@MOLECULE 101306705 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.0030 2.3930 -0.9095 O.3 1 noname -0.2030 2 O2 0.6518 -3.7955 -2.0647 O.3 1 noname -0.2812 3 O3 -2.8337 -0.7772 -0.6595 O.3 1 noname -0.2755 4 O4 -2.1428 1.7004 -0.1231 O.2 1 noname -0.2553 5 C1 1.3341 2.1207 -0.3976 C.3 1 noname 0.0720 6 C2 1.9151 0.7754 -0.9049 C.3 1 noname 0.0006 7 C3 0.8442 -0.2571 -1.0760 C.2 1 noname 0.0144 8 C4 1.2724 -1.5521 -1.4862 C.2 1 noname -0.0189 9 C5 2.2836 3.2460 -0.8398 C.3 1 noname -0.0223 10 C6 -0.5527 0.0199 -0.8604 C.2 1 noname 0.0105 11 C7 2.6827 -1.8318 -1.7401 C.3 1 noname 0.0175 12 C8 3.0021 -1.5494 -3.2095 C.3 1 noname -0.0494 13 C9 -1.0159 1.4139 -0.5819 C.2 1 noname 0.0966 14 C10 1.7833 4.5821 -0.2872 C.3 1 noname -0.0326 15 C11 0.2827 -2.5678 -1.6417 C.2 1 noname 0.0257 16 C12 -1.5370 -1.0157 -0.9497 C.2 1 noname 0.0493 17 C13 -1.0961 -2.3059 -1.3562 C.2 1 noname 0.0098 18 C14 4.4800 -1.8426 -3.4756 C.3 1 noname -0.0558 19 C15 2.6666 5.6288 -0.6985 C.2 1 noname -0.0897 20 C16 4.7994 -1.5602 -4.9450 C.3 1 noname -0.0654 21 C17 2.4263 6.8844 -0.3314 C.2 1 noname -0.0906 22 C18 3.3095 7.9311 -0.7428 C.3 1 noname -0.0470 23 H1 1.3033 2.0949 0.6945 H 1 noname 0.0613 24 H2 2.6606 0.4119 -0.1977 H 1 noname 0.0343 25 H3 2.4143 0.8828 -1.8679 H 1 noname 0.0343 26 H4 2.3117 3.2908 -1.9285 H 1 noname 0.0296 27 H5 3.2852 3.0472 -0.4584 H 1 noname 0.0296 28 H6 2.8913 -2.8782 -1.5176 H 1 noname 0.0317 29 H7 3.2994 -1.1954 -1.1055 H 1 noname 0.0317 30 H8 2.3855 -2.1858 -3.8442 H 1 noname 0.0270 31 H9 2.7935 -0.5030 -3.4321 H 1 noname 0.0270 32 H10 0.7818 4.7809 -0.6686 H 1 noname 0.0310 33 H11 1.7552 4.5373 0.8015 H 1 noname 0.0310 34 H12 -1.7766 -3.0604 -1.4463 H 1 noname 0.0677 35 H13 4.6887 -2.8890 -3.2531 H 1 noname 0.0264 36 H14 5.0967 -1.2062 -2.8409 H 1 noname 0.0264 37 H15 3.4569 5.4189 -1.2566 H 1 noname 0.0572 38 H16 5.8523 -1.7690 -5.1346 H 1 noname 0.0230 39 H17 4.1828 -2.1966 -5.5797 H 1 noname 0.0230 40 H18 4.5908 -0.5137 -5.1676 H 1 noname 0.0230 41 H19 -0.1379 -4.3734 -2.1191 H 1 noname 0.2182 42 H20 -3.3516 -1.6007 -0.7774 H 1 noname 0.2182 43 H21 1.6360 7.0943 0.2267 H 1 noname 0.0569 44 H22 2.7568 8.6618 -1.3332 H 1 noname 0.0273 45 H23 3.7302 8.4182 0.1369 H 1 noname 0.0273 46 H24 4.1148 7.5111 -1.3455 H 1 noname 0.0273 @BOND 1 1 5 1 2 1 13 1 3 2 15 1 4 2 41 1 5 3 16 1 6 3 42 1 7 4 13 2 8 5 6 1 9 5 9 1 10 5 23 1 11 6 7 1 12 6 24 1 13 6 25 1 14 7 8 2 15 7 10 1 16 8 11 1 17 8 15 1 18 9 14 1 19 9 26 1 20 9 27 1 21 10 13 1 22 10 16 2 23 11 12 1 24 11 28 1 25 11 29 1 26 12 18 1 27 12 30 1 28 12 31 1 29 14 19 1 30 14 32 1 31 14 33 1 32 15 17 2 33 16 17 1 34 17 34 1 35 18 20 1 36 18 35 1 37 18 36 1 38 19 21 2 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 22 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @SUBSTRUCTURE 1 noname 1