@MOLECULE 21030 76 79 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 0.1067 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 0.0670 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 -0.0799 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 -0.1513 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 0.0163 16 C12 1.0111 5.7541 0.4815 C.3 1 noname -0.0084 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 2.7427 6.3630 -2.6000 C.3 1 noname -0.0469 23 C18 1.6675 7.7683 -0.8361 C.3 1 noname -0.0469 24 C19 3.8319 6.6126 -0.3653 C.3 1 noname -0.0469 25 O5 5.5960 6.4103 -0.6328 O.2 1 noname -0.2743 26 C20 6.7772 5.0759 1.5251 C.3 1 noname -0.0041 27 O6 7.7482 1.0033 0.6793 O.3 1 noname -0.2023 28 C21 7.2391 2.6695 2.4870 C.3 1 noname -0.0136 29 C22 7.5120 4.1948 2.6039 C.3 1 noname 0.0033 30 C23 5.7808 5.9693 2.3145 C.3 1 noname -0.0431 31 C24 8.6614 0.6407 -0.2708 C.2 1 noname 0.1405 32 C25 6.9079 4.5818 3.9814 C.3 1 noname 0.0602 33 C26 9.0427 4.4428 2.4762 C.3 1 noname -0.0565 34 C27 6.0410 5.8264 3.8124 C.3 1 noname -0.0258 35 O7 8.9478 -0.5734 -0.3410 O.2 1 noname -0.2548 36 C28 9.3459 1.5296 -1.2209 C.3 1 noname 0.0221 37 O8 7.8194 4.8473 5.0478 O.3 1 noname -0.3924 38 H1 4.5565 0.5275 -1.5929 H 1 noname 0.0643 39 H2 1.1594 3.6144 -0.1411 H 1 noname 0.0756 40 H3 3.9559 2.9077 -2.5443 H 1 noname 0.0450 41 H4 6.3623 -0.3592 -0.1738 H 1 noname 0.0594 42 H5 5.1192 -0.1658 1.2338 H 1 noname 0.0594 43 H6 6.2439 0.8067 -2.2848 H 1 noname 0.0241 44 H7 5.6865 2.3019 -3.0732 H 1 noname 0.0241 45 H8 7.1974 2.3019 -2.1324 H 1 noname 0.0241 46 H9 0.6561 4.8556 0.9862 H 1 noname 0.0398 47 H10 1.6137 6.3445 1.1717 H 1 noname 0.0398 48 H11 0.1578 6.3445 0.1477 H 1 noname 0.0398 49 H12 7.9710 2.6484 0.3293 H 1 noname 0.0658 50 H13 5.2173 -2.4197 1.5350 H 1 noname 0.0529 51 H14 4.7935 -3.4959 0.1820 H 1 noname 0.0529 52 H15 6.3531 -2.6380 0.1820 H 1 noname 0.0529 53 H16 2.7863 5.3058 -2.8616 H 1 noname 0.0249 54 H17 1.9322 6.8405 -3.1505 H 1 noname 0.0249 55 H18 3.6880 6.8405 -2.8583 H 1 noname 0.0249 56 H19 1.5676 7.9210 0.2385 H 1 noname 0.0249 57 H20 2.1683 8.6285 -1.2803 H 1 noname 0.0249 58 H21 0.6786 7.6542 -1.2803 H 1 noname 0.0249 59 H22 3.6598 6.5990 0.7109 H 1 noname 0.0249 60 H23 4.4652 5.7699 -0.6426 H 1 noname 0.0249 61 H24 4.3250 7.5443 -0.6426 H 1 noname 0.0249 62 H25 7.4996 5.6609 0.9558 H 1 noname 0.0360 63 H26 6.2418 2.4920 2.8895 H 1 noname 0.0303 64 H27 8.0997 2.1574 2.9175 H 1 noname 0.0303 65 H28 6.0080 7.0043 2.0591 H 1 noname 0.0274 66 H29 4.7825 5.5702 2.1351 H 1 noname 0.0274 67 H30 6.3966 3.6966 4.3599 H 1 noname 0.0606 68 H31 9.4834 4.5143 3.4706 H 1 noname 0.0237 69 H32 9.5008 3.6155 1.9343 H 1 noname 0.0237 70 H33 9.2161 5.3725 1.9343 H 1 noname 0.0237 71 H34 6.6371 6.6841 4.1238 H 1 noname 0.0293 72 H35 5.0835 5.6249 4.2926 H 1 noname 0.0293 73 H36 9.9203 2.2754 -0.6715 H 1 noname 0.0336 74 H37 10.0176 0.9431 -1.8478 H 1 noname 0.0336 75 H38 8.6073 2.0291 -1.8478 H 1 noname 0.0336 76 H39 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 15 23 1 24 15 24 1 25 18 25 2 26 18 19 1 27 19 26 1 28 20 27 1 29 20 28 1 30 29 26 1 31 26 30 1 32 27 31 1 33 28 29 1 34 32 29 1 35 29 33 1 36 30 34 1 37 31 35 2 38 31 36 1 39 32 37 1 40 32 34 1 41 5 38 1 42 6 39 1 43 7 40 1 44 9 41 1 45 9 42 1 46 13 43 1 47 13 44 1 48 13 45 1 49 16 46 1 50 16 47 1 51 16 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 24 59 1 63 24 60 1 64 24 61 1 65 26 62 1 66 28 63 1 67 28 64 1 68 30 65 1 69 30 66 1 70 32 67 1 71 33 68 1 72 33 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 36 73 1 77 36 74 1 78 36 75 1 79 37 76 1 @SUBSTRUCTURE 1 noname 1