PC-Compounds ::= { { id { id cid 56096974 }, 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 { f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26 }, aid2 { 19, 25, 11, 6, 11, 33, 20, 21, 40, 7, 8, 10, 9, 27, 28, 9, 29, 30, 31, 32, 12, 13, 14, 16, 34, 17, 35, 15, 36, 37, 18, 20, 19, 38, 19, 39, 21, 22, 23, 24, 25, 41, 42, 43, 44, 26, 45, 26, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 34573, 10, -4 }, { -22503, 10, -4 }, { 196, 10, -3 }, { 13126, 10, -4 }, { -42277, 10, -4 }, { 26691, 10, -4 }, { 30515, 10, -4 }, { 37468, 10, -4 }, { 35454, 10, -4 }, { 28822, 10, -4 }, { 183, 10, -3 }, { 31793, 10, -4 }, { 27791, 10, -4 }, { -11043, 10, -4 }, { -2315, 10, -3 }, { 33735, 10, -4 }, { 29733, 10, -4 }, { -26939, 10, -4 }, { 32705, 10, -4 }, { -32775, 10, -4 }, { -38972, 10, -4 }, { -21269, 10, -4 }, { -33956, 10, -4 }, { -45646, 10, -4 }, { -27833, 10, -4 }, { -39833, 10, -4 }, { 22603, 10, -4 }, { 3868, 10, -3 }, { 47524, 10, -4 }, { 35207, 10, -4 }, { 27802, 10, -4 }, { 44505, 10, -4 }, { 11841, 10, -4 }, { 32579, 10, -4 }, { 25412, 10, -4 }, { -9937, 10, -4 }, { -12013, 10, -4 }, { 36038, 10, -4 }, { 28914, 10, -4 }, { -50541, 10, -4 }, { -11915, 10, -4 }, { -35716, 10, -4 }, { -42219, 10, -4 }, { -24763, 10, -4 }, { -54989, 10, -4 }, { -44759, 10, -4 } }, y { { -40278, 10, -4 }, { -35385, 10, -4 }, { 14138, 10, -4 }, { 16682, 10, -4 }, { 1077, 10, -3 }, { 1431, 10, -3 }, { 24608, 10, -4 }, { 20826, 10, -4 }, { 33684, 10, -4 }, { -54, 10, -3 }, { 16371, 10, -4 }, { -9784, 10, -4 }, { -4722, 10, -4 }, { 19098, 10, -4 }, { 13133, 10, -4 }, { -23207, 10, -4 }, { -18146, 10, -4 }, { -571, 10, -4 }, { -27388, 10, -4 }, { 19851, 10, -4 }, { -1783, 10, -4 }, { -12097, 10, -4 }, { 34093, 10, -4 }, { -13993, 10, -4 }, { -24379, 10, -4 }, { -25289, 10, -4 }, { 28985, 10, -4 }, { 21576, 10, -4 }, { 16559, 10, -4 }, { 21757, 10, -4 }, { 40445, 10, -4 }, { 39447, 10, -4 }, { 18607, 10, -4 }, { -667, 10, -3 }, { 2253, 10, -4 }, { 15319, 10, -4 }, { 29991, 10, -4 }, { -30409, 10, -4 }, { -21411, 10, -4 }, { 12918, 10, -4 }, { -11565, 10, -4 }, { 40196, 10, -4 }, { 35853, 10, -4 }, { 37608, 10, -4 }, { -14712, 10, -4 }, { -3493, 10, -3 } }, z { { 9423, 10, -4 }, { -13097, 10, -4 }, { 11133, 10, -4 }, { -9036, 10, -4 }, { 8338, 10, -4 }, { -3799, 10, -4 }, { 7036, 10, -4 }, { -12711, 10, -4 }, { -4424, 10, -4 }, { -207, 10, -4 }, { -946, 10, -4 }, { -10222, 10, -4 }, { 1306, 10, -3 }, { -8702, 10, -4 }, { -2676, 10, -4 }, { -6971, 10, -4 }, { 16312, 10, -4 }, { -3231, 10, -4 }, { 6297, 10, -4 }, { 4503, 10, -4 }, { 3752, 10, -4 }, { -9023, 10, -4 }, { 8169, 10, -4 }, { 5236, 10, -4 }, { -7619, 10, -4 }, { -595, 10, -4 }, { 13177, 10, -4 }, { 1372, 10, -3 }, { -11674, 10, -4 }, { -23376, 10, -4 }, { -8413, 10, -4 }, { -2343, 10, -4 }, { -18943, 10, -4 }, { -20603, 10, -4 }, { 21036, 10, -4 }, { -18945, 10, -4 }, { -9536, 10, -4 }, { -14766, 10, -4 }, { 26638, 10, -4 }, { 13748, 10, -4 }, { -1452, 10, -3 }, { -747, 10, -4 }, { 15135, 10, -4 }, { 12967, 10, -4 }, { 10703, 10, -4 }, { 372, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0357F8CE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 557307, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40689, 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 { "10616163 171 18341618182277407159", "11552529 35 18130792312699460513", "11578080 2 17677034781359182588", "12107183 9 17978517438254225801", "12553582 1 18053939830014696415", "12633257 1 18196655098958923655", "12788726 201 18340771558782962089", "12839892 36 18193253390946614040", "13122387 1 18410568517711701399", "13140716 1 18339357461748355417", "13224815 77 18114176475368006857", "13533116 47 18412823595217728125", "13631057 29 18055637475609624205", "14117953 113 17618785751932741199", "14178342 30 18340475781307400736", "14725015 67 16682882459704127375", "14863182 85 18043819899259999748", "150020 26 17488472866565467382", "15250474 111 18411133658234827143", "15403338 16 16521592990439012027", "16110190 28 18194959652483164738", "17349148 13 17532079665374214064", "17492 89 18409450293132761571", "17818456 19 18198066884996170137", "1813 80 17458630068467284997", "20567600 347 18189897707207125248", "20681651 13 18201163234399215873", "21421861 104 18409169947578877850", "22393880 68 18341623645845508188", "23559900 14 17987809483892118716", "23566358 27 18334582338942117444", "340366 18 18119249463089340869", "3737641 26 18266754647529755787", "463206 1 17546444935183664527", "5309563 4 17545888586758611387", "6287921 2 18411131463638680682", "6433294 58 18411982494033282918", "6823239 73 17987817223707997006", "7097593 13 18338229375850715804", "9709674 26 18261681453433811216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50469, 10, -2 }, { 983, 10, -2 }, { 481, 10, -2 }, { 125, 10, -2 }, { 326, 10, -2 }, { 143, 10, -2 }, { 11, 10, -2 }, { 181, 10, -2 }, { 81, 10, -2 }, { -165, 10, -2 }, { 14, 10, -2 }, { -64, 10, -2 }, { 28, 10, -2 }, { -216, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1109416, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 92, 85, 89, 97, 74, 63, 75, 64, 103, 70, 102, 91, 57, 58, 46, 21, 11, 86, 59, 28, 84, 53, 93, 32, 96, 68, 80, 52, 37, 99, 100, 73, 34, 94, 98, 30, 90, 77, 66, 27, 45, 83, 95, 10, 78, 42, 87, 50, 55, 67, 41, 24, 25, 82, 72, 7, 88, 81, 49, 29, 76, 79, 9, 6, 4, 12, 44, 18, 62, 65, 40, 61, 71, 48, 5, 56, 35, 60, 101, 47, 23, 26, 51, 69, 38, 43, 19, 15, 36, 16, 39, 54, 13, 33, 14, 2, 17, 31, 20, 3, 8, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "31", "1 -0.19", "10 -0.11", "11 0.57", "12 -0.15", "13 -0.15", "14 0.24", "15 -0.18", "16 -0.15", "17 -0.15", "19 0.19", "2 -0.19", "20 -0.33", "21 -0.15", "22 -0.15", "23 0.18", "24 -0.15", "25 0.19", "26 -0.15", "3 -0.57", "33 0.37", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.27", "41 0.15", "45 0.15", "46 0.15", "5 0.03", "6 0.33" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 58, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "4 6 7 8 9 rings", "5 5 15 18 20 21 rings", "6 10 12 13 16 17 19 rings", "6 18 21 22 24 25 26 rings" } } }, count { heavy-atom 26, 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 2 } } }