@MOLECULE 21031 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 1.4651 1.6482 -1.4132 O.2 1 noname -0.2568 2 C1 2.5974 2.1822 -1.4869 C.2 1 noname 0.1065 3 O2 3.6571 1.3449 -1.5101 O.3 1 noname -0.2022 4 C2 2.8151 3.5614 -1.4653 C.2 1 noname 0.0658 5 C3 4.6260 1.5889 -2.5169 C.3 1 noname 0.1011 6 C4 2.0580 4.1959 -0.5616 C.2 1 noname -0.0837 7 C5 3.8642 4.0255 -2.4231 C.3 1 noname 0.0695 8 C6 5.1470 3.0926 -2.5540 C.3 1 noname 0.0354 9 C7 5.5306 0.3525 -2.4904 C.3 1 noname 0.0741 10 N1 1.7973 5.3866 -0.0511 N.3 1 noname -0.1598 11 C8 4.3233 5.4376 -2.3053 C.2 1 noname 0.1807 12 C9 6.2656 3.5376 -1.6193 C.2 1 noname 0.0030 13 C10 5.4590 3.2755 -4.0675 C.3 1 noname -0.0521 14 O3 4.8322 -0.7363 -3.0661 O.3 1 noname -0.3818 15 C11 2.2626 6.6842 -0.2807 C.3 1 noname 0.0137 16 O4 3.9748 6.2599 -3.1666 O.2 1 noname -0.2689 17 C12 5.3191 5.7168 -1.3479 C.2 1 noname 0.1418 18 C13 6.2667 4.7532 -0.9523 C.2 1 noname 0.0646 19 C14 7.4986 2.7388 -1.4384 C.3 1 noname 0.0903 20 C15 5.6585 -1.8910 -3.0487 C.3 1 noname 0.0357 21 C16 1.5489 7.6560 0.6612 C.3 1 noname -0.0471 22 C17 1.9784 7.0786 -1.7314 C.3 1 noname -0.0471 23 C18 3.7698 6.7385 -0.0232 C.3 1 noname -0.0471 24 O5 5.3354 6.8946 -0.8887 O.2 1 noname -0.2743 25 C19 7.2252 5.1145 0.1564 C.3 1 noname -0.0041 26 O6 7.9414 1.7312 -2.3505 O.3 1 noname -0.2023 27 C20 8.0514 2.6203 -0.0052 C.3 1 noname -0.0136 28 C21 8.3104 4.0458 0.5568 C.3 1 noname 0.0033 29 C22 6.5435 5.5446 1.4847 C.3 1 noname -0.0431 30 C23 8.4762 1.8370 -3.6039 C.2 1 noname 0.1405 31 C24 8.2133 3.8677 2.0966 C.3 1 noname 0.0602 32 C25 9.6948 4.5424 0.0490 C.3 1 noname -0.0565 33 C26 7.3115 4.9586 2.6674 C.3 1 noname -0.0258 34 O7 8.7500 0.7684 -4.1905 O.2 1 noname -0.2548 35 C27 8.7658 3.0778 -4.3373 C.3 1 noname 0.0221 36 O8 9.4317 3.8993 2.8401 O.3 1 noname -0.3924 37 H1 4.1718 1.5657 -3.5075 H 1 noname 0.0643 38 H2 1.4162 3.4764 -0.0531 H 1 noname 0.0754 39 H3 3.2198 4.0116 -3.3021 H 1 noname 0.0450 40 H4 6.3793 0.5366 -3.1490 H 1 noname 0.0594 41 H5 5.6984 0.0748 -1.4498 H 1 noname 0.0594 42 H6 1.0938 5.2832 0.6662 H 1 noname 0.1281 43 H7 5.5562 2.2977 -4.5392 H 1 noname 0.0241 44 H8 4.6480 3.8285 -4.5413 H 1 noname 0.0241 45 H9 6.3913 3.8285 -4.1820 H 1 noname 0.0241 46 H10 7.9882 3.4140 -2.1401 H 1 noname 0.0658 47 H11 5.8627 -2.1762 -2.0167 H 1 noname 0.0529 48 H12 5.1499 -2.7095 -3.5581 H 1 noname 0.0529 49 H13 6.5974 -1.6736 -3.5581 H 1 noname 0.0529 50 H14 1.7539 7.3768 1.6948 H 1 noname 0.0249 51 H15 1.9096 8.6685 0.4800 H 1 noname 0.0249 52 H16 0.4749 7.6149 0.4800 H 1 noname 0.0249 53 H17 1.8600 6.1794 -2.3359 H 1 noname 0.0249 54 H18 1.0630 7.6688 -1.7748 H 1 noname 0.0249 55 H19 2.8098 7.6688 -2.1169 H 1 noname 0.0249 56 H20 3.9549 6.7452 1.0509 H 1 noname 0.0249 57 H21 4.2462 5.8652 -0.4686 H 1 noname 0.0249 58 H22 4.1820 7.6440 -0.4686 H 1 noname 0.0249 59 H23 7.6902 5.9524 -0.3631 H 1 noname 0.0360 60 H24 7.2608 2.1773 0.6004 H 1 noname 0.0303 61 H25 9.0202 2.1269 -0.0824 H 1 noname 0.0303 62 H26 6.6423 6.6276 1.5587 H 1 noname 0.0274 63 H27 5.5552 5.0852 1.5002 H 1 noname 0.0274 64 H28 7.8873 2.8429 2.2743 H 1 noname 0.0606 65 H29 10.3337 4.7716 0.9018 H 1 noname 0.0237 66 H30 10.1607 3.7640 -0.5553 H 1 noname 0.0237 67 H31 9.5597 5.4394 -0.5553 H 1 noname 0.0237 68 H32 7.9574 5.7442 3.0592 H 1 noname 0.0293 69 H33 6.5857 4.4736 3.3202 H 1 noname 0.0293 70 H34 8.9539 3.8837 -3.6279 H 1 noname 0.0336 71 H35 9.6458 2.9325 -4.9639 H 1 noname 0.0336 72 H36 7.9124 3.3371 -4.9639 H 1 noname 0.0336 73 H37 9.2337 3.8942 3.7794 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 11 16 2 17 11 17 1 18 12 18 2 19 19 12 1 20 14 20 1 21 15 21 1 22 15 22 1 23 15 23 1 24 17 24 2 25 17 18 1 26 18 25 1 27 19 26 1 28 19 27 1 29 28 25 1 30 25 29 1 31 26 30 1 32 27 28 1 33 31 28 1 34 28 32 1 35 29 33 1 36 30 34 2 37 30 35 1 38 31 36 1 39 31 33 1 40 5 37 1 41 6 38 1 42 7 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 13 43 1 47 13 44 1 48 13 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 25 59 1 63 27 60 1 64 27 61 1 65 29 62 1 66 29 63 1 67 31 64 1 68 32 65 1 69 32 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 35 70 1 74 35 71 1 75 35 72 1 76 36 73 1 @SUBSTRUCTURE 1 noname 1