PC-Compounds ::= { { id { id cid 60565818 }, 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 }, element { o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 17, 22, 14, 15, 35, 5, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 9, 10, 11, 12, 32, 13, 33, 13, 14, 34, 16, 36, 37, 17, 18, 19, 20, 38, 21, 39, 21, 40, 41, 23, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 5844, 10, -4 }, { 29147, 10, -4 }, { 9325, 10, -4 }, { -47995, 10, -4 }, { -56003, 10, -4 }, { -33031, 10, -4 }, { -53755, 10, -4 }, { -29505, 10, -4 }, { -3921, 10, -3 }, { -16133, 10, -4 }, { -35399, 10, -4 }, { -12458, 10, -4 }, { -2209, 10, -3 }, { 1432, 10, -4 }, { 23221, 10, -4 }, { 32393, 10, -4 }, { 34932, 10, -4 }, { 38406, 10, -4 }, { 43484, 10, -4 }, { 46959, 10, -4 }, { 49496, 10, -4 }, { 20802, 10, -4 }, { 10136, 10, -4 }, { -50136, 10, -4 }, { -51019, 10, -4 }, { -5298, 10, -3 }, { -6668, 10, -3 }, { -29614, 10, -4 }, { -27674, 10, -4 }, { -59062, 10, -4 }, { -58082, 10, -4 }, { -8768, 10, -4 }, { -42824, 10, -4 }, { -19463, 10, -4 }, { 5194, 10, -4 }, { 25401, 10, -4 }, { 2468, 10, -3 }, { 3652, 10, -3 }, { 45628, 10, -4 }, { 51642, 10, -4 }, { 5617, 10, -3 }, { 1597, 10, -3 }, { 26918, 10, -4 }, { 14717, 10, -4 }, { 4184, 10, -4 }, { 3458, 10, -4 } }, y { { 27594, 10, -4 }, { -18357, 10, -4 }, { 6778, 10, -4 }, { -21246, 10, -4 }, { -11139, 10, -4 }, { -18446, 10, -4 }, { 2988, 10, -4 }, { -391, 10, -3 }, { 6223, 10, -4 }, { -409, 10, -4 }, { 1962, 10, -3 }, { 12953, 10, -4 }, { 22961, 10, -4 }, { 16423, 10, -4 }, { 881, 10, -3 }, { 4968, 10, -4 }, { -8445, 10, -4 }, { 14985, 10, -4 }, { -11841, 10, -4 }, { 11589, 10, -4 }, { -1824, 10, -4 }, { -2757, 10, -3 }, { -32702, 10, -4 }, { -31421, 10, -4 }, { -20724, 10, -4 }, { -11662, 10, -4 }, { -1357, 10, -3 }, { -21452, 10, -4 }, { -24606, 10, -4 }, { 4126, 10, -4 }, { 10162, 10, -4 }, { -8392, 10, -4 }, { 2754, 10, -3 }, { 33431, 10, -4 }, { -1959, 10, -4 }, { 2821, 10, -4 }, { 19301, 10, -4 }, { 2548, 10, -3 }, { -22242, 10, -4 }, { 19388, 10, -4 }, { -4467, 10, -4 }, { -2274, 10, -3 }, { -35909, 10, -4 }, { -37802, 10, -4 }, { -24486, 10, -4 }, { -39706, 10, -4 } }, z { { 2211, 10, -4 }, { 8468, 10, -4 }, { 11817, 10, -4 }, { -1757, 10, -4 }, { -9864, 10, -4 }, { -3018, 10, -4 }, { -4502, 10, -4 }, { -1062, 10, -4 }, { -2161, 10, -4 }, { 134, 10, -3 }, { -471, 10, -4 }, { 2899, 10, -4 }, { 2017, 10, -4 }, { 5444, 10, -4 }, { 15234, 10, -4 }, { 3986, 10, -4 }, { 1123, 10, -4 }, { -3634, 10, -4 }, { -9361, 10, -4 }, { -14117, 10, -4 }, { -16981, 10, -4 }, { 1476, 10, -4 }, { 10912, 10, -4 }, { -5214, 10, -4 }, { 8779, 10, -4 }, { -20401, 10, -4 }, { -946, 10, -3 }, { -13002, 10, -4 }, { 4306, 10, -4 }, { 5034, 10, -4 }, { -11577, 10, -4 }, { 1557, 10, -4 }, { -1083, 10, -4 }, { 3283, 10, -4 }, { 1487, 10, -3 }, { 2415, 10, -3 }, { 18065, 10, -4 }, { -1535, 10, -4 }, { -11659, 10, -4 }, { -2005, 10, -3 }, { -25133, 10, -4 }, { -711, 10, -3 }, { -2132, 10, -4 }, { 19452, 10, -4 }, { 1499, 10, -3 }, { 5816, 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 "039C293A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5777, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30468, 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 { "10498660 4 18408044030666336570", "10616163 171 18341049623102218555", "108634 29 18338811121114326566", "11186622 123 18339352058933042343", "11578080 2 17533205380918632471", "12553582 1 18410852183447936459", "12596602 18 13110952133006565415", "12670546 177 17966968331039538693", "12788726 201 17630329627945904945", "13150687 139 18190194545730598076", "13617811 41 18261103115319840013", "14528608 73 18334296482734709646", "14617045 38 18411142437512120019", "14790565 3 17692534412699644249", "14931854 50 18409451375332411502", "15250474 111 18337665300705702723", "15537594 2 18340216219290211971", "17492 54 17968106369082921228", "17909252 39 17630616618088306942", "18681886 176 18410007724801631346", "20281475 54 18339920424655354553", "20645477 70 17917988395326368128", "20871999 31 18408891740988143080", "21054139 6 18408604747658822094", "21857420 4 15402396139685673070", "2215653 11 18201993340166683253", "22393880 68 18339927017767471732", "22950370 63 18343026596722757657", "235170 7 17530954770410039135", "23559900 14 18341040921883930153", "238 59 18261123924425527874", "239999 70 18060137674203027876", "2871803 45 18412543223551720866", "3004659 81 18261950761195563458", "314173 41 18342738524365037512", "463206 1 18269833288962488031", "465052 167 17346604096719193828", "59755656 215 18410005547132126727", "6823239 73 18130780174889559674", "960060 61 18408604768595530100" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45661, 10, -2 }, { 1234, 10, -2 }, { 315, 10, -2 }, { 119, 10, -2 }, { 454, 10, -2 }, { 133, 10, -2 }, { -9, 10, -2 }, { 23, 10, -1 }, { -553, 10, -2 }, { 13, 10, -2 }, { 67, 10, -2 }, { -133, 10, -2 }, { 8, 10, -2 }, { -73, 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 { 97312, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2532, 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, 78, 70, 43, 109, 38, 89, 20, 67, 106, 126, 51, 68, 99, 40, 77, 50, 98, 87, 19, 90, 95, 36, 108, 34, 35, 69, 103, 124, 57, 33, 62, 84, 117, 96, 113, 45, 121, 13, 112, 118, 100, 85, 114, 65, 66, 11, 76, 101, 82, 71, 94, 122, 88, 127, 32, 102, 24, 61, 74, 63, 52, 93, 53, 125, 44, 105, 129, 5, 58, 64, 80, 41, 28, 16, 79, 56, 128, 107, 111, 6, 92, 26, 116, 31, 49, 23, 73, 18, 15, 30, 75, 27, 47, 48, 115, 8, 46, 97, 21, 104, 55, 59, 3, 4, 72, 119, 60, 130, 110, 22, 7, 10, 12, 42, 123, 83, 14, 25, 2, 9, 91, 29, 86, 39, 17, 54, 37, 81, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 0.54", "15 0.44", "16 -0.14", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.28", "3 -0.73", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "38 0.15", "39 0.15", "40 0.15", "41 0.15", "6 0.14", "7 0.14", "8 -0.14", "9 -0.14" } }, { 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 { 68, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "6 16 17 18 19 20 21 rings", "6 4 5 6 7 8 9 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 23, 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 5 } } }