@MOLECULE 77014432 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.3995 0.2607 1.0584 O.2 1 noname -0.2956 2 O2 5.5288 -3.2378 1.3137 O.3 1 noname -0.2170 3 O3 5.3986 -2.5157 -0.7487 O.2 1 noname -0.2535 4 O4 0.7479 -3.6303 -2.2179 O.3 1 noname -0.3957 5 N1 2.5217 -1.5900 0.3730 N.3 1 noname -0.0789 6 C1 4.8305 -0.1398 1.8469 C.3 1 noname -0.0096 7 C2 5.9308 -0.7846 0.8768 C.3 1 noname 0.0592 8 C3 3.7559 0.4517 0.8491 C.3 1 noname 0.0388 9 C4 5.9595 0.2110 -0.3274 C.3 1 noname -0.0372 10 C5 4.4781 0.5259 -0.5450 C.3 1 noname -0.0405 11 C6 5.3957 1.0698 2.6928 C.3 1 noname -0.0581 12 C7 4.2141 -1.1126 2.9462 C.3 1 noname -0.0581 13 C8 7.3564 -0.8827 1.5120 C.3 1 noname -0.0497 14 C9 2.4849 -0.2975 0.7711 C.2 1 noname 0.0392 15 C10 5.5846 -2.1910 0.4340 C.2 1 noname 0.1382 16 C11 1.4488 -2.3331 -0.1624 C.3 1 noname 0.0159 17 C12 1.8280 -2.9102 -1.5727 C.3 1 noname 0.0885 18 C13 2.1201 -1.8120 -2.6266 C.3 1 noname -0.8898 19 C14 0.3408 -4.8500 -1.6172 C.3 1 noname 0.0334 20 H1 3.4928 1.4885 1.1195 H 1 noname 0.0403 21 H2 6.4262 -0.2026 -1.2269 H 1 noname 0.0278 22 H3 6.5188 1.1290 -0.0978 H 1 noname 0.0278 23 H4 4.1213 -0.2708 -1.1945 H 1 noname 0.0275 24 H5 4.3127 1.4799 -1.0731 H 1 noname 0.0275 25 H6 3.5141 -0.5739 3.5918 H 1 noname 0.0236 26 H7 3.6952 -1.9865 2.5298 H 1 noname 0.0236 27 H8 4.9868 -1.4850 3.6147 H 1 noname 0.0236 28 H9 4.6088 1.5767 3.2561 H 1 noname 0.0236 29 H10 5.8546 1.8258 2.0625 H 1 noname 0.0236 30 H11 6.1643 0.7422 3.3997 H 1 noname 0.0236 31 H12 8.0636 -1.4306 0.8744 H 1 noname 0.0241 32 H13 7.3147 -1.4090 2.4703 H 1 noname 0.0241 33 H14 7.7733 0.1134 1.7247 H 1 noname 0.0241 34 H15 3.3932 -2.0217 0.3911 H 1 noname 0.1309 35 H16 0.5331 -1.7496 -0.2600 H 1 noname 0.0438 36 H17 1.2630 -3.1462 0.5367 H 1 noname 0.0438 37 H18 2.7410 -3.5270 -1.5074 H 1 noname 0.0424 38 H19 3.1506 -1.4445 -2.6054 H 1 noname -0.0175 39 H20 1.4338 -0.9777 -2.4818 H 1 noname -0.0175 40 H21 -0.4724 -5.2868 -2.1968 H 1 noname 0.0528 41 H22 -0.0004 -4.6578 -0.6000 H 1 noname 0.0528 42 H23 1.1826 -5.5420 -1.5934 H 1 noname 0.0528 43 H24 5.2067 -4.1204 1.0051 H 1 noname 0.2213 @BOND 1 1 14 2 2 2 15 1 3 2 43 1 4 3 15 2 5 4 17 1 6 4 19 1 7 5 14 1 8 5 16 1 9 5 34 1 10 6 7 1 11 6 8 1 12 6 11 1 13 6 12 1 14 7 9 1 15 7 13 1 16 7 15 1 17 8 10 1 18 8 14 1 19 8 20 1 20 9 10 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 28 1 26 11 29 1 27 11 30 1 28 12 25 1 29 12 26 1 30 12 27 1 31 13 31 1 32 13 32 1 33 13 33 1 34 16 17 1 35 16 35 1 36 16 36 1 37 17 18 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 @SUBSTRUCTURE 1 noname 1