15 0.57", "16 -0.28", "17 0.14", "19 -0.29", "2 -0.68", "20 -0.29", "21 -0.3", "22 -0.14", "23 -0.29", "24 -0.29", "25 0.14", "26 0.48", "27 0.66", "28 0.06", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.45", "33 0.06", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.68", "44 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "6 -0.57", "60 0.15", "61 0.15", "7 -0.73", "71 0.15", "72 0.15", "73 0.4", "74 0.15", "8 0.06" } }, { 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 { 56, 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 { "11", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 7 8 9 11 15 rings", "6 22 29 30 35 36 37 rings", "6 8 9 10 12 14 16 rings" } } }, count { heavy-atom 37, atom-chiral 9, atom-chiral-def 8, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }