@MOLECULE 71587172 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2907 3.5457 -0.2678 O.2 1 noname -0.2961 2 O2 0.7141 3.9381 -1.6562 O.3 1 noname -0.2138 3 O3 1.4682 5.3597 -0.0804 O.2 1 noname -0.2494 4 O4 -3.2179 6.6901 3.8912 O.3 1 noname -0.2189 5 O5 -1.0502 7.0906 3.4297 O.2 1 noname -0.2559 6 N1 -1.1998 3.4175 0.5350 N.3 1 noname -0.0713 7 C1 1.4588 -3.5053 0.9768 C.3 1 noname -0.0533 8 C2 1.3926 -5.0259 0.8208 C.3 1 noname -0.0533 9 C3 0.1375 -2.8872 0.5155 C.3 1 noname -0.0533 10 C4 2.7140 -5.6439 1.2821 C.3 1 noname -0.0533 11 C5 0.2037 -1.3667 0.6715 C.3 1 noname -0.0533 12 C6 2.6477 -7.1645 1.1261 C.3 1 noname -0.0533 13 C7 -1.1177 -0.7486 0.2102 C.3 1 noname -0.0528 14 C8 3.9691 -7.7826 1.5875 C.3 1 noname -0.0533 15 C9 -1.0514 0.7720 0.3662 C.3 1 noname -0.0450 16 C10 3.9029 -9.3032 1.4315 C.3 1 noname -0.0535 17 C11 -2.3728 1.3901 -0.0951 C.3 1 noname 0.0212 18 C12 5.2243 -9.9212 1.8928 C.3 1 noname -0.0561 19 C13 -2.3096 2.8411 0.0537 C.2 1 noname 0.0407 20 C14 -0.8479 4.7203 0.1262 C.3 1 noname 0.1004 21 C15 5.1580 -11.4418 1.7368 C.3 1 noname -0.0654 22 C16 -0.7959 5.5985 1.2914 C.3 1 noname -0.0184 23 C17 -2.1675 5.6294 1.9685 C.3 1 noname 0.0355 24 C18 0.5238 4.6894 -0.5508 C.2 1 noname 0.1440 25 C19 -2.1155 6.5076 3.1336 C.2 1 noname 0.1348 26 H1 1.6314 -3.2546 2.0235 H 1 noname 0.0266 27 H2 2.2749 -3.1130 0.3700 H 1 noname 0.0266 28 H3 0.5765 -5.4182 1.4277 H 1 noname 0.0266 29 H4 1.2200 -5.2766 -0.2258 H 1 noname 0.0266 30 H5 -0.6786 -3.2795 1.1224 H 1 noname 0.0266 31 H6 -0.0351 -3.1379 -0.5311 H 1 noname 0.0266 32 H7 2.8865 -5.3933 2.3288 H 1 noname 0.0266 33 H8 3.5300 -5.2517 0.6753 H 1 noname 0.0266 34 H9 0.3763 -1.1160 1.7182 H 1 noname 0.0266 35 H10 1.0198 -0.9744 0.0646 H 1 noname 0.0266 36 H11 1.8317 -7.5568 1.7330 H 1 noname 0.0266 37 H12 2.4752 -7.4152 0.0795 H 1 noname 0.0266 38 H13 -1.9337 -1.1409 0.8171 H 1 noname 0.0267 39 H14 -1.2902 -0.9993 -0.8365 H 1 noname 0.0267 40 H15 4.1417 -7.5319 2.6341 H 1 noname 0.0266 41 H16 4.7852 -7.3903 0.9806 H 1 noname 0.0266 42 H17 -0.8789 1.0227 1.4128 H 1 noname 0.0271 43 H18 -0.2354 1.1643 -0.2407 H 1 noname 0.0271 44 H19 3.0868 -9.6955 2.0383 H 1 noname 0.0266 45 H20 3.7303 -9.5539 0.3848 H 1 noname 0.0266 46 H21 -3.1889 0.9978 0.5117 H 1 noname 0.0361 47 H22 -2.5454 1.1394 -1.1418 H 1 noname 0.0361 48 H23 5.3968 -9.6706 2.9394 H 1 noname 0.0264 49 H24 6.0403 -9.5290 1.2859 H 1 noname 0.0264 50 H25 -1.5920 5.0937 -0.5773 H 1 noname 0.0578 51 H26 6.0994 -11.8821 2.0654 H 1 noname 0.0230 52 H27 4.3420 -11.8341 2.3437 H 1 noname 0.0230 53 H28 4.9854 -11.6925 0.6901 H 1 noname 0.0230 54 H29 -0.6384 2.9385 1.1646 H 1 noname 0.1318 55 H30 -0.5239 6.6056 0.9754 H 1 noname 0.0293 56 H31 -0.0518 5.2250 1.9949 H 1 noname 0.0293 57 H32 -2.9117 6.0029 1.2649 H 1 noname 0.0373 58 H33 -2.4395 4.6223 2.2844 H 1 noname 0.0373 59 H34 1.5968 3.5553 -1.8425 H 1 noname 0.2213 60 H35 -3.3538 7.5386 4.3623 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 24 1 3 2 59 1 4 3 24 2 5 4 25 1 6 4 60 1 7 5 25 2 8 6 19 1 9 20 6 1 10 6 54 1 11 7 8 1 12 7 9 1 13 7 26 1 14 7 27 1 15 8 10 1 16 8 28 1 17 8 29 1 18 9 11 1 19 9 30 1 20 9 31 1 21 10 12 1 22 10 32 1 23 10 33 1 24 11 13 1 25 11 34 1 26 11 35 1 27 12 14 1 28 12 36 1 29 12 37 1 30 13 15 1 31 13 38 1 32 13 39 1 33 14 16 1 34 14 40 1 35 14 41 1 36 15 17 1 37 15 42 1 38 15 43 1 39 16 18 1 40 16 44 1 41 16 45 1 42 17 19 1 43 17 46 1 44 17 47 1 45 18 21 1 46 18 48 1 47 18 49 1 48 20 22 1 49 20 24 1 50 20 50 1 51 21 51 1 52 21 52 1 53 21 53 1 54 22 23 1 55 22 55 1 56 22 56 1 57 23 25 1 58 23 57 1 59 23 58 1 @SUBSTRUCTURE 1 noname 1