PC-Compounds ::= { { id { id cid 53377439 }, 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 }, element { s, o, o, o, o, o, n, 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, 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, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 21, 22, 17, 20, 23, 28, 31, 29, 32, 24, 11, 13, 17, 19, 22, 22, 24, 43, 11, 12, 33, 34, 35, 36, 13, 14, 15, 16, 37, 18, 38, 18, 19, 20, 39, 21, 40, 41, 42, 44, 45, 46, 25, 26, 27, 29, 47, 28, 48, 30, 30, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 12431, 10, -4 }, { -62159, 10, -4 }, { -86949, 10, -4 }, { 7682, 10, -3 }, { 71335, 10, -4 }, { 24805, 10, -4 }, { -60855, 10, -4 }, { 321, 10, -3 }, { 27174, 10, -4 }, { -5619, 10, -3 }, { -67156, 10, -4 }, { -44071, 10, -4 }, { -47091, 10, -4 }, { -31142, 10, -4 }, { -37156, 10, -4 }, { -21098, 10, -4 }, { -67386, 10, -4 }, { -2409, 10, -3 }, { -7598, 10, -4 }, { -82218, 10, -4 }, { -4591, 10, -4 }, { 1428, 10, -3 }, { -100974, 10, -4 }, { 31813, 10, -4 }, { 46563, 10, -4 }, { 52095, 10, -4 }, { 54872, 10, -4 }, { 68713, 10, -4 }, { 65935, 10, -4 }, { 74244, 10, -4 }, { 90875, 10, -4 }, { 85558, 10, -4 }, { -58289, 10, -4 }, { -55098, 10, -4 }, { -74965, 10, -4 }, { -71884, 10, -4 }, { -29199, 10, -4 }, { -39109, 10, -4 }, { -16329, 10, -4 }, { -83923, 10, -4 }, { -87132, 10, -4 }, { -1114, 10, -3 }, { 34031, 10, -4 }, { -103972, 10, -4 }, { -103282, 10, -4 }, { -106508, 10, -4 }, { 45751, 10, -4 }, { 50921, 10, -4 }, { 84957, 10, -4 }, { 93677, 10, -4 }, { 94538, 10, -4 }, { 9577, 10, -3 }, { 90311, 10, -4 }, { 89448, 10, -4 }, { 88088, 10, -4 } }, y { { -3231, 10, -3 }, { 21226, 10, -4 }, { 24519, 10, -4 }, { -13215, 10, -4 }, { 29273, 10, -4 }, { 12822, 10, -4 }, { 698, 10, -4 }, { -816, 10, -3 }, { -10633, 10, -4 }, { -20579, 10, -4 }, { -10427, 10, -4 }, { -14272, 10, -4 }, { -2084, 10, -4 }, { -19287, 10, -4 }, { 537, 10, -3 }, { -11858, 10, -4 }, { 11948, 10, -4 }, { 384, 10, -4 }, { -16759, 10, -4 }, { 12378, 10, -4 }, { -30218, 10, -4 }, { -1525, 10, -3 }, { 26158, 10, -4 }, { 2757, 10, -4 }, { 4593, 10, -4 }, { 16209, 10, -4 }, { -5296, 10, -4 }, { -3566, 10, -4 }, { 17939, 10, -4 }, { 8051, 10, -4 }, { -10795, 10, -4 }, { 30386, 10, -4 }, { -30317, 10, -4 }, { -21718, 10, -4 }, { -14908, 10, -4 }, { -6476, 10, -4 }, { -28723, 10, -4 }, { 14855, 10, -4 }, { 623, 10, -3 }, { 12082, 10, -4 }, { 3933, 10, -4 }, { -38821, 10, -4 }, { -18114, 10, -4 }, { 35737, 10, -4 }, { 26252, 10, -4 }, { 18149, 10, -4 }, { 23982, 10, -4 }, { -14319, 10, -4 }, { 939, 10, -3 }, { -2108, 10, -4 }, { -10098, 10, -4 }, { -19494, 10, -4 }, { 22639, 10, -4 }, { 30637, 10, -4 }, { 4001, 10, -3 } }, z { { 32, 10, -4 }, { -9478, 10, -4 }, { -5759, 10, -4 }, { -1055, 10, -3 }, { 10509, 10, -4 }, { -377, 10, -4 }, { 1548, 10, -4 }, { -36, 10, -4 }, { -253, 10, -4 }, { 12369, 10, -4 }, { 8966, 10, -4 }, { 6333, 10, -4 }, { 224, 10, -4 }, { 6417, 10, -4 }, { -5954, 10, -4 }, { 222, 10, -4 }, { -3298, 10, -4 }, { -5916, 10, -4 }, { 128, 10, -4 }, { -47, 10, -3 }, { 187, 10, -4 }, { -99, 10, -4 }, { -3721, 10, -4 }, { -382, 10, -4 }, { -256, 10, -4 }, { 5131, 10, -4 }, { -5524, 10, -4 }, { -5409, 10, -4 }, { 5245, 10, -4 }, { -24, 10, -4 }, { -10108, 10, -4 }, { 10302, 10, -4 }, { 7839, 10, -4 }, { 23198, 10, -4 }, { 2723, 10, -4 }, { 18025, 10, -4 }, { 11425, 10, -4 }, { -10801, 10, -4 }, { -10816, 10, -4 }, { 10338, 10, -4 }, { -5408, 10, -4 }, { 183, 10, -4 }, { 132, 10, -4 }, { -8051, 10, -4 }, { 6975, 10, -4 }, { -8718, 10, -4 }, { 9322, 10, -4 }, { -101, 10, -2 }, { 66, 10, -4 }, { -16163, 10, -4 }, { 192, 10, -4 }, { -14616, 10, -4 }, { 16416, 10, -4 }, { 65, 10, -4 }, { 14875, 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 "032E799F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1118051, 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 { 50852, 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 18261108642942327634", "10835480 77 18336547132499355643", "11374522 175 18056484937926563542", "11409948 41 16557913291225644958", "11607047 141 18041551435616804274", "12013929 29 17764586522391402173", "13911987 19 17561081381270713255", "14117953 113 18334862692526422884", "14400156 413 18059572538592035816", "14933364 13 18410014368673192626", "15183329 4 15267069163730434906", "15289351 153 18271525299949888906", "15392192 104 15502384421751057794", "15461852 350 18202560705562892847", "1577012 14 18260540121931500875", "16087824 20 18409168792929611636", "1754911 235 18272365352925242541", "18335252 114 17703789210972634304", "19315958 150 18270964652742769360", "19611394 137 17823995617729784531", "20721686 124 17988646247144817366", "21033648 29 18339067298516899008", "21792934 111 18201995526864134776", "23524908 199 17845658041227719854", "24771293 8 18114180801555186821", "3918712 181 18341607135664421808", "44280117 145 18267584796600811495", "4760202 170 17632290216661965616", "504843 32 17488460952632072238", "5104073 3 18040721317022502403", "5937810 71 18059861602865408201", "636775 72 18409728444554098529", "6698420 124 18271818933758105330", "9663363 56 18060142021765064350", "9962374 69 8862357814135118905" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6181, 10, -1 }, { 3258, 10, -2 }, { 34, 10, -1 }, { 92, 10, -2 }, { 125, 10, -2 }, { 4, 10, -1 }, { -7, 10, -2 }, { 2758, 10, -2 }, { 173, 10, -2 }, { 42, 10, -2 }, { -49, 10, -2 }, { -34, 10, -2 }, { 7, 10, -2 }, { 454, 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 { 1328937, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 345, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 49, 29, 35, 51, 67, 24, 50, 38, 4, 53, 74, 52, 62, 37, 55, 42, 32, 5, 30, 60, 31, 13, 75, 44, 58, 43, 48, 73, 41, 69, 28, 27, 20, 70, 8, 21, 66, 23, 22, 54, 19, 81, 25, 9, 63, 7, 80, 59, 79, 64, 72, 15, 68, 78, 71, 17, 34, 47, 40, 39, 65, 2, 45, 18, 61, 46, 26, 77, 36, 16, 33, 56, 57, 14, 12, 6, 3, 10, 76, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.08", "10 0.14", "11 0.3", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 0.05", "17 0.57", "18 -0.15", "19 0.17", "2 -0.57", "20 0.34", "21 -0.11", "22 0.44", "23 0.28", "24 0.54", "25 0.09", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.56", "30 -0.15", "31 0.28", "32 0.28", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "42 0.15", "43 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "6 -0.57", "7 -0.48", "8 -0.57", "9 -0.49" } }, { 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 { 96, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 1 8 19 21 22 rings", "5 7 10 11 12 13 rings", "6 12 13 14 15 16 18 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, 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 } } }