@MOLECULE 58866062 72 73 1 SMALL USER_CHARGES @ATOM 1 O1 0.4139 1.9937 -0.6117 O.3 1 noname -0.2729 2 O2 -1.7238 -2.6665 1.5696 O.3 1 noname -0.2880 3 C1 1.4545 2.6290 0.1835 C.3 1 noname 0.0725 4 C2 2.0174 3.8012 -0.6449 C.3 1 noname -0.0236 5 C3 3.7343 3.8960 -4.0900 C.3 1 noname -0.0442 6 C4 2.5966 3.2670 -1.9564 C.3 1 noname -0.0503 7 C5 3.1551 4.4302 -2.7785 C.3 1 noname -0.0506 8 C6 2.6268 1.6643 0.5293 C.3 1 noname -0.0195 9 C7 4.2929 5.0592 -4.9121 C.3 1 noname -0.0507 10 C8 3.1704 6.0530 -5.2177 C.3 1 noname -0.0528 11 C9 2.6066 8.2100 -6.3453 C.3 1 noname -0.0442 12 C10 3.7290 7.2162 -6.0398 C.3 1 noname -0.0507 13 C11 2.1896 0.2159 0.8790 C.3 1 noname 0.0206 14 C12 0.8597 3.2083 1.4883 C.3 1 noname -0.0353 15 C13 2.0274 8.7443 -5.0338 C.3 1 noname -0.0507 16 C14 4.8568 2.9021 -3.7845 C.3 1 noname -0.0625 17 C15 0.7472 -0.1095 0.6268 C.2 1 noname -0.0170 18 C16 -0.0876 0.7790 -0.1334 C.2 1 noname -0.0187 19 C17 0.9049 9.7381 -5.3394 C.3 1 noname -0.0528 20 C18 3.1651 9.3733 -7.1674 C.3 1 noname -0.0625 21 C19 0.3257 10.2723 -4.0279 C.3 1 noname -0.0509 22 C20 -0.7967 11.2661 -4.3334 C.3 1 noname -0.0471 23 C21 0.2089 -1.2991 1.2102 C.2 1 noname -0.0271 24 C22 -1.4721 0.5052 -0.3462 C.2 1 noname -0.0222 25 C23 -1.1771 -1.5612 1.0202 C.2 1 noname -0.0148 26 C24 -2.0040 -0.6719 0.2552 C.2 1 noname -0.0313 27 C25 -1.3759 11.8003 -3.0219 C.3 1 noname -0.0628 28 C26 -0.2381 12.4293 -5.1555 C.3 1 noname -0.0628 29 H1 1.2177 4.5092 -0.8626 H 1 noname 0.0296 30 H2 2.8023 4.3024 -0.0786 H 1 noname 0.0296 31 H3 2.9494 3.3947 -4.6564 H 1 noname 0.0300 32 H4 1.8117 2.7657 -2.5228 H 1 noname 0.0268 33 H5 3.3962 2.5589 -1.7387 H 1 noname 0.0268 34 H6 2.3555 5.1382 -2.9962 H 1 noname 0.0269 35 H7 3.9401 4.9314 -2.2122 H 1 noname 0.0269 36 H8 3.3341 1.6402 -0.2997 H 1 noname 0.0299 37 H9 3.2041 2.0779 1.3562 H 1 noname 0.0299 38 H10 4.7055 4.6786 -5.8465 H 1 noname 0.0269 39 H11 5.0778 5.5604 -4.3458 H 1 noname 0.0269 40 H12 2.3855 5.5517 -5.7840 H 1 noname 0.0267 41 H13 2.7578 6.4336 -4.2833 H 1 noname 0.0267 42 H14 1.8216 7.7088 -6.9117 H 1 noname 0.0300 43 H15 4.1416 6.8356 -6.9741 H 1 noname 0.0269 44 H16 4.5139 7.7175 -5.4735 H 1 noname 0.0269 45 H17 2.4332 0.0042 1.9202 H 1 noname 0.0318 46 H18 2.8151 -0.5083 0.3570 H 1 noname 0.0318 47 H19 1.6514 3.6795 2.0707 H 1 noname 0.0260 48 H20 0.0988 3.9493 1.2431 H 1 noname 0.0260 49 H21 0.4096 2.4043 2.0707 H 1 noname 0.0260 50 H22 1.6294 7.9156 -4.4482 H 1 noname 0.0269 51 H23 2.8123 9.2455 -4.4675 H 1 noname 0.0269 52 H24 5.2694 2.5215 -4.7188 H 1 noname 0.0233 53 H25 4.4588 2.0734 -3.1988 H 1 noname 0.0233 54 H26 5.6417 3.4034 -3.2181 H 1 noname 0.0233 55 H27 0.1200 9.2368 -5.9057 H 1 noname 0.0267 56 H28 1.3029 10.5668 -5.9251 H 1 noname 0.0267 57 H29 2.3655 10.0813 -7.3851 H 1 noname 0.0233 58 H30 3.5778 8.9927 -8.1018 H 1 noname 0.0233 59 H31 3.9500 9.8745 -6.6011 H 1 noname 0.0233 60 H32 -0.0722 9.4436 -3.4422 H 1 noname 0.0269 61 H33 1.1107 10.7736 -3.4616 H 1 noname 0.0269 62 H34 -1.5816 10.7649 -4.8998 H 1 noname 0.0297 63 H35 0.7981 -1.9379 1.7442 H 1 noname 0.0653 64 H36 -2.0565 1.1265 -0.9056 H 1 noname 0.0651 65 H37 -2.9943 -0.8873 0.1395 H 1 noname 0.0650 66 H38 -1.0378 13.1374 -5.3732 H 1 noname 0.0233 67 H39 -2.1755 12.5084 -3.2396 H 1 noname 0.0233 68 H40 -1.7738 10.9717 -2.4362 H 1 noname 0.0233 69 H41 -0.5910 12.3016 -2.4556 H 1 noname 0.0233 70 H42 0.1745 12.0488 -6.0899 H 1 noname 0.0233 71 H43 0.5468 12.9306 -4.5892 H 1 noname 0.0233 72 H44 -1.0343 -3.1648 2.0560 H 1 noname 0.2181 @BOND 1 1 3 1 2 1 18 1 3 2 25 1 4 2 72 1 5 3 4 1 6 3 8 1 7 3 14 1 8 4 6 1 9 4 29 1 10 4 30 1 11 5 7 1 12 5 9 1 13 5 16 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 34 1 19 7 35 1 20 8 13 1 21 8 36 1 22 8 37 1 23 9 10 1 24 9 38 1 25 9 39 1 26 10 12 1 27 10 40 1 28 10 41 1 29 11 12 1 30 11 15 1 31 11 20 1 32 11 42 1 33 12 43 1 34 12 44 1 35 13 17 1 36 13 45 1 37 13 46 1 38 14 47 1 39 14 48 1 40 14 49 1 41 15 19 1 42 15 50 1 43 15 51 1 44 16 52 1 45 16 53 1 46 16 54 1 47 17 18 2 48 17 23 1 49 18 24 1 50 19 21 1 51 19 55 1 52 19 56 1 53 20 57 1 54 20 58 1 55 20 59 1 56 21 22 1 57 21 60 1 58 21 61 1 59 22 27 1 60 22 28 1 61 22 62 1 62 23 25 2 63 23 63 1 64 24 26 2 65 24 64 1 66 25 26 1 67 26 65 1 68 27 67 1 69 27 68 1 70 27 69 1 71 28 66 1 72 28 70 1 73 28 71 1 @SUBSTRUCTURE 1 noname 1