@MOLECULE 21041 78 81 1 SMALL USER_CHARGES @ATOM 1 O1 1.3689 1.4200 -0.7203 O.2 1 noname -0.2567 2 C1 2.5315 1.8643 -0.5665 C.2 1 noname 0.1066 3 O2 3.4100 1.0484 0.0556 O.3 1 noname -0.2022 4 C2 2.9299 3.1543 -0.9236 C.2 1 noname 0.0667 5 C3 4.6723 0.8923 -0.5723 C.3 1 noname 0.1011 6 C4 2.0269 4.0884 -0.6004 C.2 1 noname -0.0811 7 C5 4.2840 3.2192 -1.5526 C.3 1 noname 0.0695 8 C6 5.3918 2.2700 -0.9163 C.3 1 noname 0.0354 9 C7 5.3315 -0.2746 0.1703 C.3 1 noname 0.0741 10 N1 1.7947 5.3890 -0.6324 N.3 1 noname -0.1543 11 C8 4.8830 4.5683 -1.7520 C.2 1 noname 0.1807 12 C9 6.2095 2.9923 0.1479 C.2 1 noname 0.0030 13 C10 6.1896 1.8918 -2.1976 C.3 1 noname -0.0521 14 O3 4.7002 -1.4798 -0.2217 O.3 1 noname -0.3818 15 C11 2.4926 6.5067 -1.0974 C.3 1 noname 0.0150 16 C12 1.0111 5.7541 0.4815 C.3 1 noname -0.0089 17 O4 4.9487 5.0364 -2.8992 O.2 1 noname -0.2689 18 C13 5.5542 5.1470 -0.6563 C.2 1 noname 0.1418 19 C14 6.1769 4.3656 0.3362 C.2 1 noname 0.0646 20 C15 7.1915 2.2810 0.9969 C.3 1 noname 0.0903 21 C16 5.3009 -2.5718 0.4589 C.3 1 noname 0.0357 22 C17 1.6675 7.7683 -0.8361 C.3 1 noname 0.0108 23 O5 5.5960 6.4103 -0.6328 O.2 1 noname -0.2743 24 C18 6.7772 5.0759 1.5251 C.3 1 noname -0.0041 25 O6 7.7482 1.0033 0.6793 O.3 1 noname -0.2023 26 C19 7.2391 2.6695 2.4870 C.3 1 noname -0.0136 27 N2 2.3977 8.9377 -1.3226 N.3 1 noname -0.3080 28 C20 7.5120 4.1948 2.6039 C.3 1 noname 0.0033 29 C21 5.7808 5.9693 2.3145 C.3 1 noname -0.0431 30 C22 8.6614 0.6407 -0.2708 C.2 1 noname 0.1405 31 C23 1.6092 10.1433 -1.0729 C.3 1 noname -0.0136 32 C24 3.6775 9.0389 -0.6230 C.3 1 noname -0.0136 33 C25 6.9079 4.5818 3.9814 C.3 1 noname 0.0602 34 C26 9.0427 4.4428 2.4762 C.3 1 noname -0.0565 35 C27 6.0410 5.8264 3.8124 C.3 1 noname -0.0258 36 O7 8.9478 -0.5734 -0.3410 O.2 1 noname -0.2548 37 C28 9.3459 1.5296 -1.2209 C.3 1 noname 0.0221 38 O8 7.8194 4.8473 5.0478 O.3 1 noname -0.3924 39 H1 4.5565 0.5275 -1.5929 H 1 noname 0.0643 40 H2 1.1594 3.6144 -0.1411 H 1 noname 0.0756 41 H3 3.9559 2.9077 -2.5443 H 1 noname 0.0450 42 H4 6.3623 -0.3592 -0.1738 H 1 noname 0.0594 43 H5 5.1192 -0.1658 1.2338 H 1 noname 0.0594 44 H6 6.2439 0.8067 -2.2848 H 1 noname 0.0241 45 H7 5.6865 2.3019 -3.0732 H 1 noname 0.0241 46 H8 7.1974 2.3019 -2.1324 H 1 noname 0.0241 47 H9 3.3943 6.5547 -0.4869 H 1 noname 0.0447 48 H10 2.5713 6.3661 -2.1755 H 1 noname 0.0447 49 H11 0.6561 4.8556 0.9862 H 1 noname 0.0398 50 H12 1.6137 6.3445 1.1717 H 1 noname 0.0398 51 H13 0.1578 6.3445 0.1477 H 1 noname 0.0398 52 H14 7.9710 2.6484 0.3293 H 1 noname 0.0658 53 H15 5.2173 -2.4197 1.5350 H 1 noname 0.0529 54 H16 4.7935 -3.4959 0.1820 H 1 noname 0.0529 55 H17 6.3531 -2.6380 0.1820 H 1 noname 0.0529 56 H18 0.7655 7.7031 -1.4446 H 1 noname 0.0443 57 H19 1.5885 7.8917 0.2440 H 1 noname 0.0443 58 H20 7.4996 5.6609 0.9558 H 1 noname 0.0360 59 H21 6.2418 2.4920 2.8895 H 1 noname 0.0303 60 H22 8.0997 2.1574 2.9175 H 1 noname 0.0303 61 H23 6.0080 7.0043 2.0591 H 1 noname 0.0274 62 H24 4.7825 5.5702 2.1351 H 1 noname 0.0274 63 H25 1.5093 10.2960 0.0017 H 1 noname 0.0394 64 H26 2.1100 11.0035 -1.5171 H 1 noname 0.0394 65 H27 0.6204 10.0292 -1.5171 H 1 noname 0.0394 66 H28 3.5053 9.0253 0.4532 H 1 noname 0.0394 67 H29 4.3107 8.1962 -0.9003 H 1 noname 0.0394 68 H30 4.1705 9.9706 -0.9003 H 1 noname 0.0394 69 H31 6.3966 3.6966 4.3599 H 1 noname 0.0606 70 H32 9.4834 4.5143 3.4706 H 1 noname 0.0237 71 H33 9.5008 3.6155 1.9343 H 1 noname 0.0237 72 H34 9.2161 5.3725 1.9343 H 1 noname 0.0237 73 H35 6.6371 6.6841 4.1238 H 1 noname 0.0293 74 H36 5.0835 5.6249 4.2926 H 1 noname 0.0293 75 H37 9.9203 2.2754 -0.6715 H 1 noname 0.0336 76 H38 10.0176 0.9431 -1.8478 H 1 noname 0.0336 77 H39 8.6073 2.0291 -1.8478 H 1 noname 0.0336 78 H40 8.1330 4.0175 5.4147 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 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 18 23 2 24 18 19 1 25 19 24 1 26 20 25 1 27 20 26 1 28 22 27 1 29 28 24 1 30 24 29 1 31 25 30 1 32 26 28 1 33 27 31 1 34 27 32 1 35 33 28 1 36 28 34 1 37 29 35 1 38 30 36 2 39 30 37 1 40 33 38 1 41 33 35 1 42 5 39 1 43 6 40 1 44 7 41 1 45 9 42 1 46 9 43 1 47 13 44 1 48 13 45 1 49 13 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 16 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 24 58 1 62 26 59 1 63 26 60 1 64 29 61 1 65 29 62 1 66 31 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 72 33 69 1 73 34 70 1 74 34 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 37 75 1 79 37 76 1 80 37 77 1 81 38 78 1 @SUBSTRUCTURE 1 noname 1