PC-Compounds ::= { { id { id cid 853 }, 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 }, element { i, i, i, i, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 19, 19, 20, 20, 21, 21, 22, 23 }, aid2 { 16, 17, 22, 23, 15, 19, 18, 34, 18, 24, 35, 11, 30, 31, 11, 12, 25, 26, 18, 27, 13, 14, 17, 28, 16, 29, 16, 17, 20, 21, 23, 32, 22, 33, 24, 24 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double } }, stereo { tetrahedral { center 11, above 9, top 10, bottom 18, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 1452, 10, -4 }, { 6345, 10, -4 }, { 65938, 10, -4 }, { 18753, 10, -4 }, { 14386, 10, -4 }, { -31973, 10, -4 }, { -53925, 10, -4 }, { 49106, 10, -4 }, { -56915, 10, -4 }, { -40747, 10, -4 }, { -43722, 10, -4 }, { -25993, 10, -4 }, { -18409, 10, -4 }, { -20345, 10, -4 }, { 1051, 10, -4 }, { -6726, 10, -4 }, { -4789, 10, -4 }, { -44013, 10, -4 }, { 2309, 10, -3 }, { 18003, 10, -4 }, { 36684, 10, -4 }, { 4546, 10, -3 }, { 2678, 10, -3 }, { 40508, 10, -4 }, { -46169, 10, -4 }, { -44437, 10, -4 }, { -36421, 10, -4 }, { -23087, 10, -4 }, { -26525, 10, -4 }, { -57069, 10, -4 }, { -63932, 10, -4 }, { 7429, 10, -4 }, { 40319, 10, -4 }, { -32272, 10, -4 }, { 58178, 10, -4 } }, y { { -7053, 10, -4 }, { -25381, 10, -4 }, { -2308, 10, -4 }, { 33282, 10, -4 }, { -18028, 10, -4 }, { 21687, 10, -4 }, { 18411, 10, -4 }, { 23604, 10, -4 }, { 6274, 10, -4 }, { -8502, 10, -4 }, { 5797, 10, -4 }, { -1106, 10, -3 }, { -15826, 10, -4 }, { -8577, 10, -4 }, { -15723, 10, -4 }, { -10925, 10, -4 }, { -18173, 10, -4 }, { 15715, 10, -4 }, { -7595, 10, -4 }, { 4553, 10, -4 }, { -9537, 10, -4 }, { 989, 10, -4 }, { 1508, 10, -3 }, { 13298, 10, -4 }, { -10714, 10, -4 }, { -15822, 10, -4 }, { 9223, 10, -4 }, { -17662, 10, -4 }, { -4861, 10, -4 }, { 91, 10, -4 }, { 2599, 10, -4 }, { 6439, 10, -4 }, { -19213, 10, -4 }, { 28166, 10, -4 }, { 20549, 10, -4 } }, z { { -32376, 10, -4 }, { 25635, 10, -4 }, { -417, 10, -3 }, { 11084, 10, -4 }, { -4825, 10, -4 }, { -588, 10, -3 }, { -10565, 10, -4 }, { 5429, 10, -4 }, { 13866, 10, -4 }, { 2832, 10, -4 }, { 7603, 10, -4 }, { 78, 10, -3 }, { 11344, 10, -4 }, { -11621, 10, -4 }, { -2973, 10, -4 }, { -13511, 10, -4 }, { 9454, 10, -4 }, { -3899, 10, -4 }, { -2264, 10, -4 }, { 2002, 10, -4 }, { -4012, 10, -4 }, { -1417, 10, -4 }, { 4597, 10, -4 }, { 2887, 10, -4 }, { -6465, 10, -4 }, { 10154, 10, -4 }, { 15026, 10, -4 }, { 20985, 10, -4 }, { -19756, 10, -4 }, { 21972, 10, -4 }, { 7443, 10, -4 }, { 3486, 10, -4 }, { -7372, 10, -4 }, { -13239, 10, -4 }, { 3706, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000035500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691213, 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 { 66029, 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 { "10006869 2 17972020454226175149", "10165383 225 17821449036861445606", "11763715 3 17471026138046452902", "12236239 1 17275388733400249318", "12596602 18 15575007199035956725", "12633257 1 17532081877339828372", "12788726 201 18340488838556113544", "13103583 49 14562539453324235261", "13149001 5 14763768866809010175", "13402501 40 18410011026814479673", "13544653 18 10953457423209286075", "13583140 156 18341904021015457815", "14178342 30 17313396646970055083", "14279260 333 18267584616480950198", "14466204 15 18410004417175816040", "14739800 52 18189041024102662321", "14790565 3 17476356579952448112", "15209294 21 18040152899084926639", "15238133 3 18336271214946673060", "15295992 7 18336552736593030810", "15475509 84 17393590398934442025", "19930381 70 16540721743418384467", "20511986 3 17274528937135248482", "20723712 36 16950291693097110135", "20739085 24 16733550386167979931", "21033648 29 17967251983986635417", "21279426 13 18411422804603305772", "21475661 188 18408880758920368937", "21709351 56 18059853999527796454", "23227448 37 18342173418791402519", "23402539 116 13686303469699040046", "23419403 2 15232405212402377214", "2838139 119 18202561757112565429", "3633792 109 16128109840909898686", "392239 28 18115322171491014203", "4325135 7 17917712418720095415", "469060 322 16038015166439979194", "5081480 168 16626901018507262189", "57724786 102 18190179169473319340", "5895379 119 17626098646792599121", "5951187 136 17262998057789407189", "59755656 520 18186519920991730690", "633830 44 18335411413828035878", "9981440 41 16905225185950760776" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51319, 10, -2 }, { 1191, 10, -2 }, { 312, 10, -2 }, { 221, 10, -2 }, { 102, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { 608, 10, -2 }, { 27, 10, -2 }, { 34, 10, -2 }, { 17, 10, -1 }, { -58, 10, -2 }, { -127, 10, -2 }, { 112, 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 { 1008296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3188, 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 { 1, 23, 19, 27, 28, 14, 20, 24, 15, 9, 13, 22, 25, 12, 8, 10, 11, 26, 18, 21, 3, 7, 4, 6, 5, 17, 16, 2 } } } } }, 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 -0.08", "10 0.14", "11 0.33", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.08", "16 0.08", "17 0.08", "18 0.66", "19 0.08", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.08", "28 0.15", "29 0.15", "3 -0.08", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "34 0.5", "35 0.45", "4 -0.08", "5 -0.17", "6 -0.65", "7 -0.57", "8 -0.53", "9 -0.99" } }, { 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 { 5, 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 { "13", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 hydrophobe", "1 4 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "3 6 7 18 anion", "6 12 13 14 15 16 17 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }