PC-Compounds ::= { { id { id cid 45781651 }, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, element { s, o, o, o, o, o, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35 }, aid2 { 18, 26, 15, 16, 22, 32, 23, 33, 34, 12, 16, 44, 15, 18, 45, 18, 21, 29, 34, 54, 12, 13, 14, 36, 15, 37, 38, 39, 40, 41, 42, 43, 17, 19, 20, 23, 46, 22, 47, 24, 26, 25, 25, 27, 28, 48, 49, 30, 50, 31, 51, 30, 31, 52, 53, 55, 56, 57, 58, 59, 60, 35, 61, 62, 63 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 11, bottom 15, below 37, parity clockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 21159, 10, -4 }, { -5378, 10, -4 }, { -33861, 10, -4 }, { -56031, 10, -4 }, { -75178, 10, -4 }, { 94746, 10, -4 }, { -31919, 10, -4 }, { 27, 10, -4 }, { 21292, 10, -4 }, { 75214, 10, -4 }, { -23545, 10, -4 }, { -22342, 10, -4 }, { -20439, 10, -4 }, { -37426, 10, -4 }, { -8343, 10, -4 }, { -36946, 10, -4 }, { -46944, 10, -4 }, { 13692, 10, -4 }, { -56484, 10, -4 }, { -4679, 10, -3 }, { 33986, 10, -4 }, { -56177, 10, -4 }, { -65871, 10, -4 }, { 44512, 10, -4 }, { -65719, 10, -4 }, { 35838, 10, -4 }, { 57767, 10, -4 }, { 41492, 10, -4 }, { 64981, 10, -4 }, { 68001, 10, -4 }, { 51727, 10, -4 }, { -46004, 10, -4 }, { -7476, 10, -3 }, { 88987, 10, -4 }, { 96737, 10, -4 }, { -16186, 10, -4 }, { -24326, 10, -4 }, { -27326, 10, -4 }, { -21284, 10, -4 }, { -10226, 10, -4 }, { -45274, 10, -4 }, { -39754, 10, -4 }, { -37857, 10, -4 }, { -35217, 10, -4 }, { -3744, 10, -4 }, { -56247, 10, -4 }, { -39002, 10, -4 }, { -73034, 10, -4 }, { 44647, 10, -4 }, { 60489, 10, -4 }, { 31243, 10, -4 }, { 78004, 10, -4 }, { 4923, 10, -3 }, { 72196, 10, -4 }, { -35938, 10, -4 }, { -47159, 10, -4 }, { -4745, 10, -3 }, { -76736, 10, -4 }, { -65396, 10, -4 }, { -82844, 10, -4 }, { 107443, 10, -4 }, { 93687, 10, -4 }, { 94854, 10, -4 } }, y { { -34272, 10, -4 }, { -549, 10, -3 }, { -9196, 10, -4 }, { 30561, 10, -4 }, { 20092, 10, -4 }, { 9826, 10, -4 }, { -114, 10, -2 }, { -24261, 10, -4 }, { -12105, 10, -4 }, { 23029, 10, -4 }, { -31505, 10, -4 }, { -22168, 10, -4 }, { -24473, 10, -4 }, { -37952, 10, -4 }, { -16087, 10, -4 }, { -5737, 10, -4 }, { 5098, 10, -4 }, { -22179, 10, -4 }, { 7533, 10, -4 }, { 12836, 10, -4 }, { -13989, 10, -4 }, { 23007, 10, -4 }, { 17706, 10, -4 }, { -4539, 10, -4 }, { 25442, 10, -4 }, { -25434, 10, -4 }, { -8851, 10, -4 }, { 8961, 10, -4 }, { 13838, 10, -4 }, { 336, 10, -4 }, { 18151, 10, -4 }, { 27533, 10, -4 }, { 11815, 10, -4 }, { 20604, 10, -4 }, { 33271, 10, -4 }, { -39572, 10, -4 }, { -28105, 10, -4 }, { -16214, 10, -4 }, { -31545, 10, -4 }, { -20557, 10, -4 }, { -30542, 10, -4 }, { -43137, 10, -4 }, { -45337, 10, -4 }, { -8255, 10, -4 }, { -32868, 10, -4 }, { 1217, 10, -4 }, { 11063, 10, -4 }, { 3337, 10, -3 }, { -29075, 10, -4 }, { -19312, 10, -4 }, { 12571, 10, -4 }, { -3751, 10, -4 }, { 28643, 10, -4 }, { 32678, 10, -4 }, { 29366, 10, -4 }, { 17395, 10, -4 }, { 34423, 10, -4 }, { 1325, 10, -4 }, { 13105, 10, -4 }, { 15115, 10, -4 }, { 31067, 10, -4 }, { 37537, 10, -4 }, { 40505, 10, -4 } }, z { { 15681, 10, -4 }, { -9969, 10, -4 }, { 17088, 10, -4 }, { -20773, 10, -4 }, { 2168, 10, -3 }, { -1667, 10, -4 }, { -5918, 10, -4 }, { 3031, 10, -4 }, { 2382, 10, -4 }, { -186, 10, -3 }, { -18028, 10, -4 }, { -579, 10, -3 }, { -31284, 10, -4 }, { -18687, 10, -4 }, { -4519, 10, -4 }, { 5714, 10, -4 }, { 3884, 10, -4 }, { 6064, 10, -4 }, { 13763, 10, -4 }, { -7722, 10, -4 }, { 7492, 10, -4 }, { -9448, 10, -4 }, { 12037, 10, -4 }, { 5112, 10, -4 }, { 432, 10, -4 }, { 14962, 10, -4 }, { 4571, 10, -4 }, { 333, 10, -3 }, { 472, 10, -4 }, { 2251, 10, -4 }, { 1012, 10, -4 }, { -30461, 10, -4 }, { 33294, 10, -4 }, { -2747, 10, -4 }, { -5381, 10, -4 }, { -16853, 10, -4 }, { 3235, 10, -4 }, { -33303, 10, -4 }, { -39614, 10, -4 }, { -31457, 10, -4 }, { -20533, 10, -4 }, { -9327, 10, -4 }, { -26766, 10, -4 }, { -14965, 10, -4 }, { 6917, 10, -4 }, { 22578, 10, -4 }, { -15029, 10, -4 }, { -913, 10, -4 }, { 20068, 10, -4 }, { 5731, 10, -4 }, { 3753, 10, -4 }, { 1928, 10, -4 }, { -35, 10, -3 }, { -3053, 10, -4 }, { -26549, 10, -4 }, { -34446, 10, -4 }, { -38849, 10, -4 }, { 30837, 10, -4 }, { 38828, 10, -4 }, { 399, 10, -2 }, { -5709, 10, -4 }, { -14978, 10, -4 }, { 2602, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02BA929300000001" }, { 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 { 1101108, 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 { 60898, 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 { "10554248 39 17845363350061944510", "10920273 25 17417268558565260937", "10930396 42 17095245835375215329", "11410812 94 14836132001258197098", "13690498 29 17630033000055938327", "13782708 43 8069761693536775110", "13911987 19 18059848408471815737", "14394314 77 18408887373544999352", "15519825 34 16154006724220412681", "1577012 14 18409724098078200562", "16992727 255 18411703231793073944", "16992828 155 18335689530071971165", "19302320 297 18040722489327267652", "19304152 47 17894627042059454005", "2026 5 10159692487027823081", "21223535 225 18338794624308044468", "21585482 111 18186796942556841252", "21792965 326 17969761112175450039", "354706 132 18337391664471614030", "393628 194 18043250344063771324", "397830 11 18041007185650348059", "406291 66 8790884077730285680", "4169191 19 18409445847994448017", "4258327 124 18340757183759829935", "437795 70 14907896042629064251", "4516262 110 18334286561302610351", "4756326 101 17024293139065037101", "504843 32 18272644633316804343", "5718773 13 9943811084527407002", "5937810 71 18341048614402336156", "6034566 193 18341601595684072111", "6201320 221 14332024568961590076" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67486, 10, -2 }, { 2784, 10, -2 }, { 473, 10, -2 }, { 241, 10, -2 }, { 4213, 10, -2 }, { 132, 10, -2 }, { 51, 10, -2 }, { -3542, 10, -2 }, { -508, 10, -2 }, { -104, 10, -2 }, { 196, 10, -2 }, { -692, 10, -2 }, { 1, 10, -1 }, { -348, 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 { 1418717, 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 { 383, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 95, 28, 72, 86, 91, 111, 6, 69, 98, 76, 45, 108, 17, 79, 85, 113, 92, 30, 100, 102, 56, 101, 62, 46, 115, 105, 55, 53, 110, 31, 93, 88, 39, 12, 2, 96, 81, 68, 50, 8, 116, 44, 38, 33, 34, 21, 52, 70, 47, 87, 67, 4, 94, 103, 19, 99, 16, 15, 54, 48, 23, 112, 41, 49, 78, 58, 90, 73, 66, 106, 59, 3, 36, 80, 75, 51, 57, 20, 11, 35, 7, 24, 83, 74, 104, 10, 65, 18, 89, 60, 29, 22, 37, 9, 109, 32, 14, 71, 5, 43, 107, 27, 13, 84, 64, 114, 42, 77, 40, 26, 25, 97, 61, 82, 63 } } } } }, 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 { "43", "1 -0.08", "10 -0.55", "12 0.36", "15 0.57", "16 0.54", "17 0.09", "18 0.44", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.17", "22 0.08", "23 0.08", "24 0.05", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.15", "29 0.12", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.28", "33 0.28", "34 0.57", "35 0.06", "4 -0.36", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.37", "6 -0.57", "7 -0.73", "8 -0.49", "9 -0.57" } }, { 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 { 12, 10, 0 } }, { 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "3 11 13 14 hydrophobe", "5 1 9 18 21 26 rings", "6 17 19 20 22 23 25 rings", "6 24 27 28 29 30 31 rings" } } }, count { heavy-atom 35, 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 12 } } }