@MOLECULE 21028 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.3689 1.4200 -0.7203 O.2 1 noname -0.2568 2 C1 2.5315 1.8643 -0.5665 C.2 1 noname 0.1064 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 0.0655 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 -0.0852 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 -0.1638 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 -0.0034 16 O4 4.9487 5.0364 -2.8992 O.2 1 noname -0.2689 17 C12 5.5542 5.1470 -0.6563 C.2 1 noname 0.1418 18 C13 6.1769 4.3656 0.3362 C.2 1 noname 0.0646 19 C14 7.1915 2.2810 0.9969 C.3 1 noname 0.0903 20 C15 5.3009 -2.5718 0.4589 C.3 1 noname 0.0357 21 C16 1.6675 7.7683 -0.8361 C.3 1 noname -0.0523 22 O5 5.5960 6.4103 -0.6328 O.2 1 noname -0.2743 23 C17 6.7772 5.0759 1.5251 C.3 1 noname -0.0041 24 O6 7.7482 1.0033 0.6793 O.3 1 noname -0.2023 25 C18 7.2391 2.6695 2.4870 C.3 1 noname -0.0136 26 C19 7.5120 4.1948 2.6039 C.3 1 noname 0.0033 27 C20 5.7808 5.9693 2.3145 C.3 1 noname -0.0431 28 C21 8.6614 0.6407 -0.2708 C.2 1 noname 0.1405 29 C22 6.9079 4.5818 3.9814 C.3 1 noname 0.0602 30 C23 9.0427 4.4428 2.4762 C.3 1 noname -0.0565 31 C24 6.0410 5.8264 3.8124 C.3 1 noname -0.0258 32 O7 8.9478 -0.5734 -0.3410 O.2 1 noname -0.2548 33 C25 9.3459 1.5296 -1.2209 C.3 1 noname 0.0221 34 O8 7.8194 4.8473 5.0478 O.3 1 noname -0.3924 35 H1 4.5565 0.5275 -1.5929 H 1 noname 0.0643 36 H2 1.1594 3.6144 -0.1411 H 1 noname 0.0754 37 H3 3.9559 2.9077 -2.5443 H 1 noname 0.0450 38 H4 6.3623 -0.3592 -0.1738 H 1 noname 0.0594 39 H5 5.1192 -0.1658 1.2338 H 1 noname 0.0594 40 H6 0.8932 5.5662 -0.2129 H 1 noname 0.1275 41 H7 6.2439 0.8067 -2.2848 H 1 noname 0.0241 42 H8 5.6865 2.3019 -3.0732 H 1 noname 0.0241 43 H9 7.1974 2.3019 -2.1324 H 1 noname 0.0241 44 H10 3.3943 6.5547 -0.4869 H 1 noname 0.0428 45 H11 2.5713 6.3661 -2.1755 H 1 noname 0.0428 46 H12 7.9710 2.6484 0.3293 H 1 noname 0.0658 47 H13 5.2173 -2.4197 1.5350 H 1 noname 0.0529 48 H14 4.7935 -3.4959 0.1820 H 1 noname 0.0529 49 H15 6.3531 -2.6380 0.1820 H 1 noname 0.0529 50 H16 1.5676 7.9210 0.2385 H 1 noname 0.0243 51 H17 2.1683 8.6285 -1.2803 H 1 noname 0.0243 52 H18 0.6786 7.6542 -1.2803 H 1 noname 0.0243 53 H19 7.4996 5.6609 0.9558 H 1 noname 0.0360 54 H20 6.2418 2.4920 2.8895 H 1 noname 0.0303 55 H21 8.0997 2.1574 2.9175 H 1 noname 0.0303 56 H22 6.0080 7.0043 2.0591 H 1 noname 0.0274 57 H23 4.7825 5.5702 2.1351 H 1 noname 0.0274 58 H24 6.3966 3.6966 4.3599 H 1 noname 0.0606 59 H25 9.4834 4.5143 3.4706 H 1 noname 0.0237 60 H26 9.5008 3.6155 1.9343 H 1 noname 0.0237 61 H27 9.2161 5.3725 1.9343 H 1 noname 0.0237 62 H28 6.6371 6.6841 4.1238 H 1 noname 0.0293 63 H29 5.0835 5.6249 4.2926 H 1 noname 0.0293 64 H30 9.9203 2.2754 -0.6715 H 1 noname 0.0336 65 H31 10.0176 0.9431 -1.8478 H 1 noname 0.0336 66 H32 8.6073 2.0291 -1.8478 H 1 noname 0.0336 67 H33 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 11 16 2 17 11 17 1 18 12 18 2 19 19 12 1 20 14 20 1 21 15 21 1 22 17 22 2 23 17 18 1 24 18 23 1 25 19 24 1 26 19 25 1 27 26 23 1 28 23 27 1 29 24 28 1 30 25 26 1 31 29 26 1 32 26 30 1 33 27 31 1 34 28 32 2 35 28 33 1 36 29 34 1 37 29 31 1 38 5 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 13 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 15 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 23 53 1 57 25 54 1 58 25 55 1 59 27 56 1 60 27 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 33 64 1 68 33 65 1 69 33 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1