PC-Compounds ::= { { id { id cid 53383445 }, 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 }, element { f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 34, 35, 35, 36 }, aid2 { 33, 33, 33, 15, 20, 9, 15, 46, 14, 17, 20, 16, 18, 10, 11, 37, 12, 38, 39, 13, 40, 41, 13, 42, 43, 44, 45, 15, 16, 47, 19, 18, 21, 22, 23, 24, 25, 26, 48, 27, 49, 28, 50, 29, 51, 31, 32, 27, 52, 53, 30, 54, 30, 55, 33, 34, 56, 35, 57, 36, 58, 36, 59, 60 }, order { single, single, single, double, 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, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 16, below 47, parity any, 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 }, conformers { { x { { 61521, 10, -4 }, { 57809, 10, -4 }, { 61772, 10, -4 }, { -18803, 10, -4 }, { -43865, 10, -4 }, { 269, 10, -4 }, { -24201, 10, -4 }, { -6734, 10, -4 }, { 2498, 10, -4 }, { 1199, 10, -3 }, { 9786, 10, -4 }, { 25926, 10, -4 }, { 24587, 10, -4 }, { -1008, 10, -3 }, { -10238, 10, -4 }, { -1629, 10, -4 }, { -29517, 10, -4 }, { -20518, 10, -4 }, { 13063, 10, -4 }, { -32094, 10, -4 }, { -4324, 10, -3 }, { -25359, 10, -4 }, { 17594, 10, -4 }, { 22224, 10, -4 }, { -25767, 10, -4 }, { -47928, 10, -4 }, { -38997, 10, -4 }, { 31282, 10, -4 }, { 35912, 10, -4 }, { 40441, 10, -4 }, { -25915, 10, -4 }, { -19609, 10, -4 }, { 55078, 10, -4 }, { -19906, 10, -4 }, { -13601, 10, -4 }, { -13749, 10, -4 }, { -7188, 10, -4 }, { 10912, 10, -4 }, { 10282, 10, -4 }, { 6487, 10, -4 }, { 8157, 10, -4 }, { 29339, 10, -4 }, { 33239, 10, -4 }, { 30803, 10, -4 }, { 27864, 10, -4 }, { 71, 10, -2 }, { -5817, 10, -4 }, { -50647, 10, -4 }, { -18453, 10, -4 }, { 10572, 10, -4 }, { 1882, 10, -3 }, { -5857, 10, -3 }, { -42631, 10, -4 }, { 34602, 10, -4 }, { 42972, 10, -4 }, { -3068, 10, -3 }, { -19423, 10, -4 }, { -20011, 10, -4 }, { -8799, 10, -4 }, { -9063, 10, -4 } }, y { { -2056, 10, -3 }, { -1726, 10, -4 }, { -1968, 10, -4 }, { 175, 10, -4 }, { 5355, 10, -4 }, { 12401, 10, -4 }, { -3382, 10, -4 }, { -25578, 10, -4 }, { 18359, 10, -4 }, { 9993, 10, -4 }, { 31702, 10, -4 }, { 13942, 10, -4 }, { 28048, 10, -4 }, { -1156, 10, -4 }, { 3788, 10, -4 }, { -13715, 10, -4 }, { -16266, 10, -4 }, { -26884, 10, -4 }, { -12389, 10, -4 }, { 637, 10, -3 }, { -18607, 10, -4 }, { -39557, 10, -4 }, { -5642, 10, -4 }, { -17899, 10, -4 }, { 19159, 10, -4 }, { -31266, 10, -4 }, { -41748, 10, -4 }, { -4403, 10, -4 }, { -16659, 10, -4 }, { -9911, 10, -4 }, { 29753, 10, -4 }, { 20701, 10, -4 }, { -8584, 10, -4 }, { 41888, 10, -4 }, { 32836, 10, -4 }, { 43429, 10, -4 }, { 19538, 10, -4 }, { 12748, 10, -4 }, { -785, 10, -4 }, { 37791, 10, -4 }, { 37525, 10, -4 }, { 7074, 10, -4 }, { 1352, 10, -3 }, { 35242, 10, -4 }, { 28135, 10, -4 }, { 14233, 10, -4 }, { 6577, 10, -4 }, { -10727, 10, -4 }, { -47846, 10, -4 }, { -1363, 10, -4 }, { -23133, 10, -4 }, { -32885, 10, -4 }, { -51594, 10, -4 }, { 878, 10, -4 }, { -20968, 10, -4 }, { 28657, 10, -4 }, { 12506, 10, -4 }, { 50131, 10, -4 }, { 34034, 10, -4 }, { 52875, 10, -4 } }, z { { 13071, 10, -4 }, { 23284, 10, -4 }, { 1905, 10, -4 }, { -21874, 10, -4 }, { 13877, 10, -4 }, { -16512, 10, -4 }, { 4041, 10, -4 }, { 828, 10, -4 }, { -29453, 10, -4 }, { -37936, 10, -4 }, { -28391, 10, -4 }, { -33126, 10, -4 }, { -27382, 10, -4 }, { 336, 10, -4 }, { -13847, 10, -4 }, { 1955, 10, -4 }, { 601, 10, -4 }, { -1351, 10, -4 }, { 4513, 10, -4 }, { 10457, 10, -4 }, { -12, 10, -2 }, { -4912, 10, -4 }, { 1585, 10, -3 }, { -4449, 10, -4 }, { 13973, 10, -4 }, { -4786, 10, -4 }, { -6632, 10, -4 }, { 18224, 10, -4 }, { -2076, 10, -4 }, { 926, 10, -3 }, { 49, 10, -2 }, { 26393, 10, -4 }, { 11804, 10, -4 }, { 8246, 10, -4 }, { 29741, 10, -4 }, { 20666, 10, -4 }, { -34429, 10, -4 }, { -48499, 10, -4 }, { -37073, 10, -4 }, { -19911, 10, -4 }, { -37544, 10, -4 }, { -25297, 10, -4 }, { -41259, 10, -4 }, { -32812, 10, -4 }, { -16923, 10, -4 }, { -9216, 10, -4 }, { 6762, 10, -4 }, { -445, 10, -4 }, { -6292, 10, -4 }, { 22956, 10, -4 }, { -13345, 10, -4 }, { -6245, 10, -4 }, { -9413, 10, -4 }, { 27119, 10, -4 }, { -9126, 10, -4 }, { -4808, 10, -4 }, { 33531, 10, -4 }, { 1175, 10, -4 }, { 39409, 10, -4 }, { 23269, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E911500000001" }, { 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 { 1105413, 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 { 45704, 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 { "11434127 23 17487891208214117144", "11578080 2 17902483190400828693", "11763715 3 18269002053454701938", "12128747 34 17559120857105996966", "12156800 1 17916047739886266440", "12166972 35 18115015445932668839", "12422481 6 17753339660662397956", "12608794 3 17400623940727105866", "12788726 201 18125751047707080967", "13009979 54 18335990868739642451", "133893 2 17314248815208613828", "13965767 371 17469613905638627632", "14068700 675 18336255855500414502", "14142880 1 18116989992822079075", "14415360 78 17403168206159139222", "14747281 78 15981755947732350936", "14784336 7 17904212768871698524", "14856354 85 18272933855976413114", "15274700 34 17824851965827409185", "15297060 5 17263888734525685436", "15324884 4 17396157746185609239", "15876981 60 18341890818090324057", "17980427 26 16975883663926318253", "18365409 1 18268419162959740045", "19315092 285 18118405274403120012", "21033648 29 17982460286602978537", "21133410 90 18269253799322320461", "2132832 1 18261956352915889975", "22956985 138 17549243179433436435", "23419403 2 17472368552071347487", "27425 322 17198828424129228249", "3493558 16 18118683451493800264", "376196 1 15512190691060244564", "469060 322 17822282457900632322", "497634 4 18409440372169361642", "550186 7 17703794678444877044", "581034 39 18195544614090671958", "5951187 136 15544886838023631408", "86090 222 14362695135800592564" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69236, 10, -2 }, { 95, 10, -1 }, { 552, 10, -2 }, { 346, 10, -2 }, { 112, 10, -1 }, { 237, 10, -2 }, { -256, 10, -2 }, { -808, 10, -2 }, { 448, 10, -2 }, { -596, 10, -2 }, { 88, 10, -2 }, { 312, 10, -2 }, { 395, 10, -2 }, { -482, 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 { 1524856, 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 { 3719, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 12, 18, 30, 40, 23, 2, 29, 39, 20, 13, 22, 32, 34, 17, 7, 16, 28, 15, 14, 11, 35, 6, 38, 37, 8, 5, 25, 36, 24, 19, 26, 27, 31, 3, 9, 10, 33, 21 } } } } }, 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 { "46", "1 -0.34", "14 0.42", "15 0.57", "16 0.3", "17 0.12", "18 0.18", "19 0.09", "2 -0.34", "20 0.54", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 1.16", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.57", "46 0.37", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "60 0.15", "7 -0.48", "8 -0.63", "9 0.3" } }, { 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 { 84, 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 { "9", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "5 9 10 11 12 13 rings", "6 17 18 21 22 26 27 rings", "6 19 23 24 28 29 30 rings", "6 25 31 32 34 35 36 rings", "6 7 8 14 16 17 18 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }