@MOLECULE DB00790 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3159 0.1234 -1.0001 O.2 1 noname -0.2493 2 C1 0.9004 0.1845 -0.7184 C.2 1 noname 0.1441 3 O2 1.7926 -0.5501 -1.4160 O.3 1 noname -0.2138 4 C2 1.3798 1.0956 0.4215 C.3 1 noname 0.1034 5 N1 2.0610 0.3432 1.4809 N.3 1 noname -0.0531 6 C3 2.4173 2.0921 -0.1059 C.3 1 noname -0.0231 7 C4 2.1018 -0.9759 1.7130 C.2 1 noname 0.0551 8 C5 2.6928 1.4655 2.2224 C.3 1 noname 0.0209 9 C6 3.2647 2.4277 1.1277 C.3 1 noname -0.0232 10 O3 1.1357 -1.6983 1.3854 O.2 1 noname -0.2883 11 C7 3.2746 -1.5694 2.3485 C.3 1 noname 0.0794 12 C8 3.6854 0.9982 3.3459 C.3 1 noname -0.0367 13 C9 4.7935 2.2109 0.8919 C.3 1 noname -0.0488 14 N2 3.8643 -2.5627 1.4523 N.3 1 noname -0.2949 15 C10 4.3026 -0.4755 2.6445 C.3 1 noname -0.0412 16 C11 4.9045 1.9526 3.5632 C.3 1 noname -0.0518 17 C12 5.6066 2.3374 2.2255 C.3 1 noname -0.0529 18 C13 5.0387 -3.1570 2.0887 C.3 1 noname 0.0945 19 C14 5.6275 -4.1489 1.1938 C.2 1 noname 0.1489 20 C15 4.6227 -3.8333 3.3966 C.3 1 noname -0.0284 21 O4 6.8054 -4.0127 0.7982 O.2 1 noname -0.2478 22 O5 4.8999 -5.2132 0.7935 O.3 1 noname -0.2024 23 C16 5.8517 -4.4552 4.0625 C.3 1 noname -0.0541 24 C17 5.4726 -6.1780 -0.0770 C.3 1 noname 0.0536 25 C18 5.4357 -5.1315 5.3704 C.3 1 noname -0.0653 26 C19 4.4445 -7.2718 -0.3730 C.3 1 noname -0.0409 27 H1 2.3652 -1.0216 -0.8065 H 1 noname 0.2213 28 H2 0.4988 1.5699 0.8538 H 1 noname 0.0580 29 H3 3.0539 1.5682 -0.8189 H 1 noname 0.0291 30 H4 1.8903 2.9971 -0.4083 H 1 noname 0.0291 31 H5 1.9290 1.9793 2.8061 H 1 noname 0.0475 32 H6 3.1885 3.4833 1.3888 H 1 noname 0.0319 33 H7 2.9482 -2.0787 3.2553 H 1 noname 0.0559 34 H8 3.1178 1.0293 4.2760 H 1 noname 0.0283 35 H9 4.1078 0.0561 2.9965 H 1 noname 0.0283 36 H10 4.9077 1.1793 0.5589 H 1 noname 0.0270 37 H11 5.1229 3.0297 0.2522 H 1 noname 0.0270 38 H12 3.5144 -2.8014 0.5354 H 1 noname 0.1237 39 H13 4.4106 -0.3607 3.7230 H 1 noname 0.0251 40 H14 5.2634 -0.7528 2.2107 H 1 noname 0.0251 41 H15 3.9663 0.4661 2.2107 H 1 noname 0.0251 42 H16 4.4968 2.8791 3.9675 H 1 noname 0.0267 43 H17 5.6372 1.3840 4.1359 H 1 noname 0.0267 44 H18 6.4229 1.6220 2.1257 H 1 noname 0.0267 45 H19 5.8230 3.4013 2.3227 H 1 noname 0.0267 46 H20 5.7737 -2.3689 2.2527 H 1 noname 0.0574 47 H21 4.2704 -3.0440 4.0607 H 1 noname 0.0288 48 H22 3.9599 -4.6560 3.1284 H 1 noname 0.0288 49 H23 6.2039 -5.2444 3.3984 H 1 noname 0.0264 50 H24 6.5145 -3.6324 4.3307 H 1 noname 0.0264 51 H25 5.6769 -5.6462 -1.0063 H 1 noname 0.0570 52 H26 6.2912 -6.6272 0.4852 H 1 noname 0.0570 53 H27 5.4746 -6.2139 5.2481 H 1 noname 0.0230 54 H28 6.1162 -4.8312 6.1672 H 1 noname 0.0230 55 H29 4.4199 -4.8312 5.6276 H 1 noname 0.0230 56 H30 4.0643 -7.6765 0.5650 H 1 noname 0.0254 57 H31 3.6200 -6.8497 -0.9474 H 1 noname 0.0254 58 H32 4.9170 -8.0686 -0.9474 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 8 5 1 8 9 6 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 9 1 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 1 18 18 14 1 19 16 17 1 20 18 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 3 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 20 47 1 49 20 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1