PC-Compounds ::= { { id { id cid 9372276 }, 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, 53, 54, 55, 56 }, element { cl, o, o, o, n, n, n, 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, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 15, 20, 21, 10, 11, 18, 29, 12, 13, 15, 16, 19, 21, 20, 23, 52, 14, 15, 16, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 17, 39, 40, 41, 42, 19, 43, 44, 20, 45, 46, 47, 48, 22, 49, 50, 51, 24, 25, 26, 27, 53, 28, 54, 28, 55, 56 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 14, top 15, bottom 16, below 30, parity clockwise, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 56795, 10, -4 }, { -28854, 10, -4 }, { 33384, 10, -4 }, { -67823, 10, -4 }, { 7012, 10, -4 }, { -17633, 10, -4 }, { -5522, 10, -3 }, { 4103, 10, -3 }, { -41504, 10, -4 }, { 6408, 10, -4 }, { -6034, 10, -4 }, { -5017, 10, -4 }, { -1729, 10, -3 }, { -53493, 10, -4 }, { -28842, 10, -4 }, { -42331, 10, -4 }, { -66643, 10, -4 }, { 18698, 10, -4 }, { -66959, 10, -4 }, { 31777, 10, -4 }, { -56867, 10, -4 }, { -44283, 10, -4 }, { 54342, 10, -4 }, { 624, 10, -2 }, { 59036, 10, -4 }, { 75474, 10, -4 }, { 72109, 10, -4 }, { 80327, 10, -4 }, { 8492, 10, -4 }, { -42221, 10, -4 }, { 4886, 10, -4 }, { 15814, 10, -4 }, { -498, 10, -3 }, { -7584, 10, -4 }, { -3124, 10, -4 }, { -5813, 10, -4 }, { -15811, 10, -4 }, { -26524, 10, -4 }, { -53203, 10, -4 }, { -53249, 10, -4 }, { -33917, 10, -4 }, { -41627, 10, -4 }, { -67802, 10, -4 }, { -75073, 10, -4 }, { 18871, 10, -4 }, { 16956, 10, -4 }, { -66851, 10, -4 }, { -762, 10, -2 }, { -38259, 10, -4 }, { -46927, 10, -4 }, { -38547, 10, -4 }, { 38127, 10, -4 }, { 53416, 10, -4 }, { 8201, 10, -3 }, { 75905, 10, -4 }, { 90505, 10, -4 } }, y { { -28876, 10, -4 }, { 24095, 10, -4 }, { 12108, 10, -4 }, { -28222, 10, -4 }, { 2733, 10, -4 }, { 14342, 10, -4 }, { -10272, 10, -4 }, { -733, 10, -3 }, { 9852, 10, -4 }, { 11183, 10, -4 }, { -4513, 10, -4 }, { 21152, 10, -4 }, { 5689, 10, -4 }, { 18597, 10, -4 }, { 1676, 10, -3 }, { -3865, 10, -4 }, { 11352, 10, -4 }, { -6713, 10, -4 }, { -2371, 10, -4 }, { 671, 10, -4 }, { -22947, 10, -4 }, { -30418, 10, -4 }, { -4036, 10, -4 }, { -13139, 10, -4 }, { 8554, 10, -4 }, { -957, 10, -3 }, { 12122, 10, -4 }, { 306, 10, -3 }, { 912, 10, -3 }, { 8816, 10, -4 }, { 4375, 10, -4 }, { 16573, 10, -4 }, { -10141, 10, -4 }, { -11427, 10, -4 }, { 2817, 10, -3 }, { 27037, 10, -4 }, { 1219, 10, -3 }, { 167, 10, -4 }, { 28066, 10, -4 }, { 21193, 10, -4 }, { -10111, 10, -4 }, { -289, 10, -3 }, { 10163, 10, -4 }, { 17402, 10, -4 }, { -11941, 10, -4 }, { -13876, 10, -4 }, { -1339, 10, -4 }, { -7575, 10, -4 }, { -32246, 10, -4 }, { -40097, 10, -4 }, { -24794, 10, -4 }, { -167, 10, -2 }, { 16183, 10, -4 }, { -16513, 10, -4 }, { 21954, 10, -4 }, { 584, 10, -3 } }, z { { 11893, 10, -4 }, { 14954, 10, -4 }, { -13427, 10, -4 }, { -2806, 10, -4 }, { -11224, 10, -4 }, { -2895, 10, -4 }, { 485, 10, -3 }, { -2663, 10, -4 }, { 1027, 10, -4 }, { 1304, 10, -4 }, { -13682, 10, -4 }, { 16, 10, -4 }, { -14734, 10, -4 }, { 4805, 10, -4 }, { 5035, 10, -4 }, { 7752, 10, -4 }, { 1943, 10, -4 }, { -11032, 10, -4 }, { 8612, 10, -4 }, { -9295, 10, -4 }, { -72, 10, -3 }, { -435, 10, -3 }, { 831, 10, -4 }, { 749, 10, -3 }, { -2601, 10, -4 }, { 10798, 10, -4 }, { 71, 10, -3 }, { 7409, 10, -4 }, { -19163, 10, -4 }, { -9831, 10, -4 }, { 9758, 10, -4 }, { 2591, 10, -4 }, { -23012, 10, -4 }, { -5321, 10, -4 }, { -8195, 10, -4 }, { 921, 10, -3 }, { -23441, 10, -4 }, { -1636, 10, -3 }, { -724, 10, -4 }, { 1547, 10, -3 }, { 4699, 10, -4 }, { 18664, 10, -4 }, { -8903, 10, -4 }, { 5456, 10, -4 }, { -20651, 10, -4 }, { -2932, 10, -4 }, { 19527, 10, -4 }, { 5908, 10, -4 }, { 4588, 10, -4 }, { -8718, 10, -4 }, { -11766, 10, -4 }, { 49, 10, -4 }, { -7758, 10, -4 }, { 1602, 10, -3 }, { -192, 10, -3 }, { 9986, 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 "008F027400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705834, 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 { 45671, 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 17918273147505303636", "106641 1 18131632291826679817", "10939801 23 18269555104131010910", "11273773 118 8574436461012230197", "11408170 132 9511457862985737002", "11646440 116 16128657453466593152", "11724838 91 18334576867813119876", "11963148 33 17477202099856101863", "12596602 18 18410572856181746712", "12838862 33 18342738482654794789", "13177829 20 18412262848593118152", "13533116 47 18114464453869157138", "13668630 136 15864077584980824945", "13782708 43 16950562147656867004", "13964095 4 7997971271416973028", "14211702 104 18334304157936856034", "14251764 18 18260268568798274534", "14394314 77 18334859390186993777", "14461889 52 17917714587029733558", "15021287 119 17240488013556712941", "15064981 194 12390644555665187416", "15183329 4 9439404623031179638", "15352257 5 18408038516039144234", "15716309 27 18186521003391398372", "15728490 51 18409165524432625162", "1768 4 16056590002678888656", "17780758 139 18413387644772383239", "19377110 9 18413105061567607190", "19611394 137 18060142076190773522", "20028762 73 18334295340812232514", "21130935 74 18411137992300427930", "21223535 225 15430306993754389733", "22224240 67 17203888548237816189", "23559900 14 18342454885669445345", "255183 313 16988558026264099134", "2838139 119 11311782786381409398", "3663271 9 18411138009448044600", "38570 142 11815898950605057756", "392239 28 18271536359369369761", "397830 11 17917139615341336656", "4058900 60 10303821985713059804", "4760202 70 18117842320608126438", "5104073 3 18202280333585713952", "5758199 1 15698000717223493501", "59682541 35 17704069616064567097", "5969126 39 17095517388106930805", "68570916 9 18334861661987550444", "9689198 14 13254801234957688027", "99344 41 18335419028625885786", "9953998 17 18131354107501526985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54056, 10, -2 }, { 2451, 10, -2 }, { 28, 10, -1 }, { 121, 10, -2 }, { 1848, 10, -2 }, { 182, 10, -2 }, { 14, 10, -2 }, { 785, 10, -2 }, { -794, 10, -2 }, { -329, 10, -2 }, { -45, 10, -2 }, { 35, 10, -2 }, { -1, 10, -2 }, { -211, 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 { 1113104, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3091, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 41, 144, 60, 141, 33, 135, 138, 80, 82, 2, 47, 106, 121, 117, 123, 74, 15, 140, 96, 79, 142, 72, 52, 45, 75, 108, 128, 51, 107, 62, 18, 65, 112, 22, 57, 61, 115, 25, 9, 44, 28, 78, 104, 43, 131, 97, 103, 137, 49, 132, 58, 46, 76, 93, 53, 139, 92, 12, 69, 95, 143, 27, 127, 64, 110, 91, 68, 6, 71, 30, 29, 134, 98, 67, 55, 14, 19, 84, 126, 119, 109, 10, 23, 7, 105, 90, 16, 17, 122, 94, 86, 66, 70, 21, 118, 88, 99, 56, 24, 48, 8, 124, 11, 85, 37, 136, 32, 4, 31, 89, 73, 129, 100, 81, 5, 59, 35, 116, 113, 102, 3, 77, 125, 13, 20, 34, 120, 36, 40, 54, 63, 42, 83, 38, 133, 111, 26, 87, 130, 50, 114, 39, 101 } } } } }, 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 -0.18", "10 0.5", "11 0.5", "12 0.3", "13 0.3", "15 0.57", "16 0.3", "18 0.56", "19 0.3", "2 -0.57", "20 0.57", "21 0.57", "22 0.06", "23 0.12", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.45", "3 -0.57", "4 -0.57", "5 -0.96", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.66", "7 -0.66", "8 -0.55", "9 0.06" } }, { 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 { 94, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 8 donor", "6 23 24 25 26 27 28 rings", "6 5 6 10 11 12 13 rings", "6 7 9 14 16 17 19 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }