@MOLECULE 76955989 83 88 1 SMALL USER_CHARGES @ATOM 1 S1 1.2435 -0.6402 6.2814 S 1 noname -0.0654 2 O1 3.8214 0.0525 -3.6915 O.3 1 noname -0.3693 3 O2 0.0092 -0.5872 7.2822 O.2 1 noname -0.1944 4 O3 2.5279 -1.1743 7.0517 O.2 1 noname -0.1944 5 N1 0.8750 -1.7049 4.9660 N.3 1 noname 0.0020 6 N2 6.8309 0.0229 -5.7485 N.3 1 noname -0.3108 7 C1 1.0413 -0.3292 0.9569 C.3 1 noname -0.0286 8 C2 -0.4394 -0.7083 1.3745 C.3 1 noname -0.0262 9 C3 1.0679 1.1099 0.3598 C.3 1 noname -0.0311 10 C4 -0.9044 0.3902 2.4506 C.3 1 noname -0.0342 11 C5 2.4283 1.2029 -0.3684 C.3 1 noname -0.0168 12 C6 1.8786 -1.1518 -0.0475 C.3 1 noname -0.0278 13 C7 0.7675 2.1710 1.4567 C.3 1 noname -0.0493 14 C8 -0.6237 1.8866 2.0825 C.3 1 noname -0.0495 15 C9 2.8531 -0.1890 -0.4963 C.2 1 noname -0.0686 16 C10 -0.4856 -2.1878 1.8762 C.3 1 noname -0.0458 17 C11 -0.2726 0.1413 3.8498 C.3 1 noname -0.0330 18 C12 2.2699 1.9092 -1.7420 C.3 1 noname -0.0436 19 C13 4.4987 1.0292 -2.8797 C.3 1 noname 0.0766 20 C14 -1.4416 -0.7966 0.1801 C.3 1 noname -0.0591 21 C15 -0.8569 -2.4068 3.3615 C.3 1 noname -0.0359 22 C16 -0.4010 -1.3146 4.3653 C.3 1 noname 0.0247 23 C17 3.6162 2.2209 -2.4227 C.3 1 noname -0.0226 24 C18 4.0244 -0.6115 -1.0073 C.2 1 noname -0.0697 25 C19 5.6545 1.5620 -3.8325 C.3 1 noname 0.0033 26 C20 5.0271 0.2649 -1.5900 C.3 1 noname -0.0023 27 C21 6.1410 0.2279 -4.4435 C.3 1 noname 0.0385 28 C22 4.8108 -0.5796 -4.5268 C.3 1 noname 0.0743 29 C23 5.1933 -2.0584 -4.2973 C.3 1 noname -0.0214 30 C24 4.3005 -2.0143 -0.9748 C.3 1 noname -0.0435 31 C25 5.3025 2.5676 -4.9636 C.3 1 noname -0.0582 32 C26 6.3800 -2.5506 -5.2095 C.3 1 noname -0.0291 33 C27 7.0981 -1.4225 -6.0679 C.3 1 noname -0.0018 34 C28 7.4175 -3.2753 -4.3497 C.3 1 noname -0.0612 35 C29 1.5700 1.0110 5.6434 C.3 1 noname 0.0602 36 H1 1.6618 -0.3553 1.8651 H 1 noname 0.0314 37 H2 0.2616 1.2060 -0.3789 H 1 noname 0.0312 38 H3 -1.9841 0.3290 2.6148 H 1 noname 0.0309 39 H4 3.1633 1.7417 0.2492 H 1 noname 0.0351 40 H5 1.2497 -1.4502 -0.8863 H 1 noname 0.0316 41 H6 2.3206 -2.0651 0.3507 H 1 noname 0.0316 42 H7 0.7688 3.1654 1.0104 H 1 noname 0.0270 43 H8 1.5439 2.0900 2.2175 H 1 noname 0.0270 44 H9 -1.4041 2.2487 1.4131 H 1 noname 0.0270 45 H10 -0.7446 2.5010 2.9747 H 1 noname 0.0270 46 H11 -1.1605 -2.7649 1.2440 H 1 noname 0.0273 47 H12 0.5187 -2.5784 1.7125 H 1 noname 0.0273 48 H13 -0.7154 0.8240 4.5750 H 1 noname 0.0286 49 H14 0.7955 0.3257 3.7340 H 1 noname 0.0286 50 H15 1.6641 1.2884 -2.4021 H 1 noname 0.0274 51 H16 1.7930 2.8695 -1.5458 H 1 noname 0.0274 52 H17 -2.4307 -1.0606 0.5545 H 1 noname 0.0236 53 H18 -1.4901 0.1678 -0.3256 H 1 noname 0.0236 54 H19 -1.1037 -1.5586 -0.5223 H 1 noname 0.0236 55 H20 -1.9334 -2.5542 3.4490 H 1 noname 0.0283 56 H21 -0.4480 -3.3647 3.6829 H 1 noname 0.0283 57 H22 -1.1490 -1.2972 5.1551 H 1 noname 0.0478 58 H23 3.4508 2.8940 -3.2639 H 1 noname 0.0296 59 H24 4.2110 2.8170 -1.7307 H 1 noname 0.0296 60 H25 6.4410 2.0244 -3.2224 H 1 noname 0.0346 61 H26 5.3521 0.9912 -0.8450 H 1 noname 0.0342 62 H27 5.8560 -0.3715 -1.8998 H 1 noname 0.0342 63 H28 6.8594 -0.1189 -3.6847 H 1 noname 0.0495 64 H29 4.3853 -0.5583 -5.5268 H 1 noname 0.0620 65 H30 1.6145 -1.6465 4.2630 H 1 noname 0.1442 66 H31 4.3205 -2.6896 -4.4645 H 1 noname 0.0297 67 H32 5.5475 -2.1279 -3.2688 H 1 noname 0.0297 68 H33 3.5352 -2.5483 -1.5380 H 1 noname 0.0276 69 H34 4.2993 -2.3610 0.0586 H 1 noname 0.0276 70 H35 5.2773 -2.2027 -1.4202 H 1 noname 0.0276 71 H36 6.2067 2.8251 -5.5151 H 1 noname 0.0235 72 H37 4.5802 2.1133 -5.6418 H 1 noname 0.0235 73 H38 4.8737 3.4697 -4.5272 H 1 noname 0.0235 74 H39 7.7116 0.5414 -5.7534 H 1 noname 0.1226 75 H40 5.9935 -3.2699 -5.9317 H 1 noname 0.0314 76 H41 6.9149 -1.6004 -7.1276 H 1 noname 0.0430 77 H42 8.1685 -1.5901 -5.9476 H 1 noname 0.0430 78 H43 8.2385 -3.6158 -4.9808 H 1 noname 0.0234 79 H44 6.9521 -4.1333 -3.8647 H 1 noname 0.0234 80 H45 7.8012 -2.5930 -3.5912 H 1 noname 0.0234 81 H46 0.6253 1.5182 5.4475 H 1 noname 0.0440 82 H47 2.1412 0.9366 4.7181 H 1 noname 0.0440 83 H48 2.1412 1.5781 6.3784 H 1 noname 0.0440 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 35 1 5 19 2 1 6 2 28 1 7 22 5 1 8 5 65 1 9 6 27 1 10 6 33 1 11 6 74 1 12 7 8 1 13 7 9 1 14 7 12 1 15 7 36 1 16 8 10 1 17 8 16 1 18 8 20 1 19 9 11 1 20 9 13 1 21 9 37 1 22 10 14 1 23 10 17 1 24 10 38 1 25 11 15 1 26 11 18 1 27 11 39 1 28 12 15 1 29 12 40 1 30 12 41 1 31 13 14 1 32 13 42 1 33 13 43 1 34 14 44 1 35 14 45 1 36 15 24 2 37 16 21 1 38 16 46 1 39 16 47 1 40 17 22 1 41 17 48 1 42 17 49 1 43 18 23 1 44 18 50 1 45 18 51 1 46 19 23 1 47 19 25 1 48 19 26 1 49 20 52 1 50 20 53 1 51 20 54 1 52 21 22 1 53 21 55 1 54 21 56 1 55 22 57 1 56 23 58 1 57 23 59 1 58 24 26 1 59 24 30 1 60 25 27 1 61 25 31 1 62 25 60 1 63 26 61 1 64 26 62 1 65 27 28 1 66 27 63 1 67 28 29 1 68 28 64 1 69 29 32 1 70 29 66 1 71 29 67 1 72 30 68 1 73 30 69 1 74 30 70 1 75 31 71 1 76 31 72 1 77 31 73 1 78 32 33 1 79 32 34 1 80 32 75 1 81 33 76 1 82 33 77 1 83 34 78 1 84 34 79 1 85 34 80 1 86 35 81 1 87 35 82 1 88 35 83 1 @SUBSTRUCTURE 1 noname 1