PC-Compounds ::= { { id { id cid 46987867 }, 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 }, element { n, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 9, 11, 35, 18, 20, 18, 21, 6, 16, 7, 16, 7, 45, 9, 10, 27, 28, 29, 30, 16, 31, 32, 12, 33, 34, 20, 21, 17, 18, 19, 15, 17, 23, 22, 24, 36, 22, 37, 38, 39, 40, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 28435, 10, -4 }, { -15444, 10, -4 }, { -14543, 10, -4 }, { 82865, 10, -4 }, { 78111, 10, -4 }, { 89483, 10, -4 }, { 86974, 10, -4 }, { 51746, 10, -4 }, { 42214, 10, -4 }, { 66319, 10, -4 }, { 19219, 10, -4 }, { 4989, 10, -4 }, { -34639, 10, -4 }, { -52692, 10, -4 }, { -61579, 10, -4 }, { 75869, 10, -4 }, { -39252, 10, -4 }, { -20762, 10, -4 }, { -43379, 10, -4 }, { -2496, 10, -4 }, { -1624, 10, -4 }, { -56764, 10, -4 }, { -57507, 10, -4 }, { -7502, 10, -3 }, { -70891, 10, -4 }, { -79631, 10, -4 }, { 49398, 10, -4 }, { 50361, 10, -4 }, { 4455, 10, -3 }, { 43771, 10, -4 }, { 6867, 10, -3 }, { 67889, 10, -4 }, { 20738, 10, -4 }, { 21444, 10, -4 }, { 27048, 10, -4 }, { -3246, 10, -3 }, { -40114, 10, -4 }, { 1749, 10, -4 }, { 3358, 10, -4 }, { -63425, 10, -4 }, { -50859, 10, -4 }, { -82029, 10, -4 }, { -74489, 10, -4 }, { -9005, 10, -3 }, { 96008, 10, -4 } }, y { { -8986, 10, -4 }, { -17874, 10, -4 }, { -3663, 10, -4 }, { 4477, 10, -4 }, { 16373, 10, -4 }, { 16099, 10, -4 }, { 2348, 10, -3 }, { -1781, 10, -4 }, { -13005, 10, -4 }, { -5747, 10, -4 }, { -19599, 10, -4 }, { -15941, 10, -4 }, { -5693, 10, -4 }, { 10475, 10, -4 }, { 1243, 10, -4 }, { 5088, 10, -4 }, { 6852, 10, -4 }, { -9276, 10, -4 }, { -1477, 10, -3 }, { -21003, 10, -4 }, { -7228, 10, -4 }, { -11339, 10, -4 }, { 23056, 10, -4 }, { 4866, 10, -4 }, { 26486, 10, -4 }, { 1741, 10, -3 }, { 7351, 10, -4 }, { 622, 10, -4 }, { -22033, 10, -4 }, { -15316, 10, -4 }, { -15017, 10, -4 }, { -7726, 10, -4 }, { -2189, 10, -3 }, { -28851, 10, -4 }, { -7004, 10, -4 }, { 14058, 10, -4 }, { -24656, 10, -4 }, { -27916, 10, -4 }, { -2684, 10, -4 }, { -18597, 10, -4 }, { 30313, 10, -4 }, { -2071, 10, -4 }, { 36249, 10, -4 }, { 20087, 10, -4 }, { 19133, 10, -4 } }, z { { 2629, 10, -4 }, { -7747, 10, -4 }, { 11694, 10, -4 }, { -12361, 10, -4 }, { 6311, 10, -4 }, { -11457, 10, -4 }, { -555, 10, -4 }, { 811, 10, -4 }, { 4882, 10, -4 }, { 3313, 10, -4 }, { 6831, 10, -4 }, { 4827, 10, -4 }, { -833, 10, -4 }, { 1307, 10, -4 }, { -4702, 10, -4 }, { -1003, 10, -4 }, { 3171, 10, -4 }, { 115, 10, -3 }, { -6742, 10, -4 }, { -5602, 10, -4 }, { 13242, 10, -4 }, { -867, 10, -3 }, { 5276, 10, -4 }, { -6563, 10, -4 }, { 335, 10, -3 }, { -2559, 10, -4 }, { 6438, 10, -4 }, { -9813, 10, -4 }, { -895, 10, -4 }, { 1549, 10, -3 }, { -2058, 10, -4 }, { 13984, 10, -4 }, { 17461, 10, -4 }, { 1354, 10, -4 }, { -7281, 10, -4 }, { 7708, 10, -4 }, { -9878, 10, -4 }, { -12813, 10, -4 }, { 21748, 10, -4 }, { -13289, 10, -4 }, { 9916, 10, -4 }, { -11161, 10, -4 }, { 6465, 10, -4 }, { -4055, 10, -4 }, { -18606, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CCFA5B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 542696, 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 { 45698, 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 { "10 15 14490192717998824926", "10369192 42 18343298159125842551", "106641 1 17894354359476858419", "10669705 176 18202567263366088750", "11181472 205 18269841921983610834", "11315181 36 18260827099631489035", "11386260 185 15913036660728916496", "12539765 74 18413111632952752358", "13248334 5 18121499051354402970", "13668630 136 12175616269949096050", "13673619 4 12319738055612145162", "14026016 60 16056330415082320422", "14251757 52 18334573547592234784", "14849402 71 18259985985092754205", "14931854 50 17489592255823400682", "150020 25 17346597500134418112", "15183329 4 17917712392322343082", "15198563 99 15554451747655497073", "15461852 350 17703504472005467031", "15510800 12 11311770730387143548", "15690457 1 9943804482835651284", "15706992 2 18040727947538876817", "1577012 14 18409725158254848466", "16989713 51 17416955318053380711", "16994733 274 18334008380855570160", "1754908 1 13045944616485403140", "1754911 235 18343584045197372636", "1768 124 8790892887225239304", "1768 4 18409175389977954833", "17686467 74 18114178683925221663", "1818759 1 11600002175927286709", "18643901 69 12535631569797464064", "195137 175 18413393124470365840", "20165401 70 10159434102681376508", "2026 5 11383845848519438516", "20505436 4 18408035213252452882", "20526848 3 18408041801773469346", "21095123 293 18334013860960124053", "21102433 48 11170209661828587657", "21298829 104 18407762538836953972", "21307412 95 14261344782318029367", "21585482 111 18262233309862182493", "22224240 67 16370725919862077186", "23528940 14 10087375392168223260", "23576562 1 17630590414107153261", "24771293 8 18187365428168576092", "2835820 33 18187370974137640587", "3178227 256 14418137314256743222", "33532 11 10015864284708302448", "3383291 50 8790877493181988909", "3711267 37 18410023130032566688", "406291 66 10591769770987191732", "4073 2 18333734602635249587", "4107672 100 17917988421012101439", "445580 37 17917712370715592353", "4516262 110 18115578254837718423", "4616759 239 14273739513249451013", "5470011 282 15841270437409640856", "5718773 13 9655573011499044522", "5758199 1 18040715857390996914", "5911458 16 18408044004923173076", "5937810 71 17846506893995087265", "59682541 35 17240489104515159881", "636775 72 18334575695092544741", "9953998 17 16081092588738082083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5002, 10, -1 }, { 3042, 10, -2 }, { 251, 10, -2 }, { 99, 10, -2 }, { 5135, 10, -2 }, { 91, 10, -2 }, { 0, 10, 0 }, { 2644, 10, -2 }, { -693, 10, -2 }, { -44, 10, -2 }, { 0, 10, 0 }, { 4, 10, -1 }, { -7, 10, -2 }, { -182, 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 { 1089623, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 267, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 120, 34, 97, 76, 40, 121, 81, 78, 25, 32, 13, 128, 118, 87, 115, 110, 16, 96, 65, 66, 93, 41, 63, 39, 122, 117, 89, 26, 72, 88, 21, 98, 33, 8, 126, 55, 56, 85, 38, 3, 17, 45, 31, 19, 67, 80, 79, 102, 90, 109, 27, 44, 51, 20, 59, 43, 86, 99, 4, 29, 52, 35, 53, 94, 103, 107, 28, 64, 48, 22, 36, 9, 105, 84, 2, 62, 106, 104, 5, 95, 75, 54, 49, 68, 123, 71, 77, 83, 11, 24, 100, 7, 125, 18, 113, 37, 57, 47, 73, 127, 58, 46, 111, 12, 70, 42, 92, 119, 30, 60, 91, 101, 6, 14, 116, 112, 124, 23, 15, 61, 10, 114, 50, 108, 82, 69, 74 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.9", "10 0.18", "11 0.41", "12 -0.14", "16 0.34", "17 -0.15", "18 0.62", "19 -0.15", "2 -0.62", "20 0.16", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.62", "35 0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.27", "5 -0.23", "6 0.57", "7 -0.42", "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 { 7, 10, 0 } }, { 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 1 cation", "1 1 donor", "1 2 acceptor", "3 2 3 18 cation", "3 4 5 16 cation", "5 4 5 6 7 16 rings", "6 13 14 15 17 19 22 rings", "6 14 15 23 24 25 26 rings", "6 2 3 12 18 20 21 rings" } } }, count { heavy-atom 26, 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 2 } } }