PC-Compounds ::= { { id { id cid 68352966 }, 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 { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22 }, aid2 { 15, 16, 7, 9, 11, 20, 6, 27, 28, 15, 17, 7, 8, 23, 8, 24, 25, 26, 10, 11, 12, 29, 13, 14, 15, 14, 30, 31, 17, 18, 19, 21, 32, 22, 33, 34, 35, 36, 22, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 23, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 8, bottom 6, below 24, parity counterclockwise, 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 }, conformers { { x { { -26314, 10, -4 }, { 3052, 10, -3 }, { 38708, 10, -4 }, { 55488, 10, -4 }, { -21014, 10, -4 }, { 44305, 10, -4 }, { 31066, 10, -4 }, { 3958, 10, -3 }, { 21386, 10, -4 }, { 7829, 10, -4 }, { 25497, 10, -4 }, { -1618, 10, -4 }, { 1605, 10, -3 }, { 2492, 10, -4 }, { -15652, 10, -4 }, { -39481, 10, -4 }, { -34678, 10, -4 }, { -53081, 10, -4 }, { -43832, 10, -4 }, { 42062, 10, -4 }, { -61928, 10, -4 }, { -57385, 10, -4 }, { 4402, 10, -3 }, { 22329, 10, -4 }, { 44504, 10, -4 }, { 36308, 10, -4 }, { 64328, 10, -4 }, { 55072, 10, -4 }, { 469, 10, -3 }, { 18513, 10, -4 }, { -4357, 10, -4 }, { -56699, 10, -4 }, { -40391, 10, -4 }, { 52958, 10, -4 }, { 37868, 10, -4 }, { 39313, 10, -4 }, { -72496, 10, -4 }, { -64412, 10, -4 } }, y { { 15179, 10, -4 }, { -8954, 10, -4 }, { 17377, 10, -4 }, { -22691, 10, -4 }, { -656, 10, -3 }, { -26572, 10, -4 }, { -19633, 10, -4 }, { -17269, 10, -4 }, { 886, 10, -4 }, { -2338, 10, -4 }, { 14099, 10, -4 }, { 765, 10, -3 }, { 24088, 10, -4 }, { 20863, 10, -4 }, { 4317, 10, -4 }, { 4609, 10, -4 }, { -6536, 10, -4 }, { 6074, 10, -4 }, { -16555, 10, -4 }, { 3111, 10, -3 }, { -3984, 10, -4 }, { -1516, 10, -3 }, { -37177, 10, -4 }, { -25974, 10, -4 }, { -7679, 10, -4 }, { -21638, 10, -4 }, { -25272, 10, -4 }, { -27834, 10, -4 }, { -12647, 10, -4 }, { 34557, 10, -4 }, { 29135, 10, -4 }, { 14772, 10, -4 }, { -25327, 10, -4 }, { 31896, 10, -4 }, { 37421, 10, -4 }, { 34588, 10, -4 }, { -3046, 10, -4 }, { -22883, 10, -4 } }, z { { -7361, 10, -4 }, { 6338, 10, -4 }, { 2835, 10, -4 }, { 4182, 10, -4 }, { 5468, 10, -4 }, { -4442, 10, -4 }, { -31, 10, -2 }, { -15228, 10, -4 }, { 4026, 10, -4 }, { 3425, 10, -4 }, { 2271, 10, -4 }, { 1067, 10, -4 }, { -87, 10, -4 }, { -69, 10, -3 }, { 444, 10, -4 }, { -3865, 10, -4 }, { 3077, 10, -4 }, { -7039, 10, -4 }, { 697, 10, -3 }, { 934, 10, -4 }, { -307, 10, -3 }, { 3845, 10, -4 }, { -673, 10, -3 }, { -4235, 10, -4 }, { -16321, 10, -4 }, { -24588, 10, -4 }, { -184, 10, -4 }, { 12971, 10, -4 }, { 4905, 10, -4 }, { -1483, 10, -4 }, { -2287, 10, -4 }, { -12435, 10, -4 }, { 12375, 10, -4 }, { 1688, 10, -4 }, { 8843, 10, -4 }, { -9082, 10, -4 }, { -5427, 10, -4 }, { 685, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0412FBC600000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708966, 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 { 40672, 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 { "10369192 42 18045498870886056468", "10411042 1 18267304232198955994", "11405975 8 18341616962765476241", "11719270 70 18339637954000501264", "11963148 33 18191581072104813970", "12107183 9 18055083068900088657", "12596602 18 14404891475638386127", "12730499 353 18268435801009065744", "12916754 54 18411421687600812921", "13009979 54 17702676445012733224", "13073987 5 18342745139416455513", "13533116 47 18202564003696478937", "13544592 145 18259423018359967987", "13685833 64 18411421687490218451", "13911882 115 18190469439756717971", "13955234 65 18272366525134816192", "14341114 176 18409172125823752441", "14866123 147 17836932196479478273", "14910302 57 17967809449145299647", "15081414 286 18335143132743419373", "15196674 1 18408038524850624497", "15352361 1 18339080376291674150", "15961568 22 17458908257441223460", "17492 89 18338517568584123387", "17844677 252 18411423886692633617", "17909252 39 18341057333006085536", "1813 80 17916314852924362646", "18222031 100 18059860506883447078", "193927 3 18130232557700489199", "19784866 240 18271813371764322211", "200 152 18200872985231431017", "20028762 73 17988637502232693151", "20374829 77 18334857165024740523", "20403669 9 18341052913089618935", "20645477 70 18410571794723417930", "20693207 138 18187645778022110549", "21033650 10 16660924357571933365", "21267235 1 18410578353217834139", "21279426 13 18334569106659730933", "221357 26 18335700516560889885", "221490 88 18408889529206358874", "2215653 11 18408879621355149751", "22182313 1 18188756310367552781", "22393880 68 18040708122344345919", "23424784 1240 18117289253443830403", "23557571 272 17676762136809137477", "23559900 14 18335696152800452473", "239999 70 18408884040586509234", "29717793 49 18272082778252112037", "3004659 81 18186519878120659170", "312423 11 18130801031029468993", "335352 9 18336826378272183893", "3411729 13 18262231244414903432", "3421961 26 18412825776813058306", "3545911 37 18335982086058938761", "4073 2 18115028636040498691", "42630746 31 18342738550809814576", "465052 167 18273218568973265622", "5104073 3 18343305851391229169", "5207 123 18340206297841723207", "5281201 14 18334576849884274861", "59755656 215 18336831995715035900", "6025842 7 18341894134300812356", "6823239 73 18408317770407006146", "7495541 125 18335987484753578862", "7970288 3 18267866069139520254", "8863177 126 18115885134145442035", "960060 61 17967823733906118366", "9709674 26 18261677085895390699" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4349, 10, -1 }, { 1374, 10, -2 }, { 309, 10, -2 }, { 88, 10, -2 }, { 924, 10, -2 }, { 43, 10, -2 }, { 18, 10, -2 }, { -685, 10, -2 }, { 83, 10, -2 }, { -534, 10, -2 }, { 15, 10, -2 }, { -14, 10, -2 }, { -22, 10, -2 }, { 143, 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 { 94185, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2406, 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 { 3, 17, 14, 9, 16, 12, 5, 7, 13, 15, 18, 2, 11, 1, 8, 10, 4, 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 { "35", "1 -0.08", "10 -0.15", "11 0.08", "12 0.05", "13 -0.15", "14 -0.15", "15 0.33", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.28", "21 -0.15", "22 -0.15", "23 0.1", "24 0.1", "25 0.1", "26 0.1", "27 0.36", "28 0.36", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "4 -0.88", "5 -0.57", "6 0.06", "7 0.05", "8 -0.2", "9 0.08" } }, { 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 { 46, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 15 16 17 rings", "6 16 17 18 19 21 22 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }