PC-Compounds ::= { { id { id cid 34087496 }, 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 }, 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, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 14, 19, 28, 17, 8, 9, 12, 10, 11, 37, 38, 13, 14, 43, 15, 17, 44, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 13, 39, 40, 41, 42, 15, 16, 19, 45, 18, 20, 22, 23, 21, 46, 24, 26, 25, 47, 27, 49, 25, 48, 50, 51, 52, 53, 28, 54, 55 }, order { double, 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, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 15, ltop 7, lbottom 14, right 16, rtop 19, rbottom 45, 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 }, conformers { { x { { -10064, 10, -4 }, { 38271, 10, -4 }, { -3077, 10, -4 }, { -48286, 10, -4 }, { -73888, 10, -4 }, { -13539, 10, -4 }, { 15422, 10, -4 }, { -54059, 10, -4 }, { -52842, 10, -4 }, { -69289, 10, -4 }, { -68043, 10, -4 }, { -3368, 10, -3 }, { -27905, 10, -4 }, { -5658, 10, -4 }, { 9082, 10, -4 }, { 15271, 10, -4 }, { 8912, 10, -4 }, { 17518, 10, -4 }, { 29615, 10, -4 }, { 31066, 10, -4 }, { 39142, 10, -4 }, { 12046, 10, -4 }, { 36222, 10, -4 }, { 3367, 10, -3 }, { 20122, 10, -4 }, { 53625, 10, -4 }, { 49811, 10, -4 }, { 50538, 10, -4 }, { -50865, 10, -4 }, { -50542, 10, -4 }, { -49321, 10, -4 }, { -48957, 10, -4 }, { -73664, 10, -4 }, { -73272, 10, -4 }, { -71991, 10, -4 }, { -71571, 10, -4 }, { -71468, 10, -4 }, { -8416, 10, -3 }, { -30396, 10, -4 }, { -29584, 10, -4 }, { -30846, 10, -4 }, { -31274, 10, -4 }, { -9052, 10, -4 }, { 25317, 10, -4 }, { 9408, 10, -4 }, { 35557, 10, -4 }, { 1524, 10, -4 }, { 39847, 10, -4 }, { 31871, 10, -4 }, { 15862, 10, -4 }, { 54984, 10, -4 }, { 57827, 10, -4 }, { 59405, 10, -4 }, { 58044, 10, -4 }, { 58603, 10, -4 } }, y { { 15316, 10, -4 }, { 18623, 10, -4 }, { -10638, 10, -4 }, { 2059, 10, -4 }, { -636, 10, -3 }, { 15353, 10, -4 }, { 3055, 10, -4 }, { -10781, 10, -4 }, { 5653, 10, -4 }, { -10268, 10, -4 }, { 6587, 10, -4 }, { 1551, 10, -4 }, { 15628, 10, -4 }, { 15217, 10, -4 }, { 15101, 10, -4 }, { 26992, 10, -4 }, { -9134, 10, -4 }, { -21161, 10, -4 }, { 29024, 10, -4 }, { -20482, 10, -4 }, { -31773, 10, -4 }, { -33133, 10, -4 }, { 41006, 10, -4 }, { -43744, 10, -4 }, { -44424, 10, -4 }, { -31053, 10, -4 }, { 37761, 10, -4 }, { 24025, 10, -4 }, { -13102, 10, -4 }, { -18946, 10, -4 }, { -1684, 10, -4 }, { 15414, 10, -4 }, { -20059, 10, -4 }, { -2882, 10, -4 }, { 14452, 10, -4 }, { 8245, 10, -4 }, { -13787, 10, -4 }, { -5724, 10, -4 }, { -3457, 10, -4 }, { -4331, 10, -4 }, { 21471, 10, -4 }, { 21048, 10, -4 }, { 1521, 10, -3 }, { 3335, 10, -4 }, { 36097, 10, -4 }, { -11421, 10, -4 }, { -33847, 10, -4 }, { -52619, 10, -4 }, { 50888, 10, -4 }, { -53744, 10, -4 }, { -32605, 10, -4 }, { -21311, 10, -4 }, { -38648, 10, -4 }, { 44577, 10, -4 }, { 16945, 10, -4 } }, z { { -16599, 10, -4 }, { 2425, 10, -4 }, { -4453, 10, -4 }, { 5177, 10, -4 }, { -4368, 10, -4 }, { 6309, 10, -4 }, { -1114, 10, -4 }, { 9428, 10, -4 }, { -8335, 10, -4 }, { 9278, 10, -4 }, { -8936, 10, -4 }, { 5707, 10, -4 }, { 5886, 10, -4 }, { -5124, 10, -4 }, { -2393, 10, -4 }, { -1334, 10, -4 }, { -2229, 10, -4 }, { -767, 10, -4 }, { 1165, 10, -4 }, { -402, 10, -3 }, { -2653, 10, -4 }, { 3851, 10, -4 }, { 2568, 10, -4 }, { 1966, 10, -4 }, { 5216, 10, -4 }, { -6138, 10, -4 }, { 4833, 10, -4 }, { 4655, 10, -4 }, { 19659, 10, -4 }, { 2978, 10, -4 }, { -15713, 10, -4 }, { -11391, 10, -4 }, { 11439, 10, -4 }, { 16319, 10, -4 }, { -2412, 10, -4 }, { -19158, 10, -4 }, { -11076, 10, -4 }, { -4484, 10, -4 }, { 14916, 10, -4 }, { -2603, 10, -4 }, { -2877, 10, -4 }, { 14796, 10, -4 }, { 15425, 10, -4 }, { 1114, 10, -4 }, { -2448, 10, -4 }, { -7989, 10, -4 }, { 6477, 10, -4 }, { 3059, 10, -4 }, { 204, 10, -3 }, { 8816, 10, -4 }, { -16887, 10, -4 }, { -3415, 10, -4 }, { -765, 10, -4 }, { 64, 10, -2 }, { 5886, 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 "0208224800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 609342, 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 { 55825, 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 { "10050765 1 18339643331294768153", "102385 1 18194121819874735957", "10411042 1 18123470476029266798", "10835480 77 18408315589323748941", "11135926 11 18339915030693155269", "11204353 107 18338240465589253795", "11719270 70 18337668732200124865", "11763715 3 17691432727717767782", "12788726 201 17036984620551510714", "13073987 5 18340497725202281385", "13533116 47 18272087201852324513", "138480 1 18267023843780282576", "13955234 65 18412825802176946848", "13968360 50 18338230578272974513", "14028597 1 17775016703422297712", "14790565 3 17977664534910659196", "15775530 1 17825370900043111012", "15927050 60 18197498630673716294", "16114785 44 17336455815074961448", "19315958 150 18335421292965038293", "19319366 153 18200027477057170812", "20771845 171 17895768399421999540", "21049683 271 18334867069946968660", "21703447 108 18337104575429413225", "22224240 67 18198058277628507705", "22956985 138 18262234401057467482", "23559900 14 18265607685488324417", "23845131 108 18194115446369056946", "244849 19 17969765428886724453", "249999 5 18412542132793590672", "32027 91 18262796243036108779", "3421961 26 18409450245966644751", "4340502 62 18269278022426062349", "5104073 3 18341909459213870313", "5265222 85 17832154083875576180", "5309563 4 18195809557975675818", "5385378 56 18340211881167696713", "59755656 215 18410015463389024756", "6376802 90 18040709278408103161", "6669772 16 18340488975741683868", "6673363 416 17908718229244126342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53869, 10, -2 }, { 1565, 10, -2 }, { 628, 10, -2 }, { 93, 10, -2 }, { 3179, 10, -2 }, { 243, 10, -2 }, { -1, 10, -1 }, { 53, 10, -2 }, { 39, 10, -2 }, { -1507, 10, -2 }, { 78, 10, -2 }, { 77, 10, -2 }, { -6, 10, -2 }, { 159, 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 { 1134422, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3007, 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, 106, 38, 51, 55, 82, 39, 76, 89, 94, 37, 71, 103, 66, 28, 63, 32, 41, 44, 99, 87, 96, 47, 105, 73, 72, 95, 62, 93, 59, 108, 104, 80, 77, 15, 83, 67, 91, 88, 42, 64, 11, 69, 43, 70, 110, 115, 75, 58, 34, 29, 107, 65, 20, 81, 35, 31, 84, 36, 92, 112, 68, 52, 90, 57, 102, 100, 25, 101, 74, 48, 85, 113, 40, 14, 23, 53, 109, 49, 21, 18, 86, 45, 114, 24, 30, 78, 19, 56, 61, 26, 12, 27, 54, 98, 111, 46, 79, 33, 6, 97, 16, 4, 10, 17, 8, 50, 7, 60, 116, 9, 22, 13, 5, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 0.5", "11 0.5", "12 0.27", "13 0.3", "14 0.62", "15 0.12", "16 -0.11", "17 0.54", "18 0.09", "19 0.09", "2 -0.28", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 -0.15", "28 -0.01", "3 -0.57", "37 0.45", "38 0.45", "4 -0.81", "43 0.37", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.91", "50 0.15", "54 0.15", "55 0.15", "6 -0.73", "7 -0.54", "8 0.27", "9 0.27" } }, { 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 { 102, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 donor", "5 2 19 23 27 28 rings", "6 18 20 21 22 24 25 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 28, 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 4 } } }