PC-Compounds ::= { { id { id cid 3393 }, 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 }, element { cl, f, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 22, 23, 13, 7, 9, 13, 8, 10, 11, 14, 15, 8, 28, 29, 30, 31, 12, 16, 18, 32, 33, 19, 34, 35, 14, 17, 15, 20, 36, 37, 21, 38, 22, 39, 40, 41, 42, 43, 44, 45, 23, 24, 22, 46, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -17899, 10, -4 }, { -40599, 10, -4 }, { 12999, 10, -4 }, { 12196, 10, -4 }, { 42387, 10, -4 }, { -16185, 10, -4 }, { 26367, 10, -4 }, { 28232, 10, -4 }, { 4686, 10, -4 }, { 48228, 10, -4 }, { 44302, 10, -4 }, { -9174, 10, -4 }, { 6923, 10, -4 }, { -17037, 10, -4 }, { -6904, 10, -4 }, { 1133, 10, -3 }, { -16094, 10, -4 }, { 63134, 10, -4 }, { 38314, 10, -4 }, { -26384, 10, -4 }, { 4421, 10, -4 }, { -9307, 10, -4 }, { -37819, 10, -4 }, { -23542, 10, -4 }, { -46543, 10, -4 }, { -32267, 10, -4 }, { -43766, 10, -4 }, { 31101, 10, -4 }, { 31302, 10, -4 }, { 23759, 10, -4 }, { 22598, 10, -4 }, { 43252, 10, -4 }, { 47636, 10, -4 }, { 40017, 10, -4 }, { 54963, 10, -4 }, { -8698, 10, -4 }, { -7935, 10, -4 }, { 21942, 10, -4 }, { -26863, 10, -4 }, { 68225, 10, -4 }, { 65289, 10, -4 }, { 67653, 10, -4 }, { 41212, 10, -4 }, { 27398, 10, -4 }, { 41974, 10, -4 }, { 9914, 10, -4 }, { -14514, 10, -4 }, { -55495, 10, -4 }, { -30067, 10, -4 }, { -50549, 10, -4 } }, y { { 46538, 10, -4 }, { -16447, 10, -4 }, { -17821, 10, -4 }, { 702, 10, -4 }, { -8855, 10, -4 }, { -9191, 10, -4 }, { -557, 10, -4 }, { -7963, 10, -4 }, { 11313, 10, -4 }, { 4505, 10, -4 }, { -16484, 10, -4 }, { 10507, 10, -4 }, { -8127, 10, -4 }, { -198, 10, -3 }, { -4948, 10, -4 }, { 23105, 10, -4 }, { 21474, 10, -4 }, { 3721, 10, -4 }, { -30398, 10, -4 }, { -6673, 10, -4 }, { 33881, 10, -4 }, { 33113, 10, -4 }, { -13752, 10, -4 }, { -3898, 10, -4 }, { -1812, 10, -3 }, { -8267, 10, -4 }, { -15378, 10, -4 }, { 9165, 10, -4 }, { -6457, 10, -4 }, { -17862, 10, -4 }, { -3021, 10, -4 }, { 10407, 10, -4 }, { 10173, 10, -4 }, { -11347, 10, -4 }, { -18011, 10, -4 }, { -10809, 10, -4 }, { 5574, 10, -4 }, { 24728, 10, -4 }, { 20992, 10, -4 }, { -3122, 10, -4 }, { 69, 10, -3 }, { 1362, 10, -3 }, { -35328, 10, -4 }, { -30346, 10, -4 }, { -36642, 10, -4 }, { 42879, 10, -4 }, { 13, 10, -2 }, { -23659, 10, -4 }, { -6204, 10, -4 }, { -18797, 10, -4 } }, z { { -10306, 10, -4 }, { 13089, 10, -4 }, { 27833, 10, -4 }, { 13716, 10, -4 }, { -62, 10, -2 }, { 18054, 10, -4 }, { 10308, 10, -4 }, { -2853, 10, -4 }, { 7576, 10, -4 }, { -7537, 10, -4 }, { -18551, 10, -4 }, { 5094, 10, -4 }, { 23213, 10, -4 }, { 7389, 10, -4 }, { 28323, 10, -4 }, { 3658, 10, -4 }, { -362, 10, -4 }, { -10367, 10, -4 }, { -17395, 10, -4 }, { -3245, 10, -4 }, { -194, 10, -3 }, { -3835, 10, -4 }, { 254, 10, -4 }, { -16562, 10, -4 }, { -9716, 10, -4 }, { -2653, 10, -3 }, { -23107, 10, -4 }, { 11182, 10, -4 }, { 18158, 10, -4 }, { -1446, 10, -4 }, { -10878, 10, -4 }, { -15335, 10, -4 }, { 1772, 10, -4 }, { -27249, 10, -4 }, { -2052, 10, -3 }, { 37405, 10, -4 }, { 31193, 10, -4 }, { 515, 10, -3 }, { -1865, 10, -4 }, { -3492, 10, -4 }, { -20658, 10, -4 }, { -9045, 10, -4 }, { -8051, 10, -4 }, { -18187, 10, -4 }, { -25625, 10, -4 }, { -4601, 10, -4 }, { -19629, 10, -4 }, { -7049, 10, -4 }, { -36964, 10, -4 }, { -3087, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000D4100000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 929378, 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 { 30458, 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 { "10042902 136 17202758357663972006", "11370993 144 8718539481545930366", "12160290 23 18052236420273899689", "12173636 292 17533238387552553304", "12293681 160 17749103421994973008", "12553582 1 18334564746829757443", "12788726 201 18192131721440288701", "13009979 54 17702391839284184819", "13103583 49 15051464841744711255", "13149001 5 17824829081306920370", "13583140 156 15266476539642153395", "13642711 20 17897147225620687750", "13911987 19 18044113443326797334", "14114206 34 18115290212328615405", "15163728 17 14851891305129027594", "15475509 8 18341888551328676485", "15537594 2 17489599964936684830", "15664445 248 18267564944438542641", "17357779 13 18409451418487623856", "1813 80 18271799163986035879", "20775530 9 17202464766548115895", "22620623 9 18270676446397076765", "23419403 2 17608396831792315931", "23536364 44 18113329812965661789", "238 59 16962620728049600391", "26353 1 18409440414470415933", "2838139 119 14345788379407203726", "4280585 95 18268135617260256626", "437795 70 18127101153781956493", "44062 13 17983022141867389998", "46194498 28 18048578598532992655", "469060 322 18202281420707967950", "484985 159 16843056199644489638", "497634 4 17202783526815949396", "57527585 21 18044971002166993004", "6669772 16 17899962022928009496", "6786 2 17123689964308574929", "6913067 236 18272365396006595514", "70251023 43 18342733061430218593" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52943, 10, -2 }, { 963, 10, -2 }, { 396, 10, -2 }, { 263, 10, -2 }, { 951, 10, -2 }, { 493, 10, -2 }, { 112, 10, -2 }, { -744, 10, -2 }, { -695, 10, -2 }, { -163, 10, -2 }, { -218, 10, -2 }, { -68, 10, -2 }, { -164, 10, -2 }, { 56, 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 { 1121042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 47, 26, 19, 59, 60, 67, 36, 22, 56, 49, 31, 24, 21, 65, 58, 33, 23, 61, 46, 13, 51, 25, 27, 62, 57, 9, 44, 8, 4, 17, 6, 54, 43, 50, 15, 11, 2, 55, 66, 48, 18, 41, 30, 7, 52, 63, 38, 3, 34, 45, 35, 53, 42, 20, 32, 29, 39, 1, 14, 40, 64, 37, 28, 16, 10, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 0.27", "11 0.27", "12 0.09", "13 0.57", "14 0.28", "15 0.31", "16 -0.15", "17 -0.15", "2 -0.19", "20 0.09", "21 -0.15", "22 0.18", "23 0.19", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "38 0.15", "39 0.15", "4 -0.48", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "6 -0.7", "7 0.3", "8 0.27", "9 0.12" } }, { 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 { 64, 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 { "6", "1 3 acceptor", "1 5 cation", "1 6 acceptor", "6 20 23 24 25 26 27 rings", "6 9 12 16 17 21 22 rings", "7 4 6 9 12 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }