@MOLECULE 21042 81 84 1 SMALL USER_CHARGES @ATOM 1 O1 2.3369 3.1799 2.2525 O.2 1 noname -0.2567 2 C1 2.3731 4.3849 2.5983 C.2 1 noname 0.1067 3 O2 2.2407 4.6361 3.9189 O.3 1 noname -0.2022 4 C2 2.4596 5.4535 1.7035 C.2 1 noname 0.0669 5 C3 3.1895 5.5253 4.4853 C.3 1 noname 0.1011 6 C4 1.6764 5.2999 0.6286 C.2 1 noname -0.0803 7 C5 3.3737 6.5478 2.1514 C.3 1 noname 0.0695 8 C6 3.3228 6.9045 3.7016 C.3 1 noname 0.0354 9 C7 2.9835 5.3979 5.9982 C.3 1 noname 0.0741 10 N1 1.2966 5.8849 -0.4939 N.3 1 noname -0.1523 11 C8 3.3495 7.8205 1.3779 C.2 1 noname 0.1807 12 C9 2.3505 8.0431 3.9867 C.2 1 noname 0.0030 13 C10 4.8188 7.2566 3.9455 C.3 1 noname -0.0521 14 O3 3.5096 4.1554 6.4273 O.3 1 noname -0.3818 15 C11 1.6066 7.0863 -1.1367 C.3 1 noname 0.0153 16 C12 -0.0369 5.5283 -0.7818 C.3 1 noname -0.0002 17 O4 4.3052 8.0945 0.6357 O.2 1 noname -0.2689 18 C13 2.3489 8.7577 1.7046 C.2 1 noname 0.1418 19 C14 1.7977 8.8424 2.9977 C.2 1 noname 0.0646 20 C15 2.0059 8.4508 5.3672 C.3 1 noname 0.0903 21 C16 3.3260 4.0224 7.8291 C.3 1 noname 0.0357 22 C17 3.1042 7.1271 -1.4470 C.3 1 noname 0.0108 23 C18 -0.1360 4.0096 -0.9392 C.3 1 noname -0.0521 24 O5 1.9979 9.5432 0.7782 O.2 1 noname -0.2743 25 C19 0.6571 9.8056 3.2207 C.3 1 noname -0.0041 26 O6 2.7875 8.1225 6.5182 O.3 1 noname -0.2023 27 C20 0.5303 8.7939 5.6477 C.3 1 noname -0.0136 28 N2 3.4286 8.3841 -2.1194 N.3 1 noname -0.3080 29 C21 0.0814 9.9253 4.6817 C.3 1 noname 0.0033 30 C22 -0.5719 9.5759 2.2982 C.3 1 noname -0.0431 31 C23 4.0014 8.5928 6.9345 C.2 1 noname 0.1405 32 C24 4.8597 8.4230 -2.4159 C.3 1 noname -0.0136 33 C25 2.6699 8.4800 -3.3655 C.3 1 noname -0.0136 34 C26 -1.4565 9.7388 4.5709 C.3 1 noname 0.0602 35 C27 0.5261 11.2950 5.2706 C.3 1 noname -0.0565 36 C28 -1.8571 9.7742 3.0987 C.3 1 noname -0.0258 37 O7 4.4669 8.0976 7.9828 O.2 1 noname -0.2548 38 C29 4.8199 9.6233 6.2791 C.3 1 noname 0.0221 39 O8 -2.2838 10.6812 5.2534 O.3 1 noname -0.3924 40 H1 4.2054 5.1649 4.3233 H 1 noname 0.0643 41 H2 1.1549 4.3448 0.6902 H 1 noname 0.0756 42 H3 4.2939 6.0501 1.8454 H 1 noname 0.0450 43 H4 3.5903 6.1580 6.4903 H 1 noname 0.0594 44 H5 1.9125 5.3450 6.1934 H 1 noname 0.0594 45 H6 5.0114 7.3019 5.0174 H 1 noname 0.0241 46 H7 5.4504 6.4909 3.4949 H 1 noname 0.0241 47 H8 5.0426 8.2235 3.4949 H 1 noname 0.0241 48 H9 1.0621 7.0541 -2.0804 H 1 noname 0.0447 49 H10 1.3867 7.8656 -0.4069 H 1 noname 0.0447 50 H11 -0.6094 5.8166 0.0998 H 1 noname 0.0431 51 H12 -0.2556 5.9849 -1.7471 H 1 noname 0.0431 52 H13 2.7268 9.2616 5.2624 H 1 noname 0.0658 53 H14 3.2915 2.9652 8.0923 H 1 noname 0.0529 54 H15 4.1552 4.5000 8.3511 H 1 noname 0.0529 55 H16 2.3903 4.5000 8.1199 H 1 noname 0.0529 56 H17 3.6365 7.1493 -0.4960 H 1 noname 0.0443 57 H18 3.3119 6.3378 -2.1695 H 1 noname 0.0443 58 H19 -0.1664 3.5435 0.0456 H 1 noname 0.0243 59 H20 -1.0442 3.7597 -1.4877 H 1 noname 0.0243 60 H21 0.7320 3.6438 -1.4877 H 1 noname 0.0243 61 H22 1.2135 10.7048 2.9565 H 1 noname 0.0360 62 H23 -0.0516 7.9079 5.3937 H 1 noname 0.0303 63 H24 0.4895 9.2018 6.6577 H 1 noname 0.0303 64 H25 -0.5550 10.3606 1.5420 H 1 noname 0.0274 65 H26 -0.5542 8.5284 1.9972 H 1 noname 0.0274 66 H27 5.4237 8.4383 -1.4833 H 1 noname 0.0394 67 H28 5.1353 7.5402 -2.9928 H 1 noname 0.0394 68 H29 5.0870 9.3195 -2.9928 H 1 noname 0.0394 69 H30 2.4463 7.4784 -3.7328 H 1 noname 0.0394 70 H31 1.7388 9.0166 -3.1836 H 1 noname 0.0394 71 H32 3.2591 9.0166 -4.1092 H 1 noname 0.0394 72 H33 -1.7009 8.8211 5.1061 H 1 noname 0.0606 73 H34 0.5099 11.2449 6.3593 H 1 noname 0.0237 74 H35 1.5365 11.5250 4.9325 H 1 noname 0.0237 75 H36 -0.1564 12.0747 4.9325 H 1 noname 0.0237 76 H37 -2.2239 10.7780 2.8843 H 1 noname 0.0293 77 H38 -2.4945 8.9097 2.9130 H 1 noname 0.0293 78 H39 5.3071 10.2368 7.0370 H 1 noname 0.0336 79 H40 5.5766 9.1451 5.6571 H 1 noname 0.0336 80 H41 4.1828 10.2521 5.6571 H 1 noname 0.0336 81 H42 -2.1838 10.5673 6.2014 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 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 29 25 1 31 25 30 1 32 26 31 1 33 27 29 1 34 28 32 1 35 28 33 1 36 34 29 1 37 29 35 1 38 30 36 1 39 31 37 2 40 31 38 1 41 34 39 1 42 34 36 1 43 5 40 1 44 6 41 1 45 7 42 1 46 9 43 1 47 9 44 1 48 13 45 1 49 13 46 1 50 13 47 1 51 15 48 1 52 15 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 23 58 1 62 23 59 1 63 23 60 1 64 25 61 1 65 27 62 1 66 27 63 1 67 30 64 1 68 30 65 1 69 32 66 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 33 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 35 75 1 79 36 76 1 80 36 77 1 81 38 78 1 82 38 79 1 83 38 80 1 84 39 81 1 @SUBSTRUCTURE 1 noname 1