PC-Compounds ::= { { id { id cid 70045039 }, 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, 57, 58, 59, 60, 61 }, element { o, o, n, n, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 26, 28, 27, 29, 6, 9, 10, 21, 22, 53, 6, 7, 11, 30, 31, 32, 8, 33, 34, 9, 37, 38, 35, 36, 12, 39, 40, 15, 16, 13, 41, 42, 14, 43, 44, 17, 45, 46, 19, 47, 20, 48, 18, 21, 22, 24, 23, 49, 23, 50, 51, 25, 52, 26, 54, 27, 55, 27, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 11, below 30, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -30199, 10, -4 }, { -53716, 10, -4 }, { 24658, 10, -4 }, { -45084, 10, -4 }, { 3455, 10, -3 }, { 32338, 10, -4 }, { 41445, 10, -4 }, { 33808, 10, -4 }, { 31613, 10, -4 }, { 22119, 10, -4 }, { 42123, 10, -4 }, { 10777, 10, -4 }, { -2151, 10, -4 }, { -13426, 10, -4 }, { 52052, 10, -4 }, { 39154, 10, -4 }, { -26114, 10, -4 }, { -31212, 10, -4 }, { 59012, 10, -4 }, { 46115, 10, -4 }, { -34863, 10, -4 }, { -43118, 10, -4 }, { 56043, 10, -4 }, { -26825, 10, -4 }, { -50886, 10, -4 }, { -34494, 10, -4 }, { -46337, 10, -4 }, { -2168, 10, -3 }, { -65703, 10, -4 }, { 24578, 10, -4 }, { 41849, 10, -4 }, { 27047, 10, -4 }, { 42058, 10, -4 }, { 51761, 10, -4 }, { 41257, 10, -4 }, { 25602, 10, -4 }, { 3934, 10, -3 }, { 24114, 10, -4 }, { 18993, 10, -4 }, { 31125, 10, -4 }, { 9067, 10, -4 }, { 13464, 10, -4 }, { -5114, 10, -4 }, { -611, 10, -4 }, { -15449, 10, -4 }, { -10325, 10, -4 }, { 54926, 10, -4 }, { 31456, 10, -4 }, { 66791, 10, -4 }, { 43809, 10, -4 }, { -34741, 10, -4 }, { 61474, 10, -4 }, { -52941, 10, -4 }, { -17602, 10, -4 }, { -59976, 10, -4 }, { -19195, 10, -4 }, { -12405, 10, -4 }, { -26754, 10, -4 }, { -70283, 10, -4 }, { -63646, 10, -4 }, { -72942, 10, -4 } }, y { { -29818, 10, -4 }, { -25793, 10, -4 }, { 2284, 10, -3 }, { 22085, 10, -4 }, { 28, 10, -3 }, { 12099, 10, -4 }, { 5012, 10, -4 }, { 16727, 10, -4 }, { 27876, 10, -4 }, { 33736, 10, -4 }, { -11111, 10, -4 }, { 29979, 10, -4 }, { 27091, 10, -4 }, { 22979, 10, -4 }, { -8364, 10, -4 }, { -24321, 10, -4 }, { 19767, 10, -4 }, { 6788, 10, -4 }, { -18827, 10, -4 }, { -34785, 10, -4 }, { 2896, 10, -3 }, { 8527, 10, -4 }, { -32038, 10, -4 }, { -6309, 10, -4 }, { -2222, 10, -4 }, { -17158, 10, -4 }, { -15122, 10, -4 }, { -35958, 10, -4 }, { -22918, 10, -4 }, { -3527, 10, -4 }, { 16317, 10, -4 }, { 8305, 10, -4 }, { -3177, 10, -4 }, { 8105, 10, -4 }, { 32374, 10, -4 }, { 35694, 10, -4 }, { 20648, 10, -4 }, { 13215, 10, -4 }, { 4278, 10, -3 }, { 36455, 10, -4 }, { 38389, 10, -4 }, { 21443, 10, -4 }, { 35977, 10, -4 }, { 19025, 10, -4 }, { 31099, 10, -4 }, { 1432, 10, -3 }, { 1725, 10, -4 }, { -26596, 10, -4 }, { -16693, 10, -4 }, { -45071, 10, -4 }, { 3977, 10, -3 }, { -40184, 10, -4 }, { 26341, 10, -4 }, { -8011, 10, -4 }, { 43, 10, -4 }, { -46006, 10, -4 }, { -3025, 10, -3 }, { -368, 10, -2 }, { -32523, 10, -4 }, { -17756, 10, -4 }, { -17543, 10, -4 } }, z { { 7009, 10, -4 }, { -7003, 10, -4 }, { -4542, 10, -4 }, { -2529, 10, -4 }, { -7704, 10, -4 }, { 1953, 10, -4 }, { -20595, 10, -4 }, { -26696, 10, -4 }, { -16465, 10, -4 }, { 4882, 10, -4 }, { -1121, 10, -4 }, { 14403, 10, -4 }, { 6741, 10, -4 }, { 16235, 10, -4 }, { 8283, 10, -4 }, { -4472, 10, -4 }, { 8759, 10, -4 }, { 5911, 10, -4 }, { 14336, 10, -4 }, { 1582, 10, -4 }, { 3444, 10, -4 }, { -1178, 10, -4 }, { 10985, 10, -4 }, { 8693, 10, -4 }, { -5643, 10, -4 }, { 4288, 10, -4 }, { -2768, 10, -4 }, { -2631, 10, -4 }, { -14157, 10, -4 }, { -10387, 10, -4 }, { 54, 10, -2 }, { 10767, 10, -4 }, { -27863, 10, -4 }, { -18459, 10, -4 }, { -13756, 10, -4 }, { -21268, 10, -4 }, { -35305, 10, -4 }, { -30454, 10, -4 }, { -505, 10, -4 }, { 1053, 10, -3 }, { 21241, 10, -4 }, { 20714, 10, -4 }, { 1024, 10, -4 }, { -532, 10, -4 }, { 23334, 10, -4 }, { 22202, 10, -4 }, { 11009, 10, -4 }, { -11798, 10, -4 }, { 2161, 10, -3 }, { -1033, 10, -4 }, { 3366, 10, -4 }, { 15686, 10, -4 }, { -7251, 10, -4 }, { 1418, 10, -3 }, { -11069, 10, -4 }, { 896, 10, -4 }, { -3743, 10, -4 }, { -12293, 10, -4 }, { -16745, 10, -4 }, { -23596, 10, -4 }, { -7936, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CCD6F00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746442, 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 { 45768, 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 { "10042902 136 18053114930512320502", "10622 236 18335419024161885882", "10693767 8 17841690097480060391", "10794284 68 18201154469267458118", "10928967 22 18126023764760106995", "11211813 140 17752751438863341346", "12559416 39 17845920875609036375", "12977781 61 18122031318129669608", "14117953 113 17975699385282241565", "14347332 77 18413387649014498857", "144659 178 18338805498891171310", "14910302 57 18335128822097038149", "15003188 105 18271248343205186852", "15250474 111 18336833077714205766", "16628084 112 18408606977047425223", "16989713 51 17465662292058727978", "19319366 153 17979919642060425780", "19958102 18 18262226816334912733", "20764821 26 18126030198579074478", "20775530 9 18269010806672124589", "21223535 225 15864345792803981092", "21458453 9 16700863104376145882", "23559900 14 18341316834919911577", "23572383 38 18057881347071533844", "25222932 49 18129943494123520708", "312425 83 17603870022041125477", "325973 47 18412550881357726942", "3729539 64 18338794632893015807", "4017518 198 16753537081378899876", "4394409 98 17973718082878194709", "439807 62 18409167736256172225", "44062 13 18411141295009010941", "463206 1 18336836273259727056", "50080093 196 17249203609975676314", "59025328 239 17822298951166503540", "613672 6 17489306330543756908", "6201320 77 17388852879068262403", "6371009 1 18410284809541940023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57511, 10, -2 }, { 1582, 10, -2 }, { 544, 10, -2 }, { 167, 10, -2 }, { 253, 10, -2 }, { 91, 10, -2 }, { -79, 10, -2 }, { 1331, 10, -2 }, { -186, 10, -2 }, { -88, 10, -2 }, { 65, 10, -2 }, { -175, 10, -2 }, { -78, 10, -2 }, { -366, 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 { 1225723, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 118, 124, 125, 69, 36, 114, 117, 56, 67, 38, 132, 9, 55, 35, 102, 4, 63, 72, 17, 42, 34, 105, 73, 33, 14, 2, 116, 122, 99, 90, 22, 113, 84, 88, 101, 58, 13, 3, 23, 11, 61, 87, 41, 20, 49, 1, 104, 25, 8, 128, 111, 115, 50, 96, 71, 30, 109, 10, 93, 60, 45, 12, 137, 103, 59, 108, 74, 100, 131, 44, 92, 112, 91, 106, 140, 82, 80, 57, 26, 136, 47, 19, 48, 83, 95, 89, 21, 123, 31, 6, 133, 40, 46, 51, 43, 62, 64, 54, 53, 28, 39, 78, 141, 127, 79, 15, 29, 70, 120, 97, 7, 37, 68, 24, 139, 134, 77, 94, 119, 66, 86, 85, 110, 126, 75, 129, 81, 76, 18, 52, 65, 32, 135, 130, 27, 98, 121, 16, 138, 107 } } } } }, 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 -0.36", "10 0.27", "11 -0.14", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.18", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.3", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 0.28", "29 0.28", "3 -0.81", "4 0.03", "47 0.15", "48 0.15", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "6 0.27", "9 0.27" } }, { 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 { 92, 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "5 4 17 18 21 22 rings", "6 11 15 16 19 20 23 rings", "6 18 22 24 25 26 27 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 29, 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 1 } } }