PC-Compounds ::= { { id { id cid 55332932 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 14, 15, 20, 22, 10, 13, 14, 7, 16, 18, 22, 9, 15, 20, 11, 12, 31, 12, 32, 33, 34, 35, 15, 36, 37, 16, 17, 19, 38, 21, 39, 40, 22, 43, 24, 23, 41, 42, 25, 44, 45, 26, 27, 46, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52 }, order { single, double, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 51423, 10, -4 }, { -7118, 10, -4 }, { 17797, 10, -4 }, { -53011, 10, -4 }, { -7905, 10, -4 }, { -19876, 10, -4 }, { -30203, 10, -4 }, { 2681, 10, -3 }, { 3623, 10, -3 }, { -14296, 10, -4 }, { -10198, 10, -4 }, { -7063, 10, -4 }, { 296, 10, -3 }, { -11748, 10, -4 }, { 16217, 10, -4 }, { -22989, 10, -4 }, { -36467, 10, -4 }, { -26461, 10, -4 }, { -46393, 10, -4 }, { 30538, 10, -4 }, { -22873, 10, -4 }, { -43569, 10, -4 }, { -34366, 10, -4 }, { 35576, 10, -4 }, { -30305, 10, -4 }, { 48535, 10, -4 }, { 27519, 10, -4 }, { 53437, 10, -4 }, { 3242, 10, -3 }, { 45378, 10, -4 }, { -24784, 10, -4 }, { -17991, 10, -4 }, { -1975, 10, -4 }, { 3387, 10, -4 }, { -12818, 10, -4 }, { 3564, 10, -4 }, { 844, 10, -4 }, { -38061, 10, -4 }, { -17893, 10, -4 }, { -34643, 10, -4 }, { -20016, 10, -4 }, { -14094, 10, -4 }, { -56741, 10, -4 }, { -37471, 10, -4 }, { -43047, 10, -4 }, { -21857, 10, -4 }, { -38651, 10, -4 }, { -27417, 10, -4 }, { 5499, 10, -3 }, { 17369, 10, -4 }, { 63554, 10, -4 }, { 2603, 10, -3 } }, y { { 42909, 10, -4 }, { -18694, 10, -4 }, { -1414, 10, -3 }, { 17579, 10, -4 }, { -23815, 10, -4 }, { 4389, 10, -4 }, { 13273, 10, -4 }, { -3217, 10, -3 }, { -22055, 10, -4 }, { -21394, 10, -4 }, { -986, 10, -3 }, { -23915, 10, -4 }, { -33492, 10, -4 }, { -17445, 10, -4 }, { -27103, 10, -4 }, { -7824, 10, -4 }, { -13231, 10, -4 }, { 26962, 10, -4 }, { -4458, 10, -4 }, { -11728, 10, -4 }, { 28915, 10, -4 }, { 9761, 10, -4 }, { 25213, 10, -4 }, { 1454, 10, -4 }, { 26684, 10, -4 }, { 4844, 10, -4 }, { 10883, 10, -4 }, { 17663, 10, -4 }, { 23702, 10, -4 }, { 27092, 10, -4 }, { -24206, 10, -4 }, { -4587, 10, -4 }, { -3598, 10, -4 }, { -26613, 10, -4 }, { -28061, 10, -4 }, { -37997, 10, -4 }, { -416, 10, -2 }, { -23689, 10, -4 }, { 29612, 10, -4 }, { 33729, 10, -4 }, { 39378, 10, -4 }, { 22805, 10, -4 }, { -7462, 10, -4 }, { 1483, 10, -3 }, { 31587, 10, -4 }, { 20152, 10, -4 }, { 23996, 10, -4 }, { 37003, 10, -4 }, { -2345, 10, -4 }, { 8618, 10, -4 }, { 20166, 10, -4 }, { 30951, 10, -4 } }, z { { -8505, 10, -4 }, { -23972, 10, -4 }, { -2029, 10, -4 }, { -7739, 10, -4 }, { -1016, 10, -4 }, { -8677, 10, -4 }, { -74, 10, -2 }, { 7674, 10, -4 }, { 7872, 10, -4 }, { 11749, 10, -4 }, { 20431, 10, -4 }, { 24653, 10, -4 }, { -1167, 10, -4 }, { -12729, 10, -4 }, { 1808, 10, -4 }, { -11357, 10, -4 }, { -13191, 10, -4 }, { -439, 10, -3 }, { -11915, 10, -4 }, { 2106, 10, -4 }, { 10304, 10, -4 }, { -8837, 10, -4 }, { 19706, 10, -4 }, { -453, 10, -4 }, { 34288, 10, -4 }, { 3438, 10, -4 }, { -6838, 10, -4 }, { 948, 10, -4 }, { -9327, 10, -4 }, { -5434, 10, -4 }, { 11737, 10, -4 }, { 25792, 10, -4 }, { 17197, 10, -4 }, { 25053, 10, -4 }, { 32861, 10, -4 }, { -11143, 10, -4 }, { 5885, 10, -4 }, { -15426, 10, -4 }, { -107, 10, -2 }, { -71, 10, -2 }, { 11921, 10, -4 }, { 12751, 10, -4 }, { -13083, 10, -4 }, { 18138, 10, -4 }, { 17676, 10, -4 }, { 36695, 10, -4 }, { 40838, 10, -4 }, { 36526, 10, -4 }, { 8426, 10, -4 }, { -10009, 10, -4 }, { 4037, 10, -4 }, { -14305, 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 "034C504400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 524474, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35523, 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 { "10615611 76 17913780422861981145", "11059048 146 18339377339464000572", "11135609 187 18337104666051507293", "11479125 193 18409732820672385473", "12788726 201 17703791414307038873", "13583140 156 17465394019219862273", "13590594 115 17256528522359313626", "13627167 48 17396726623479762764", "14251757 17 14045171880135409561", "14251764 38 18336827485471600960", "14289585 56 16254502825074344339", "14468879 13 18115866472179789538", "14787075 74 18115578396345097735", "15163728 17 17703519791837372023", "16067690 210 16343142407564283392", "20764821 26 17980195615015270480", "21796203 349 17758990050933370360", "245318 6 17968384553935576228", "3493558 16 18260828237122751999", "392239 28 18113905931710851483", "469060 322 17899435347751515897", "474 4 18262228932899487199", "4742675 86 18263098728517584739", "50150288 127 16622700046244027040", "56638632 10 17907311188427979033", "7288768 16 17749944578533983402", "9981440 41 18189889988824002914" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57674, 10, -2 }, { 1097, 10, -2 }, { 513, 10, -2 }, { 218, 10, -2 }, { 801, 10, -2 }, { 99, 10, -2 }, { 164, 10, -2 }, { 1078, 10, -2 }, { -244, 10, -2 }, { 21, 10, -1 }, { 129, 10, -2 }, { -291, 10, -2 }, { 51, 10, -2 }, { -278, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1222271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 146, 112, 42, 58, 141, 119, 93, 143, 14, 60, 111, 113, 62, 102, 72, 134, 61, 127, 50, 126, 33, 117, 125, 56, 68, 137, 144, 162, 53, 123, 153, 156, 107, 116, 166, 86, 51, 136, 82, 139, 154, 45, 38, 158, 12, 95, 71, 152, 110, 121, 122, 167, 9, 159, 36, 15, 140, 92, 75, 77, 5, 78, 67, 115, 8, 101, 39, 163, 87, 27, 63, 26, 37, 85, 69, 79, 55, 81, 65, 147, 4, 48, 129, 100, 32, 16, 66, 106, 83, 165, 64, 150, 103, 84, 31, 148, 74, 114, 131, 28, 164, 24, 120, 40, 2, 10, 54, 91, 161, 29, 108, 151, 20, 142, 118, 145, 105, 155, 47, 23, 96, 99, 13, 57, 130, 35, 90, 104, 6, 138, 44, 25, 21, 149, 97, 70, 30, 160, 11, 59, 49, 52, 98, 17, 157, 34, 109, 43, 94, 80, 133, 88, 128, 7, 132, 3, 18, 73, 41, 76, 22, 19, 124, 135, 46, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.18", "10 0.05", "11 -0.2", "12 -0.2", "13 0.48", "14 0.63", "15 0.3", "16 0.44", "17 -0.14", "18 0.3", "19 -0.14", "2 -0.57", "20 0.43", "22 0.62", "24 0.05", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.28", "30 0.18", "31 0.1", "32 0.1", "33 0.1", "34 0.1", "35 0.1", "38 0.15", "4 -0.57", "43 0.15", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "6 -0.51", "7 -0.3", "8 -0.34", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 96, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 2 acceptor", "1 25 hydrophobe", "1 4 acceptor", "1 6 acceptor", "5 3 8 9 15 20 rings", "6 24 26 27 28 29 30 rings", "6 6 7 16 17 19 22 rings" } } }, count { heavy-atom 30, 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 } } }