PC-Compounds ::= { { id { id cid 68831747 }, 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 }, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 7, 10, 11, 26, 14, 27, 19, 31, 8, 18, 7, 8, 9, 15, 12, 11, 32, 13, 16, 14, 14, 33, 17, 20, 18, 34, 21, 35, 19, 36, 37, 21, 22, 38, 39, 23, 40, 24, 25, 28, 41, 29, 42, 43, 44, 45, 46, 47, 48, 30, 49, 30, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 20, ltop 13, lbottom 38, right 22, rtop 23, rbottom 40, parity any, type planar } }, 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 }, conformers { { x { { -624, 10, -4 }, { -44337, 10, -4 }, { -62805, 10, -4 }, { 23514, 10, -4 }, { -29225, 10, -4 }, { -23422, 10, -4 }, { -1021, 10, -3 }, { -3273, 10, -3 }, { -27427, 10, -4 }, { 5607, 10, -4 }, { -40617, 10, -4 }, { -45855, 10, -4 }, { 19394, 10, -4 }, { -4984, 10, -3 }, { -6567, 10, -4 }, { -2161, 10, -4 }, { 25413, 10, -4 }, { -1637, 10, -3 }, { 17646, 10, -4 }, { 27711, 10, -4 }, { 386, 10, -3 }, { 33932, 10, -4 }, { 42489, 10, -4 }, { 48097, 10, -4 }, { 4498, 10, -3 }, { -34231, 10, -4 }, { -71837, 10, -4 }, { 56196, 10, -4 }, { 53079, 10, -4 }, { 58688, 10, -4 }, { 37651, 10, -4 }, { -19863, 10, -4 }, { -53218, 10, -4 }, { 3567, 10, -4 }, { -12897, 10, -4 }, { 36168, 10, -4 }, { -14104, 10, -4 }, { 28462, 10, -4 }, { -2238, 10, -4 }, { 32688, 10, -4 }, { 46596, 10, -4 }, { 40683, 10, -4 }, { -38955, 10, -4 }, { -26264, 10, -4 }, { -30384, 10, -4 }, { -8173, 10, -3 }, { -68673, 10, -4 }, { -72503, 10, -4 }, { 60603, 10, -4 }, { 5502, 10, -3 }, { 65003, 10, -4 }, { 40618, 10, -4 }, { 4296, 10, -3 }, { 40524, 10, -4 } }, y { { -682, 10, -4 }, { 10961, 10, -4 }, { 13944, 10, -4 }, { -50369, 10, -4 }, { 4115, 10, -4 }, { 4231, 10, -4 }, { 946, 10, -4 }, { 5739, 10, -4 }, { 6005, 10, -4 }, { -13006, 10, -4 }, { 9268, 10, -4 }, { 9, 10, -1 }, { -14259, 10, -4 }, { 10764, 10, -4 }, { -733, 10, -4 }, { -24307, 10, -4 }, { -26813, 10, -4 }, { 951, 10, -4 }, { -38114, 10, -4 }, { -2606, 10, -4 }, { -36861, 10, -4 }, { 485, 10, -3 }, { 16535, 10, -4 }, { 18277, 10, -4 }, { 25853, 10, -4 }, { 9236, 10, -4 }, { 3101, 10, -4 }, { 29337, 10, -4 }, { 36913, 10, -4 }, { 38655, 10, -4 }, { -50933, 10, -4 }, { 4737, 10, -4 }, { 10221, 10, -4 }, { -3163, 10, -4 }, { -23528, 10, -4 }, { -27252, 10, -4 }, { -207, 10, -4 }, { -187, 10, -4 }, { -45626, 10, -4 }, { 2235, 10, -4 }, { 11178, 10, -4 }, { 24661, 10, -4 }, { 10949, 10, -4 }, { 16686, 10, -4 }, { -1019, 10, -4 }, { 7241, 10, -4 }, { -2979, 10, -4 }, { -3103, 10, -4 }, { 30675, 10, -4 }, { 4417, 10, -3 }, { 47261, 10, -4 }, { -61426, 10, -4 }, { -45371, 10, -4 }, { -47741, 10, -4 } }, z { { 988, 10, -4 }, { 24095, 10, -4 }, { 355, 10, -3 }, { 4285, 10, -4 }, { -28651, 10, -4 }, { -5263, 10, -4 }, { -8587, 10, -4 }, { -15753, 10, -4 }, { 8089, 10, -4 }, { 178, 10, -3 }, { 1111, 10, -3 }, { -12444, 10, -4 }, { 69, 10, -4 }, { 829, 10, -4 }, { -21868, 10, -4 }, { 4335, 10, -4 }, { 912, 10, -4 }, { -31435, 10, -4 }, { 3466, 10, -4 }, { -2612, 10, -4 }, { 5179, 10, -4 }, { 6807, 10, -4 }, { 4085, 10, -4 }, { -8567, 10, -4 }, { 14161, 10, -4 }, { 34018, 10, -4 }, { 5619, 10, -4 }, { -11145, 10, -4 }, { 11584, 10, -4 }, { -1068, 10, -4 }, { 2434, 10, -4 }, { 15763, 10, -4 }, { -20377, 10, -4 }, { -2485, 10, -3 }, { 5807, 10, -4 }, { -508, 10, -4 }, { -41983, 10, -4 }, { -13175, 10, -4 }, { 7193, 10, -4 }, { 17297, 10, -4 }, { -16647, 10, -4 }, { 24077, 10, -4 }, { 43748, 10, -4 }, { 33008, 10, -4 }, { 34125, 10, -4 }, { 7752, 10, -4 }, { 14154, 10, -4 }, { -3375, 10, -4 }, { -20981, 10, -4 }, { 19428, 10, -4 }, { -3071, 10, -4 }, { 3421, 10, -4 }, { 10235, 10, -4 }, { -7642, 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 "041A4A0300000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 137432, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45711, 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 17387976623423349066", "10165383 225 18188223039429113006", "10319926 262 16009293328520141644", "11062273 23 17614548668613174610", "11112241 14 18334295366708130137", "11445158 3 18125711297268208486", "1200032 147 16771862912108826585", "12390115 104 18267592492896771268", "12422481 6 17531253906281707948", "12596602 18 18202567272477820759", "12788726 201 17691662895057617958", "13590594 115 17836924504330227042", "13955234 65 18336541604212255874", "14565420 104 18409165523709783072", "14849402 71 18339362942722847730", "15131766 46 18270949228956690189", "15183329 4 16056613074806229124", "15324884 4 17459473256193907351", "15328829 1 17703503273609682618", "16114785 44 18051414264633263010", "17913733 40 18335138700188794744", "1813 80 17626381221540238214", "18681886 176 15721110183749777158", "18785283 64 18262512594695312970", "19315958 150 18335143077783881931", "19319366 153 18272366481842180112", "1979834 28 18040158413490664988", "20505436 4 18060136578400571933", "21049683 271 18117003174647157214", "21365058 113 17910402684439736070", "22122407 14 18197789795397424705", "23536364 44 11671522044581309787", "23559900 14 16734683957144778911", "23845131 108 18335984267527980578", "24771750 20 18335711542233296790", "27425 322 18200877395640826260", "283562 15 17978499055541283198", "3178227 256 18334289822169017338", "38570 142 18130801082948936484", "469060 322 17242163780545743786", "5252454 2 18189045572963924512", "563151 74 18337404781270139873", "57527293 21 17313379062940629176", "5912855 24 18200865279802282927", "6034566 193 18190180281321248796", "6523845 18 18261403251976626012", "6823239 73 16589453889752730318", "7399639 24 17894904093087877495" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60951, 10, -2 }, { 1441, 10, -2 }, { 553, 10, -2 }, { 232, 10, -2 }, { 516, 10, -2 }, { 818, 10, -2 }, { -31, 10, -2 }, { -1707, 10, -2 }, { 302, 10, -2 }, { -128, 10, -1 }, { 16, 10, -1 }, { 323, 10, -2 }, { -128, 10, -2 }, { -56, 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 { 1338981, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3297, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 8, 14, 24, 31, 7, 43, 23, 44, 46, 34, 22, 39, 6, 37, 11, 42, 33, 4, 20, 48, 12, 40, 1, 13, 36, 41, 32, 15, 28, 47, 45, 38, 3, 35, 19, 16, 27, 18, 21, 30, 17, 2, 26, 9, 10, 29, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.17", "10 0.08", "11 0.08", "12 -0.15", "13 0.03", "14 0.08", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 0.08", "2 -0.36", "20 -0.18", "21 -0.15", "22 -0.18", "23 0.03", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "7 0.08", "8 0.31", "9 -0.15" } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 10 13 16 17 19 21 rings", "6 23 24 25 28 29 30 rings", "6 5 6 7 8 15 18 rings", "6 6 8 9 11 12 14 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }