PC-Compounds ::= { { id { id cid 56849551 }, 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, 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, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 23, 24, 29, 7, 8, 12, 24, 27, 29, 53, 54, 7, 8, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 13, 39, 40, 18, 19, 16, 41, 17, 42, 20, 43, 20, 44, 21, 45, 22, 46, 47, 23, 48, 23, 49, 25, 26, 50, 28, 51, 28, 52, 29 }, order { single, single, double, single, single, single, double, single, 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, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 11, bottom 6, below 30, 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 }, conformers { { x { { -22703, 10, -4 }, { -66573, 10, -4 }, { 36676, 10, -4 }, { -2446, 10, -3 }, { -47365, 10, -4 }, { 50092, 10, -4 }, { 36743, 10, -4 }, { 51443, 10, -4 }, { 60859, 10, -4 }, { 48529, 10, -4 }, { 24095, 10, -4 }, { 33266, 10, -4 }, { 18371, 10, -4 }, { 15318, 10, -4 }, { 21501, 10, -4 }, { 3945, 10, -4 }, { 10129, 10, -4 }, { 10856, 10, -4 }, { 12084, 10, -4 }, { 1351, 10, -4 }, { -2946, 10, -4 }, { -1717, 10, -4 }, { -9233, 10, -4 }, { -30719, 10, -4 }, { -44471, 10, -4 }, { -52303, 10, -4 }, { -324, 10, -2 }, { -46229, 10, -4 }, { -54139, 10, -4 }, { 38326, 10, -4 }, { 55527, 10, -4 }, { 57132, 10, -4 }, { 58274, 10, -4 }, { 6224, 10, -3 }, { 70514, 10, -4 }, { 45328, 10, -4 }, { 58062, 10, -4 }, { 41322, 10, -4 }, { 37119, 10, -4 }, { 38001, 10, -4 }, { 17074, 10, -4 }, { 28292, 10, -4 }, { -2863, 10, -4 }, { 811, 10, -3 }, { 15637, 10, -4 }, { 17813, 10, -4 }, { -7501, 10, -4 }, { -8735, 10, -4 }, { -6546, 10, -4 }, { -49048, 10, -4 }, { -63105, 10, -4 }, { -26693, 10, -4 }, { -37315, 10, -4 }, { -52652, 10, -4 } }, y { { 27241, 10, -4 }, { -18, 10, -1 }, { 7163, 10, -4 }, { 4304, 10, -4 }, { -30176, 10, -4 }, { -8471, 10, -4 }, { -3685, 10, -4 }, { 5972, 10, -4 }, { -13039, 10, -4 }, { -18576, 10, -4 }, { -12658, 10, -4 }, { 20167, 10, -4 }, { 22073, 10, -4 }, { -12119, 10, -4 }, { -21273, 10, -4 }, { -20195, 10, -4 }, { -29348, 10, -4 }, { 25015, 10, -4 }, { 20871, 10, -4 }, { -2881, 10, -3 }, { 26758, 10, -4 }, { 22613, 10, -4 }, { 25557, 10, -4 }, { 16053, 10, -4 }, { 1746, 10, -3 }, { 608, 10, -3 }, { -6538, 10, -4 }, { -6188, 10, -4 }, { -1825, 10, -3 }, { 126, 10, -4 }, { 7178, 10, -4 }, { 12553, 10, -4 }, { -22678, 10, -4 }, { -5869, 10, -4 }, { -14145, 10, -4 }, { -28328, 10, -4 }, { -20126, 10, -4 }, { -15482, 10, -4 }, { 28093, 10, -4 }, { 2197, 10, -3 }, { -5681, 10, -4 }, { -21769, 10, -4 }, { -19808, 10, -4 }, { -36059, 10, -4 }, { 25965, 10, -4 }, { 18556, 10, -4 }, { -35101, 10, -4 }, { 2905, 10, -3 }, { 21659, 10, -4 }, { 27104, 10, -4 }, { 7002, 10, -4 }, { -15531, 10, -4 }, { -3122, 10, -3 }, { -38746, 10, -4 } }, z { { 3226, 10, -4 }, { -2544, 10, -4 }, { -6573, 10, -4 }, { -665, 10, -4 }, { -5482, 10, -4 }, { -2336, 10, -4 }, { 3544, 10, -4 }, { -7361, 10, -4 }, { 7303, 10, -4 }, { -13498, 10, -4 }, { 3354, 10, -4 }, { -895, 10, -4 }, { 204, 10, -4 }, { -7473, 10, -4 }, { 14013, 10, -4 }, { -7642, 10, -4 }, { 13845, 10, -4 }, { -11174, 10, -4 }, { 12596, 10, -4 }, { 3018, 10, -4 }, { -10157, 10, -4 }, { 13614, 10, -4 }, { 2238, 10, -4 }, { 1698, 10, -4 }, { 2649, 10, -4 }, { 1073, 10, -4 }, { -2143, 10, -4 }, { -1371, 10, -4 }, { -3061, 10, -4 }, { 13791, 10, -4 }, { -17452, 10, -4 }, { -646, 10, -4 }, { 11822, 10, -4 }, { 15472, 10, -4 }, { 2246, 10, -4 }, { -9656, 10, -4 }, { -18693, 10, -4 }, { -21147, 10, -4 }, { -7461, 10, -4 }, { 886, 10, -3 }, { -16034, 10, -4 }, { 22481, 10, -4 }, { -16095, 10, -4 }, { 22142, 10, -4 }, { -20887, 10, -4 }, { 21536, 10, -4 }, { 2883, 10, -4 }, { -19062, 10, -4 }, { 23302, 10, -4 }, { 456, 10, -3 }, { 179, 10, -3 }, { -4018, 10, -4 }, { -6091, 10, -4 }, { -677, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0363748F00000001" }, { 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 { 997765, 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 { 40597, 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 { "10032420 55 17968649428420503913", "10675989 125 16037723795953875903", "108634 29 18338528520713499638", "1100329 8 18336826506398548346", "11513181 2 17701253621200446943", "11578080 2 13335882624832482804", "11607047 403 15976906388774059003", "11796584 16 18270965639720565029", "12166972 35 17894632573370800278", "13383661 66 17987537973124009830", "13402501 40 18411138069255910955", "1361 2 18115594888613598860", "14068700 675 18412265025999495792", "14117953 113 17401759727463495357", "14394314 77 18412548699461866337", "14787075 74 18408606971871619862", "14931854 50 18335424577333008470", "15001296 14 18263638644687984385", "15196674 1 18412265042646400564", "15297060 5 17775010029285770811", "15927050 60 17694220375708284980", "17492 54 18115322162706134012", "19591789 44 18410854382207603476", "20028762 73 18342175553353849182", "20764821 26 18116165548227891435", "20775530 9 18410844478651101515", "208703 8 17987783255028411783", "21197605 99 18270400623992882238", "21857420 4 15473891891861211999", "22393880 68 18410008793325568669", "338550 245 18264488575935047133", "3797600 57 18057598772852370064", "392239 28 18410018710373270307", "404807 78 16879642698636708651", "437795 51 17632006564152673096", "437795 70 18269575900299738422", "439807 62 18261112998187007963", "46194498 28 17314506122847962109", "463206 1 18268430325263198027", "469060 322 17895758392126840876", "484989 97 18044387238274845899", "5309563 4 18411697725512865057", "6823239 73 17915754088692674231", "9896288 288 17557427579166138168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57012, 10, -2 }, { 1295, 10, -2 }, { 415, 10, -2 }, { 114, 10, -2 }, { 757, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { 678, 10, -2 }, { -178, 10, -2 }, { 133, 10, -2 }, { 28, 10, -2 }, { -83, 10, -2 }, { 8, 10, -2 }, { -92, 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 { 1240631, 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 { 3118, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 48, 84, 11, 71, 34, 21, 19, 78, 40, 59, 91, 90, 102, 98, 4, 100, 101, 63, 14, 43, 79, 27, 35, 24, 83, 80, 60, 75, 61, 3, 45, 47, 8, 7, 58, 23, 33, 68, 54, 76, 81, 17, 2, 82, 32, 44, 10, 22, 65, 53, 51, 94, 55, 74, 95, 12, 56, 85, 20, 39, 88, 6, 15, 28, 73, 29, 62, 69, 92, 64, 30, 72, 96, 50, 87, 49, 86, 26, 93, 9, 16, 46, 67, 97, 70, 57, 106, 103, 77, 89, 25, 37, 36, 104, 31, 18, 52, 41, 42, 5, 13, 99, 66, 38 } } } } }, 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 { "40", "1 -0.17", "11 -0.11", "12 0.41", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 0.39", "25 -0.15", "26 -0.15", "27 0.16", "28 0.09", "29 0.54", "3 -0.69", "4 -0.62", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.8", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.37", "7 0.32", "8 0.21" } }, { 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 { 68, 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 2 acceptor", "1 3 cation", "1 5 donor", "3 6 9 10 hydrophobe", "4 3 6 7 8 rings", "6 11 14 15 16 17 20 rings", "6 13 18 19 21 22 23 rings", "6 4 24 25 26 27 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }