PC-Compounds ::= { { id { id cid 1472216 }, 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 }, element { cl, cl, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 20, 20, 21, 22, 22, 24, 24, 24 }, aid2 { 15, 18, 4, 9, 15, 23, 24, 19, 16, 19, 32, 21, 23, 10, 25, 26, 11, 12, 13, 27, 14, 28, 17, 29, 17, 30, 18, 20, 21, 31, 19, 22, 33, 34, 23, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 9, bottom 15, below -1, parity any, type tetrahedral }, planar { left 15, ltop 1, lbottom 3, right 18, rtop 2, rbottom 19, parity same, type planar } }, 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 }, conformers { { x { { 3556, 10, -3 }, { 5707, 10, -4 }, { 24373, 10, -4 }, { 38739, 10, -4 }, { -53396, 10, -4 }, { -7442, 10, -4 }, { -8576, 10, -4 }, { -38396, 10, -4 }, { 23062, 10, -4 }, { 25142, 10, -4 }, { 3795, 10, -3 }, { 14242, 10, -4 }, { 39884, 10, -4 }, { 16174, 10, -4 }, { 21382, 10, -4 }, { -20097, 10, -4 }, { 28996, 10, -4 }, { 9006, 10, -4 }, { -3233, 10, -4 }, { -24148, 10, -4 }, { -27321, 10, -4 }, { -35495, 10, -4 }, { -42205, 10, -4 }, { -59908, 10, -4 }, { 13261, 10, -4 }, { 30497, 10, -4 }, { 46507, 10, -4 }, { 4212, 10, -4 }, { 49868, 10, -4 }, { 7697, 10, -4 }, { 30501, 10, -4 }, { -3874, 10, -4 }, { -18664, 10, -4 }, { -2496, 10, -3 }, { -3892, 10, -3 }, { -63529, 10, -4 }, { -68574, 10, -4 }, { -53293, 10, -4 } }, y { { -33172, 10, -4 }, { -45535, 10, -4 }, { -9268, 10, -4 }, { -9041, 10, -4 }, { 16563, 10, -4 }, { -251, 10, -2 }, { -14746, 10, -4 }, { 1399, 10, -4 }, { 995, 10, -4 }, { 15535, 10, -4 }, { 20914, 10, -4 }, { 23481, 10, -4 }, { 34424, 10, -4 }, { 36991, 10, -4 }, { -24993, 10, -4 }, { -6587, 10, -4 }, { 42462, 10, -4 }, { -30017, 10, -4 }, { -22945, 10, -4 }, { 1037, 10, -4 }, { -6187, 10, -4 }, { 8972, 10, -4 }, { 8799, 10, -4 }, { 1602, 10, -3 }, { -397, 10, -4 }, { -2392, 10, -4 }, { 14747, 10, -4 }, { 19322, 10, -4 }, { 38684, 10, -4 }, { 43248, 10, -4 }, { 5298, 10, -3 }, { -14484, 10, -4 }, { 969, 10, -4 }, { -11737, 10, -4 }, { 15085, 10, -4 }, { 5904, 10, -4 }, { 22686, 10, -4 }, { 19552, 10, -4 } }, z { { -507, 10, -3 }, { -7775, 10, -4 }, { 8358, 10, -4 }, { 12668, 10, -4 }, { -794, 10, -4 }, { 15208, 10, -4 }, { -5923, 10, -4 }, { 8351, 10, -4 }, { -6505, 10, -4 }, { -3405, 10, -4 }, { -3917, 10, -4 }, { -5, 10, -3 }, { -1033, 10, -4 }, { 2832, 10, -4 }, { 455, 10, -4 }, { -4944, 10, -4 }, { 2341, 10, -4 }, { -856, 10, -4 }, { 39, 10, -2 }, { -15696, 10, -4 }, { 674, 10, -3 }, { -14425, 10, -4 }, { -2303, 10, -4 }, { 11843, 10, -4 }, { -11125, 10, -4 }, { -13817, 10, -4 }, { -6526, 10, -4 }, { 379, 10, -4 }, { -1412, 10, -4 }, { 5464, 10, -4 }, { 4588, 10, -4 }, { -14949, 10, -4 }, { -2507, 10, -3 }, { 15694, 10, -4 }, { -22702, 10, -4 }, { 13966, 10, -4 }, { 11453, 10, -4 }, { 19825, 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 "001676D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 706808, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 17902784494482734075", "10483366 6 18339942424448035662", "10615611 76 17701841894713678913", "10937287 8 18267584804457119972", "12422481 6 17898256577488576928", "12633257 1 18261941994739855876", "13140716 1 18334009518837429619", "13590594 115 17907866106444208642", "138480 1 18194965145381780716", "14251751 93 17762898071577110784", "14251764 75 18266750249610416713", "14363568 33 18337397032726904236", "15081414 286 18268143163464872878", "151778 21 18335985358428509277", "18785283 64 18334299755853353169", "19930381 70 18409727383216517865", "20567600 299 18340475677895557801", "20621476 13 18336817594193885213", "21041028 32 17832701266713546102", "21591340 35 18059572537484195089", "21860390 5 18342736265523372878", "22122407 14 18125176948441209281", "22182937 141 18050289468136908784", "23559900 14 18266179440177787835", "238 59 17757502565612826646", "23845131 108 18261956353496534923", "444735 79 17827096292275842395", "474 4 18412539890820830923", "5048184 11 18193835066255942436", "5252454 2 18188211034462959020", "5939293 188 18336818702680458834", "6443956 14 18193274087918947756", "9981440 41 18123459750973014226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47393, 10, -2 }, { 965, 10, -2 }, { 606, 10, -2 }, { 117, 10, -2 }, { 1278, 10, -2 }, { 75, 10, -2 }, { -1, 10, -2 }, { -817, 10, -2 }, { 123, 10, -2 }, { -761, 10, -2 }, { -19, 10, -2 }, { 77, 10, -2 }, { 22, 10, -2 }, { -19, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 965991, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2761, 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, 61, 50, 31, 26, 88, 21, 121, 36, 122, 103, 48, 90, 3, 80, 105, 54, 17, 20, 68, 118, 124, 57, 114, 74, 95, 134, 130, 9, 53, 109, 47, 70, 62, 58, 123, 29, 67, 111, 104, 2, 129, 55, 110, 19, 42, 97, 71, 102, 108, 11, 15, 49, 59, 76, 120, 92, 33, 40, 18, 63, 125, 66, 56, 60, 77, 115, 75, 85, 106, 12, 14, 133, 41, 8, 13, 34, 72, 99, 128, 101, 23, 64, 131, 16, 37, 78, 35, 7, 52, 44, 84, 119, 73, 107, 82, 43, 100, 87, 4, 30, 38, 65, 113, 96, 24, 22, 25, 93, 51, 132, 94, 27, 39, 5, 98, 69, 83, 45, 112, 127, 86, 79, 28, 81, 46, 32, 91, 116, 117, 89, 126, 10, 6 } } } } }, 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 -0.14", "10 -0.14", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.2", "16 0.12", "17 -0.15", "18 0.15", "19 0.62", "2 -0.14", "20 -0.15", "21 0.16", "22 -0.15", "23 0.39", "24 0.28", "27 0.15", "28 0.15", "29 0.15", "3 0.25", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "4 -0.5", "5 -0.36", "6 -0.57", "7 -0.55", "8 -0.62", "9 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "6 10 11 12 13 14 17 rings", "6 8 16 20 21 22 23 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }