@MOLECULE DB02051 81 84 1 SMALL USER_CHARGES @ATOM 1 S1 -2.0226 -2.6009 2.3070 S 1 noname 0.0460 2 O1 -1.1840 -3.9508 2.2559 O.2 1 noname -0.1561 3 O2 -1.6695 -1.7093 1.0388 O.2 1 noname -0.1561 4 O3 -1.6385 -1.7521 3.7170 O.3 1 noname -0.0969 5 C1 -3.7809 -2.9862 2.2988 C.3 1 noname 0.0848 6 C2 -2.5541 -2.0258 4.6705 C.2 1 noname 0.0456 7 C3 -4.1155 -3.8152 1.0571 C.3 1 noname -0.0119 8 C4 -2.3566 -3.0941 5.5375 C.2 1 noname 0.0192 9 C5 -3.6944 -1.2392 4.7853 C.2 1 noname 0.0192 10 C6 -5.6100 -4.1427 1.0502 C.3 1 noname 0.0542 11 C7 -3.2994 -3.3759 6.5193 C.2 1 noname 0.0424 12 C8 -4.6371 -1.5209 5.7671 C.2 1 noname 0.0424 13 N1 -5.9108 -4.8877 -0.0657 N.2 1 noname -0.2200 14 C9 -5.9631 -4.9410 2.3067 C.3 1 noname -0.0264 15 C10 -4.4396 -2.5893 6.6341 C.2 1 noname 0.0376 16 C11 -6.7532 -4.4497 -0.9166 C.2 1 noname 0.0313 17 C12 -7.4576 -5.2684 2.2998 C.3 1 noname -0.0258 18 N2 -5.3247 -2.8538 7.5559 N.2 1 noname -0.0165 19 O4 -7.3366 -3.2810 -0.7264 O.3 1 noname -0.2586 20 C13 -7.0660 -5.2246 -2.0771 C.3 1 noname 0.1225 21 C14 -7.7946 -6.0302 3.4989 C.2 1 noname -0.0549 22 O5 -5.4769 -3.9499 7.9199 O.2 1 noname -0.1449 23 O6 -6.0175 -1.9199 8.0541 O.3 1 noname -0.1449 24 N3 -8.4091 -5.5188 -2.0834 N.2 1 noname -0.1749 25 C15 -6.7129 -4.4263 -3.3337 C.3 1 noname 0.0027 26 C16 -9.1039 -6.4440 3.7143 C.2 1 noname -0.0572 27 C17 -6.8060 -6.3415 4.4250 C.2 1 noname -0.0572 28 C18 -8.8313 -6.5825 -1.5213 C.2 1 noname 0.0348 29 C19 -7.0322 -5.2174 -4.5185 C.2 1 noname -0.0538 30 C20 -9.4247 -7.1692 4.8559 C.2 1 noname -0.0605 31 C21 -7.1267 -7.0668 5.5667 C.2 1 noname -0.0605 32 O7 -10.1207 -6.8650 -1.5273 O.3 1 noname -0.2128 33 O8 -7.9790 -7.4012 -0.9333 O.3 1 noname -0.2266 34 C22 -6.7965 -4.6972 -5.7858 C.2 1 noname -0.0565 35 C23 -7.5720 -6.4907 -4.3793 C.2 1 noname -0.0565 36 C24 -8.4361 -7.4806 5.7821 C.2 1 noname -0.0616 37 C25 -10.3399 -8.0906 -0.8444 C.3 1 noname 0.0822 38 C26 -7.1006 -5.4504 -6.9138 C.2 1 noname -0.0604 39 C27 -7.8760 -7.2439 -5.5073 C.2 1 noname -0.0604 40 C28 -11.7661 -8.4031 -0.8510 C.2 1 noname -0.0434 41 C29 -7.6403 -6.7237 -6.7746 C.2 1 noname -0.0616 42 C30 -12.4538 -8.5370 0.3494 C.2 1 noname -0.0497 43 C31 -12.4361 -8.5666 -2.0579 C.2 1 noname -0.0497 44 C32 -13.8116 -8.8345 0.3431 C.2 1 noname -0.0585 45 C33 -13.7938 -8.8642 -2.0642 C.2 1 noname -0.0585 46 C34 -14.4816 -8.9981 -0.8637 C.2 1 noname -0.0611 47 H1 -4.0104 -3.6539 3.1292 H 1 noname 0.0488 48 H2 -4.3532 -2.0686 2.1631 H 1 noname 0.0488 49 H3 -3.9291 -3.1773 0.1932 H 1 noname 0.0302 50 H4 -3.5863 -4.7626 1.1593 H 1 noname 0.0302 51 H5 -1.4624 -3.7109 5.4475 H 1 noname 0.0651 52 H6 -3.8492 -0.4014 4.1054 H 1 noname 0.0651 53 H7 -6.2269 -3.2506 0.9418 H 1 noname 0.0552 54 H8 -3.1445 -4.2136 7.1992 H 1 noname 0.0648 55 H9 -5.5313 -0.9041 5.8571 H 1 noname 0.0648 56 H10 -5.4326 -5.8905 2.2357 H 1 noname 0.0291 57 H11 -5.7894 -4.2819 3.1574 H 1 noname 0.0291 58 H12 -8.0013 -4.3271 2.3800 H 1 noname 0.0316 59 H13 -7.6445 -5.9357 1.4584 H 1 noname 0.0316 60 H14 -7.4198 -3.1144 0.2153 H 1 noname 0.2196 61 H15 -6.5571 -6.1854 -2.0002 H 1 noname 0.0646 62 H16 -7.3702 -3.5574 -3.3673 H 1 noname 0.0343 63 H17 -5.6313 -4.2922 -3.3454 H 1 noname 0.0343 64 H18 -9.8791 -6.1998 2.9880 H 1 noname 0.0625 65 H19 -5.7792 -6.0170 4.2561 H 1 noname 0.0625 66 H20 -10.4514 -7.4937 5.0248 H 1 noname 0.0622 67 H21 -6.3515 -7.3109 6.2929 H 1 noname 0.0622 68 H22 -8.0631 -7.3204 0.0196 H 1 noname 0.2220 69 H23 -6.3733 -3.6987 -5.8950 H 1 noname 0.0625 70 H24 -7.7568 -6.8986 -3.3855 H 1 noname 0.0625 71 H25 -8.6876 -8.0493 6.6773 H 1 noname 0.0622 72 H26 -9.8374 -8.8609 -1.4294 H 1 noname 0.0624 73 H27 -10.0514 -7.9187 0.1926 H 1 noname 0.0624 74 H28 -6.9157 -5.0424 -7.9076 H 1 noname 0.0622 75 H29 -8.2993 -8.2424 -5.3981 H 1 noname 0.0622 76 H30 -7.8787 -7.3143 -7.6591 H 1 noname 0.0622 77 H31 -11.9284 -8.4087 1.2958 H 1 noname 0.0626 78 H32 -11.8968 -8.4616 -2.9992 H 1 noname 0.0626 79 H33 -14.3509 -8.9395 1.2845 H 1 noname 0.0622 80 H34 -14.3193 -8.9924 -3.0106 H 1 noname 0.0622 81 H35 -15.5463 -9.2314 -0.8687 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 10 14 1 14 11 15 2 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 20 24 1 25 20 25 1 26 21 26 2 27 21 27 1 28 24 28 2 29 25 29 1 30 26 30 1 31 27 31 2 32 28 32 1 33 28 33 1 34 29 34 2 35 29 35 1 36 30 36 2 37 31 36 1 38 32 37 1 39 34 38 1 40 35 39 2 41 37 40 1 42 38 41 2 43 39 41 1 44 40 42 2 45 40 43 1 46 42 44 1 47 43 45 2 48 44 46 2 49 45 46 1 50 5 47 1 51 5 48 1 52 7 49 1 53 7 50 1 54 8 51 1 55 9 52 1 56 10 53 1 57 11 54 1 58 12 55 1 59 14 56 1 60 14 57 1 61 17 58 1 62 17 59 1 63 19 60 1 64 20 61 1 65 25 62 1 66 25 63 1 67 26 64 1 68 27 65 1 69 30 66 1 70 31 67 1 71 33 68 1 72 34 69 1 73 35 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 38 74 1 78 39 75 1 79 41 76 1 80 42 77 1 81 43 78 1 82 44 79 1 83 45 80 1 84 46 81 1 @SUBSTRUCTURE 1 noname 1