PC-Compounds ::= { { id { id cid 56444046 }, 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 }, element { s, s, f, f, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 5, 6, 9, 20, 22, 25, 31, 31, 21, 26, 31, 12, 15, 21, 22, 42, 22, 23, 13, 32, 33, 14, 34, 35, 15, 16, 17, 18, 36, 19, 37, 19, 21, 38, 39, 40, 41, 24, 25, 26, 27, 43, 28, 29, 44, 30, 45, 30, 46, 47, 48 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -72002, 10, -4 }, { 18131, 10, -4 }, { 42624, 10, -4 }, { 51569, 10, -4 }, { -68861, 10, -4 }, { -85701, 10, -4 }, { -122, 10, -4 }, { 44447, 10, -4 }, { -62341, 10, -4 }, { 189, 10, -4 }, { 24057, 10, -4 }, { -64481, 10, -4 }, { -51162, 10, -4 }, { -41493, 10, -4 }, { -48162, 10, -4 }, { -27673, 10, -4 }, { -4128, 10, -3 }, { -20572, 10, -4 }, { -27332, 10, -4 }, { -65266, 10, -4 }, { -6046, 10, -4 }, { 14033, 10, -4 }, { 35906, 10, -4 }, { 48612, 10, -4 }, { 34716, 10, -4 }, { 52532, 10, -4 }, { 5709, 10, -3 }, { 64929, 10, -4 }, { 69489, 10, -4 }, { 73409, 10, -4 }, { 50762, 10, -4 }, { -72641, 10, -4 }, { -66928, 10, -4 }, { -4869, 10, -3 }, { -51529, 10, -4 }, { -22919, 10, -4 }, { -46101, 10, -4 }, { -21847, 10, -4 }, { -70727, 10, -4 }, { -54716, 10, -4 }, { -66802, 10, -4 }, { -5474, 10, -4 }, { 42457, 10, -4 }, { 54219, 10, -4 }, { 68274, 10, -4 }, { 76079, 10, -4 }, { 83033, 10, -4 }, { 6057, 10, -3 } }, y { { 11075, 10, -4 }, { -23983, 10, -4 }, { 30422, 10, -4 }, { 35774, 10, -4 }, { 21797, 10, -4 }, { 6759, 10, -4 }, { 4822, 10, -4 }, { 14548, 10, -4 }, { -2423, 10, -4 }, { -10626, 10, -4 }, { -7577, 10, -4 }, { -14884, 10, -4 }, { -22571, 10, -4 }, { -11934, 10, -4 }, { -465, 10, -4 }, { -12705, 10, -4 }, { 10351, 10, -4 }, { -1726, 10, -4 }, { 9698, 10, -4 }, { 15486, 10, -4 }, { -2209, 10, -4 }, { -1292, 10, -3 }, { -12532, 10, -4 }, { -8482, 10, -4 }, { -21542, 10, -4 }, { 4901, 10, -4 }, { -18134, 10, -4 }, { 8634, 10, -4 }, { -14402, 10, -4 }, { -1017, 10, -4 }, { 25864, 10, -4 }, { -20827, 10, -4 }, { -1254, 10, -3 }, { -26968, 10, -4 }, { -30425, 10, -4 }, { -21963, 10, -4 }, { 19182, 10, -4 }, { 18207, 10, -4 }, { 24313, 10, -4 }, { 18081, 10, -4 }, { 7452, 10, -4 }, { -15677, 10, -4 }, { -26681, 10, -4 }, { -28619, 10, -4 }, { 18959, 10, -4 }, { -21911, 10, -4 }, { 1893, 10, -4 }, { 23857, 10, -4 } }, z { { -42, 10, -4 }, { -17715, 10, -4 }, { -19649, 10, -4 }, { -564, 10, -4 }, { 9221, 10, -4 }, { -213, 10, -3 }, { 14335, 10, -4 }, { -3931, 10, -4 }, { 351, 10, -3 }, { -3325, 10, -4 }, { 1364, 10, -4 }, { -4609, 10, -4 }, { -405, 10, -3 }, { 52, 10, -4 }, { 4334, 10, -4 }, { 477, 10, -4 }, { 9587, 10, -4 }, { 5386, 10, -4 }, { 9952, 10, -4 }, { -15878, 10, -4 }, { 5992, 10, -4 }, { -5254, 10, -4 }, { -3718, 10, -4 }, { 1566, 10, -4 }, { -14092, 10, -4 }, { 132, 10, -3 }, { 6999, 10, -4 }, { 6508, 10, -4 }, { 12188, 10, -4 }, { 11943, 10, -4 }, { -9778, 10, -4 }, { -382, 10, -4 }, { -15008, 10, -4 }, { -13754, 10, -4 }, { 3573, 10, -4 }, { -2573, 10, -4 }, { 13534, 10, -4 }, { 13925, 10, -4 }, { -19327, 10, -4 }, { -15003, 10, -4 }, { -23074, 10, -4 }, { -10076, 10, -4 }, { -19627, 10, -4 }, { 7349, 10, -4 }, { 681, 10, -3 }, { 16446, 10, -4 }, { 16052, 10, -4 }, { -14233, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035D448E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 968676, 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 { 45775, 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 { "10162869 55 18341602737438081559", "10319926 262 11242245303665146871", "10835480 77 18201436944217258727", "10906281 52 17560257842618666907", "11135609 127 18341044211528159416", "11315181 36 17060336319644475419", "11646440 116 15430036547737009254", "11719270 70 17988640775060731246", "11724838 91 18343016723131027234", "12107698 1 18114177524083884072", "12166972 35 18343304748148720416", "125118 31 18408325471130594421", "13533116 47 17676764272025153210", "13782708 43 9223236226142269521", "13914758 101 17822005376517099187", "14117953 113 18343306951229612012", "15131766 46 17972882733467615572", "15183329 4 18343310270606835353", "15419008 47 16732976522992310620", "1577012 14 18336831986787283284", "16989713 51 16987424503708808319", "20157964 124 18341333310361769426", "20511986 3 18411971464504811655", "21150785 3 15123502606092076923", "21792938 703 14261062246643035605", "21859007 373 17531800247638807405", "22149856 69 17417269692036368835", "23559900 14 18060410336064811051", "249057 25 18342747295025977104", "3004659 81 18342462526183675394", "328310 630 18341903991551742289", "397830 11 17169002246815945312", "4073 2 18409172129512773195", "4325135 7 18273214192348557102", "44555599 121 18409173190474962801", "504579 68 18202293489033384732", "68570916 9 18336546139586996071", "99344 41 18412823564636447218", "999808 66 10159689240532648885" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5927, 10, -1 }, { 2481, 10, -2 }, { 286, 10, -2 }, { 134, 10, -2 }, { 1358, 10, -2 }, { 141, 10, -2 }, { 41, 10, -2 }, { 724, 10, -2 }, { -218, 10, -2 }, { -272, 10, -2 }, { 133, 10, -2 }, { -97, 10, -2 }, { 22, 10, -2 }, { -128, 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 { 127029, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 50, 70, 30, 75, 66, 93, 46, 31, 15, 64, 54, 7, 92, 96, 22, 78, 59, 37, 80, 74, 61, 68, 35, 29, 44, 10, 90, 56, 21, 85, 39, 89, 71, 20, 65, 60, 63, 27, 26, 88, 17, 83, 87, 19, 53, 11, 28, 72, 62, 1, 12, 69, 38, 82, 94, 81, 5, 77, 79, 49, 97, 14, 42, 45, 95, 76, 36, 25, 18, 32, 86, 16, 40, 4, 51, 58, 84, 13, 57, 55, 8, 48, 24, 67, 91, 34, 41, 3, 52, 33, 6, 43, 9, 47, 73, 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 { "40", "1 1.33", "10 -0.49", "11 -0.57", "12 0.36", "13 0.14", "14 -0.14", "15 0.2", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.08", "20 0.11", "21 0.54", "22 0.44", "23 0.17", "24 0.05", "25 -0.11", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.96", "36 0.15", "37 0.15", "38 0.15", "4 -0.34", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.36", "9 -0.69" } }, { 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 { 76, 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 { "9", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "5 2 11 22 23 25 rings", "5 9 12 13 14 15 rings", "6 14 15 16 17 18 19 rings", "6 24 26 27 28 29 30 rings" } } }, count { heavy-atom 31, 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 3 } } }