PC-Compounds ::= { { id { id cid 5487084 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 20, 7, 45, 14, 25, 55, 8, 16, 23, 7, 9, 12, 13, 8, 11, 15, 31, 14, 32, 11, 14, 18, 19, 33, 34, 16, 35, 36, 17, 20, 17, 37, 38, 39, 40, 24, 21, 41, 42, 22, 43, 44, 25, 22, 27, 28, 46, 47, 48, 26, 49, 26, 50, 29, 51, 30, 52, 30, 53, 54 }, order { single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 8, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 15, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 14, bottom 6, below 32, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 10701, 10, -4 }, { 5285, 10, -4 }, { -16644, 10, -4 }, { 34122, 10, -4 }, { 19677, 10, -4 }, { 11121, 10, -4 }, { 6807, 10, -4 }, { 18602, 10, -4 }, { 2551, 10, -4 }, { -17543, 10, -4 }, { -7169, 10, -4 }, { 13424, 10, -4 }, { 23615, 10, -4 }, { -11056, 10, -4 }, { 32021, 10, -4 }, { 2286, 10, -3 }, { 33984, 10, -4 }, { -24116, 10, -4 }, { -29306, 10, -4 }, { 23107, 10, -4 }, { -38187, 10, -4 }, { -41101, 10, -4 }, { 28574, 10, -4 }, { 45034, 10, -4 }, { 34007, 10, -4 }, { 45071, 10, -4 }, { -47806, 10, -4 }, { -53699, 10, -4 }, { -60505, 10, -4 }, { -63432, 10, -4 }, { 16109, 10, -4 }, { 38, 10, -3 }, { -11281, 10, -4 }, { -6275, 10, -4 }, { 17578, 10, -4 }, { 3909, 10, -4 }, { 4081, 10, -3 }, { 31636, 10, -4 }, { 21956, 10, -4 }, { 33267, 10, -4 }, { -19397, 10, -4 }, { -24248, 10, -4 }, { -30861, 10, -4 }, { -27886, 10, -4 }, { 2855, 10, -4 }, { 39113, 10, -4 }, { 27553, 10, -4 }, { 2591, 10, -3 }, { 53672, 10, -4 }, { 53873, 10, -4 }, { -45588, 10, -4 }, { -56008, 10, -4 }, { -68213, 10, -4 }, { -73383, 10, -4 }, { 256, 10, -2 } }, y { { 21361, 10, -4 }, { -6041, 10, -4 }, { 1238, 10, -3 }, { 39339, 10, -4 }, { -29108, 10, -4 }, { -1609, 10, -4 }, { -11936, 10, -4 }, { -22175, 10, -4 }, { 10954, 10, -4 }, { -5613, 10, -4 }, { -17048, 10, -4 }, { -8067, 10, -4 }, { 5086, 10, -4 }, { 6446, 10, -4 }, { -14985, 10, -4 }, { -20206, 10, -4 }, { -835, 10, -4 }, { 7, 10, -4 }, { -11673, 10, -4 }, { 18302, 10, -4 }, { 2682, 10, -4 }, { -3881, 10, -4 }, { -40666, 10, -4 }, { 73, 10, -2 }, { 26391, 10, -4 }, { 20732, 10, -4 }, { 10204, 10, -4 }, { -3078, 10, -4 }, { 11169, 10, -4 }, { 457, 10, -3 }, { -29665, 10, -4 }, { 14522, 10, -4 }, { -2348, 10, -3 }, { -23472, 10, -4 }, { -841, 10, -4 }, { -11329, 10, -4 }, { -20997, 10, -4 }, { -14481, 10, -4 }, { -25714, 10, -4 }, { -16779, 10, -4 }, { 9199, 10, -4 }, { -7391, 10, -4 }, { -2227, 10, -3 }, { -10526, 10, -4 }, { -13127, 10, -4 }, { -37911, 10, -4 }, { -46471, 10, -4 }, { -47418, 10, -4 }, { 3497, 10, -4 }, { 26851, 10, -4 }, { 15236, 10, -4 }, { -8255, 10, -4 }, { 17036, 10, -4 }, { 5383, 10, -4 }, { 41311, 10, -4 } }, z { { -8726, 10, -4 }, { 2014, 10, -3 }, { -17421, 10, -4 }, { -5274, 10, -4 }, { -5174, 10, -4 }, { -3126, 10, -4 }, { 7167, 10, -4 }, { 7842, 10, -4 }, { -3031, 10, -4 }, { -389, 10, -4 }, { 2859, 10, -4 }, { -17096, 10, -4 }, { 84, 10, -3 }, { -8226, 10, -4 }, { 12682, 10, -4 }, { -1638, 10, -3 }, { 7698, 10, -4 }, { 12594, 10, -4 }, { -8643, 10, -4 }, { -3262, 10, -4 }, { 8217, 10, -4 }, { -3751, 10, -4 }, { -4859, 10, -4 }, { 9955, 10, -4 }, { -1311, 10, -4 }, { 5337, 10, -4 }, { 14759, 10, -4 }, { -9457, 10, -4 }, { 9035, 10, -4 }, { -2997, 10, -4 }, { 15483, 10, -4 }, { 7168, 10, -4 }, { 1075, 10, -3 }, { -598, 10, -3 }, { -24248, 10, -4 }, { -21459, 10, -4 }, { 10157, 10, -4 }, { 23647, 10, -4 }, { -25827, 10, -4 }, { -1583, 10, -3 }, { 1617, 10, -3 }, { 20671, 10, -4 }, { -6312, 10, -4 }, { -19434, 10, -4 }, { 26341, 10, -4 }, { -3798, 10, -4 }, { -14098, 10, -4 }, { 3346, 10, -4 }, { 15335, 10, -4 }, { 7223, 10, -4 }, { 24109, 10, -4 }, { -18707, 10, -4 }, { 13958, 10, -4 }, { -7287, 10, -4 }, { -9539, 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 "0053B9EC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1258725, 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 { 67977, 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 { "10411042 1 17977664208746904402", "10554248 39 17631448952901330261", "10863032 1 18194117645545332098", "10906281 52 18187659036618028828", "10948715 1 18195529418454154426", "11421498 54 17847067683178538185", "12107183 9 17696481680859193801", "12236239 1 18201715163624394891", "12422481 6 18115008775774325960", "12633257 1 18114166575768849562", "12788726 201 17060065809370755001", "13140716 1 18116152353866421970", "13224815 77 17313111839018964239", "13631057 29 17984695890949747191", "13726171 33 14130783192974594911", "14068700 675 17344357640151149774", "14739800 52 17489012816862750569", "14790565 3 18047195425469301500", "15081414 286 18261396633057865829", "15163728 17 18122364607480186260", "15238133 3 15430313586724386965", "16945 1 17968926609047005906", "17818456 19 17558277518733928289", "1813 80 17841443535400994110", "19377110 9 18130231549348532483", "20157964 124 18411135827852688141", "20511986 3 18130489895599267189", "20715895 44 17840309922434540417", "20739085 24 18114467846081691388", "21033648 144 18043517520276604285", "21033648 29 16588845971786859189", "21033650 10 15769235885380568315", "21197605 99 18045225088042616355", "21421861 104 18339364063123463736", "21452121 103 18335699421127977497", "21859007 373 17460018605898825237", "22182313 1 17823124653885084749", "23419403 2 17387943466697920622", "23557571 272 16081634596404568565", "23559900 14 17131282242358647319", "283562 15 16462196835625738612", "3004659 81 17632018525040141943", "335352 9 18335135436715211396", "3411729 13 18334859441299385144", "34797466 226 15482388767971490137", "3633792 109 18339348679616070565", "397830 11 18188227463677756489", "4340502 62 18412831317452940379", "4409770 3 16681484980424801830", "460360 51 18116996585644942693", "474 4 18339080492134134208", "5081480 168 17915752967948887908", "5104073 3 18042399299823930889", "513532 50 18130797741405929678", "59755656 215 18410580569689997540", "633830 44 18270122443208530796", "8272917 22 18411135840152105542", "9841814 1 18115588136745128874", "9981440 41 18196091272763875466" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58893, 10, -2 }, { 1104, 10, -2 }, { 327, 10, -2 }, { 146, 10, -2 }, { 1662, 10, -2 }, { 55, 10, -2 }, { 2, 10, -2 }, { -428, 10, -2 }, { 178, 10, -2 }, { -574, 10, -2 }, { -7, 10, -1 }, { 14, 10, -2 }, { 17, 10, -2 }, { -47, 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 { 1357935, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 4, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.36", "10 0.06", "13 -0.14", "14 0.45", "15 0.14", "16 0.27", "17 -0.14", "18 0.14", "19 0.14", "2 -0.68", "20 0.08", "21 -0.14", "22 -0.14", "23 0.27", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "4 -0.53", "45 0.4", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.45", "6 0.14", "7 0.28", "8 0.27", "9 0.34" } }, { 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 { 16, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 donor", "1 5 cation", "5 1 6 9 13 20 rings", "5 10 18 19 21 22 rings", "6 13 17 20 24 25 26 rings", "6 21 22 27 28 29 30 rings", "6 5 6 7 8 12 16 rings", "6 6 7 8 13 15 17 rings", "6 6 7 9 10 11 14 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }