PC-Compounds ::= { { id { id cid 3239208 }, 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 }, element { cl, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 24, 6, 8, 22, 9, 11, 12, 12, 13, 16, 21, 22, 42, 21, 10, 29, 30, 14, 31, 32, 13, 15, 16, 17, 18, 33, 34, 19, 35, 21, 20, 36, 37, 38, 39, 20, 40, 41, 23, 24, 25, 26, 27, 43, 28, 44, 28, 45, 46 }, order { single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, 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, 46 }, conformers { { x { { -31507, 10, -4 }, { 7752, 10, -4 }, { -33977, 10, -4 }, { 24892, 10, -4 }, { 6005, 10, -4 }, { 16205, 10, -4 }, { -16492, 10, -4 }, { -5643, 10, -4 }, { 34848, 10, -4 }, { 44835, 10, -4 }, { 25889, 10, -4 }, { 12847, 10, -4 }, { 13979, 10, -4 }, { 55185, 10, -4 }, { 3588, 10, -3 }, { 7944, 10, -4 }, { 11735, 10, -4 }, { 64921, 10, -4 }, { 33479, 10, -4 }, { 21628, 10, -4 }, { -5245, 10, -4 }, { -29842, 10, -4 }, { -39849, 10, -4 }, { -41196, 10, -4 }, { -47645, 10, -4 }, { -5073, 10, -3 }, { -57177, 10, -4 }, { -58718, 10, -4 }, { 40096, 10, -4 }, { 29838, 10, -4 }, { 3973, 10, -3 }, { 49978, 10, -4 }, { 50134, 10, -4 }, { 60762, 10, -4 }, { 45109, 10, -4 }, { 2558, 10, -4 }, { 72244, 10, -4 }, { 59675, 10, -4 }, { 70358, 10, -4 }, { 4099, 10, -3 }, { 2005, 10, -3 }, { -14681, 10, -4 }, { -46506, 10, -4 }, { -52057, 10, -4 }, { -63394, 10, -4 }, { -66139, 10, -4 } }, y { { 5963, 10, -4 }, { -35686, 10, -4 }, { -26382, 10, -4 }, { 35, 10, -2 }, { 9965, 10, -4 }, { -24577, 10, -4 }, { -1066, 10, -3 }, { -31863, 10, -4 }, { -5221, 10, -4 }, { -10285, 10, -4 }, { 17121, 10, -4 }, { -298, 10, -4 }, { 20918, 10, -4 }, { -19561, 10, -4 }, { 2617, 10, -3 }, { -14227, 10, -4 }, { 34509, 10, -4 }, { -2496, 10, -3 }, { 39655, 10, -4 }, { 4377, 10, -3 }, { -18574, 10, -4 }, { -14839, 10, -4 }, { -3934, 10, -4 }, { 5759, 10, -4 }, { -4011, 10, -4 }, { 15794, 10, -4 }, { 6026, 10, -4 }, { 15927, 10, -4 }, { 471, 10, -4 }, { -13389, 10, -4 }, { -15474, 10, -4 }, { -1743, 10, -4 }, { -27978, 10, -4 }, { -14176, 10, -4 }, { 23025, 10, -4 }, { 37806, 10, -4 }, { -31557, 10, -4 }, { -30706, 10, -4 }, { -16815, 10, -4 }, { 47066, 10, -4 }, { 54323, 10, -4 }, { -658, 10, -4 }, { -11661, 10, -4 }, { 23585, 10, -4 }, { 6134, 10, -4 }, { 23742, 10, -4 } }, z { { -22026, 10, -4 }, { -2978, 10, -4 }, { 423, 10, -4 }, { 4127, 10, -4 }, { -5644, 10, -4 }, { -2745, 10, -4 }, { -165, 10, -4 }, { -2033, 10, -4 }, { 9948, 10, -4 }, { -447, 10, -4 }, { 2887, 10, -4 }, { -1107, 10, -4 }, { -324, 10, -3 }, { 59, 10, -2 }, { 649, 10, -3 }, { -1679, 10, -4 }, { -6015, 10, -4 }, { -4453, 10, -4 }, { 3656, 10, -4 }, { -2485, 10, -4 }, { -1248, 10, -4 }, { 589, 10, -4 }, { 1999, 10, -4 }, { -773, 10, -3 }, { 13405, 10, -4 }, { -5999, 10, -4 }, { 15135, 10, -4 }, { 5434, 10, -4 }, { 17715, 10, -4 }, { 15233, 10, -4 }, { -8627, 10, -4 }, { -5041, 10, -4 }, { 10782, 10, -4 }, { 1365, 10, -3 }, { 11228, 10, -4 }, { -10781, 10, -4 }, { 307, 10, -4 }, { -12154, 10, -4 }, { -9346, 10, -4 }, { 6278, 10, -4 }, { -4563, 10, -4 }, { 286, 10, -4 }, { 2103, 10, -3 }, { -13463, 10, -4 }, { 2404, 10, -3 }, { 6785, 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 "00316D2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 550662, 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 { 45778, 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 { "10074138 170 15882331324490464419", "10906281 52 18043529628839191328", "1100329 8 18411418414624723714", "11370993 144 18334574676852622341", "12035758 1 18337942420944076674", "12107183 9 18412827962598198875", "12166972 35 18272085011318673051", "12403260 363 18268700787606638903", "12422481 6 18046878693548962112", "12596602 18 13912332252368755951", "12633257 1 18408602557061788999", "12788726 201 18044090151920059618", "12925494 130 18336830767940452025", "13140716 1 18409169952127169507", "13402501 40 18261392183381641031", "13583140 156 17241863511198120105", "13590594 115 18337394829525161224", "13757389 114 16605768847856940412", "14020679 6 17967816076280467890", "14117953 113 18268430140395280445", "14466204 15 18337952273013478202", "14790565 3 17686623854742603860", "14849402 71 18337681892016706416", "14918310 93 17057816101032947054", "14955137 171 18336272253880527978", "15042514 8 18049435947388995826", "15081414 286 18269561533016655383", "151778 21 18336551624407893517", "15475509 8 18129680599306817942", "1601671 61 18410291372362315674", "16087824 20 18266179418312541552", "16112460 7 18341902874338240248", "17492 89 18266177429484474179", "20286276 3 18193842767554615682", "20715895 44 18340485578565490745", "20739085 24 18334862722760193268", "21304253 13 18341611495688534480", "21709351 56 18413101762785174335", "21792961 116 17969780766405276846", "23559900 14 18341607140122516304", "24771293 8 18200858661647400546", "3178227 256 18336554828305290490", "335352 9 18411136905114312102", "474 4 18413669102474402515", "5104073 3 18335983181027426819", "57724786 102 18411138077603616385", "6086070 43 18117813599967210375", "633830 44 18202005472969181757", "6371009 1 17835784671264879685" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54145, 10, -2 }, { 1323, 10, -2 }, { 493, 10, -2 }, { 113, 10, -2 }, { 529, 10, -2 }, { 293, 10, -2 }, { 19, 10, -2 }, { -168, 10, -2 }, { -275, 10, -2 }, { -627, 10, -2 }, { 35, 10, -2 }, { 131, 10, -2 }, { 22, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 117284, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 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, 107, 143, 73, 43, 103, 64, 130, 15, 30, 68, 49, 96, 62, 146, 141, 27, 72, 129, 79, 66, 111, 98, 44, 69, 100, 95, 51, 34, 29, 92, 26, 25, 121, 148, 134, 50, 71, 41, 114, 53, 23, 145, 55, 28, 87, 33, 90, 113, 48, 70, 137, 109, 59, 60, 88, 39, 108, 57, 42, 63, 138, 102, 24, 99, 20, 52, 56, 106, 81, 37, 38, 47, 32, 61, 74, 21, 22, 115, 124, 89, 54, 35, 126, 127, 122, 14, 112, 133, 128, 75, 85, 91, 120, 84, 82, 83, 3, 144, 105, 76, 140, 46, 117, 147, 125, 97, 17, 123, 40, 9, 104, 93, 101, 116, 77, 135, 94, 18, 119, 65, 16, 78, 139, 110, 19, 142, 136, 8, 13, 67, 118, 132, 5, 58, 80, 45, 6, 7, 131, 31, 11, 12, 10, 4, 86, 2, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "11 -0.15", "12 0.19", "13 0.23", "15 -0.15", "16 0.29", "17 -0.15", "19 -0.15", "2 0.24", "20 -0.15", "21 0.35", "22 0.54", "23 0.09", "24 0.18", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.57", "35 0.15", "36 0.15", "4 0.05", "40 0.15", "41 0.15", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.41", "7 -0.49", "8 -0.41", "9 0.26" } }, { 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 18 hydrophobe", "1 3 acceptor", "1 6 acceptor", "1 7 donor", "3 4 5 12 cation", "5 2 6 8 16 21 rings", "5 4 5 11 12 13 rings", "6 11 13 15 17 19 20 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 3 } } }