@MOLECULE 174521 85 90 1 SMALL USER_CHARGES @ATOM 1 O1 4.8101 3.2764 -1.3941 O.3 1 noname -0.3783 2 C1 3.6848 3.5875 -0.5247 C.3 1 noname 0.0625 3 C2 4.4779 2.5583 -2.6209 C.3 1 noname 0.0600 4 C3 2.9421 2.2806 -0.0995 C.3 1 noname 0.0380 5 C4 3.5124 1.3561 -2.3948 C.3 1 noname 0.0299 6 N1 3.3495 1.1562 -0.9696 N.3 1 noname -0.0528 7 C5 3.1723 2.1718 1.4271 C.3 1 noname -0.0468 8 C6 3.6514 -0.1031 -0.5258 C.2 1 noname 0.0954 9 N2 4.8180 -0.7244 -0.8544 N.2 1 noname -0.2300 10 N3 2.7800 -0.7358 0.2926 N.2 1 noname -0.2366 11 C7 5.1279 -1.9399 -0.3589 C.2 1 noname 0.0514 12 C8 3.0306 -1.9484 0.8424 C.2 1 noname 0.0567 13 N4 6.3005 -2.5382 -0.7008 N.2 1 noname -0.2041 14 C9 4.2553 -2.5963 0.5535 C.2 1 noname -0.0114 15 N5 2.0493 -2.4382 1.6631 N.3 1 noname -0.0852 16 C10 6.7124 -3.7556 -0.1805 C.2 1 noname 0.0301 17 C11 4.6507 -3.8254 1.1343 C.2 1 noname -0.0134 18 C12 2.0822 -2.3632 3.1336 C.3 1 noname 0.0365 19 C13 0.9100 -2.9929 0.9538 C.3 1 noname 0.0284 20 C14 7.9301 -4.3540 -0.6017 C.2 1 noname -0.0390 21 C15 5.8864 -4.4041 0.7846 C.2 1 noname -0.0099 22 C16 0.6616 -2.0822 3.7183 C.3 1 noname 0.0625 23 C17 3.0406 -1.3563 3.8125 C.3 1 noname -0.0469 24 C18 -0.3893 -2.2976 1.4578 C.3 1 noname 0.0599 25 C19 8.9740 -3.4554 -0.9668 C.2 1 noname -0.0145 26 C20 8.1854 -5.7691 -0.6811 C.2 1 noname -0.0223 27 O2 -0.2459 -1.5510 2.7080 O.3 1 noname -0.3783 28 C21 10.2248 -3.9825 -1.3899 C.2 1 noname -0.0099 29 C22 9.4365 -6.3036 -1.0960 C.2 1 noname -0.0197 30 C23 10.4743 -5.3967 -1.4532 C.2 1 noname 0.0182 31 C24 11.1466 -2.9354 -1.7351 C.3 1 noname 0.0234 32 O3 11.6796 -5.8599 -1.8472 O.3 1 noname -0.2743 33 N6 11.2043 -2.7949 -3.1908 N.3 1 noname -0.3098 34 C25 11.6802 -6.0398 -3.2557 C.3 1 noname 0.0423 35 C26 12.3768 -1.9581 -3.5134 C.3 1 noname 0.0071 36 C27 12.2180 -1.3499 -4.9526 C.3 1 noname -0.0375 37 C28 13.7492 -2.6945 -3.2413 C.3 1 noname -0.0375 38 C29 13.4789 -1.3346 -5.8885 C.3 1 noname -0.0492 39 C30 14.3167 -3.4634 -4.4637 C.3 1 noname -0.0492 40 C31 14.4508 -2.5363 -5.7059 C.3 1 noname -0.0441 41 C32 14.4558 -3.3860 -6.9783 C.3 1 noname -0.0625 42 H1 4.1260 4.0258 0.3705 H 1 noname 0.0582 43 H2 3.0011 4.1740 -1.1385 H 1 noname 0.0582 44 H3 3.9454 3.2873 -3.2317 H 1 noname 0.0580 45 H4 5.4268 2.1476 -2.9657 H 1 noname 0.0580 46 H5 1.8686 2.2232 -0.2793 H 1 noname 0.0493 47 H6 2.5273 1.6360 -2.7680 H 1 noname 0.0459 48 H7 3.9995 0.4542 -2.7655 H 1 noname 0.0459 49 H8 3.2156 1.1211 1.7140 H 1 noname 0.0247 50 H9 4.1118 2.6588 1.6885 H 1 noname 0.0247 51 H10 2.3517 2.6588 1.9539 H 1 noname 0.0247 52 H11 4.0022 -4.3274 1.8524 H 1 noname 0.0632 53 H12 2.4890 -3.3600 3.3036 H 1 noname 0.0492 54 H13 1.0542 -2.7219 -0.0921 H 1 noname 0.0459 55 H14 0.8655 -4.0427 1.2436 H 1 noname 0.0459 56 H15 6.1980 -5.3378 1.2528 H 1 noname 0.0645 57 H16 0.2310 -3.0406 4.0083 H 1 noname 0.0582 58 H17 0.7621 -1.2847 4.4545 H 1 noname 0.0582 59 H18 2.9547 -1.4465 4.8954 H 1 noname 0.0247 60 H19 4.0658 -1.5701 3.5102 H 1 noname 0.0247 61 H20 2.7765 -0.3429 3.5102 H 1 noname 0.0247 62 H21 -0.6478 -1.5394 0.7186 H 1 noname 0.0580 63 H22 -1.0984 -3.0902 1.6964 H 1 noname 0.0580 64 H23 8.8175 -2.3775 -0.9229 H 1 noname 0.0634 65 H24 7.3938 -6.4692 -0.4142 H 1 noname 0.0630 66 H25 9.5958 -7.3811 -1.1391 H 1 noname 0.0650 67 H26 10.7252 -2.0108 -1.3407 H 1 noname 0.0479 68 H27 12.1306 -3.2696 -1.4065 H 1 noname 0.0479 69 H28 10.5554 -3.2002 -3.8502 H 1 noname 0.1228 70 H29 11.6803 -7.1052 -3.4859 H 1 noname 0.0535 71 H30 10.7904 -5.5762 -3.6816 H 1 noname 0.0535 72 H31 12.5704 -5.5762 -3.6808 H 1 noname 0.0535 73 H32 12.3420 -1.1382 -2.7960 H 1 noname 0.0464 74 H33 11.5029 -2.0010 -5.4554 H 1 noname 0.0282 75 H34 11.9771 -0.2996 -4.7887 H 1 noname 0.0282 76 H35 14.4763 -1.9102 -3.0308 H 1 noname 0.0282 77 H36 13.5390 -3.4580 -2.4923 H 1 noname 0.0282 78 H37 13.0943 -1.4254 -6.9043 H 1 noname 0.0270 79 H38 14.0512 -0.4532 -5.5991 H 1 noname 0.0270 80 H39 15.3288 -3.7643 -4.1932 H 1 noname 0.0270 81 H40 13.5743 -4.2186 -4.7218 H 1 noname 0.0270 82 H41 15.4031 -2.0389 -5.5220 H 1 noname 0.0300 83 H42 14.4548 -4.4424 -6.7098 H 1 noname 0.0233 84 H43 13.5682 -3.1604 -7.5693 H 1 noname 0.0233 85 H44 15.3481 -3.1604 -7.5623 H 1 noname 0.0233 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 30 32 1 37 31 33 1 38 32 34 1 39 33 35 1 40 35 36 1 41 35 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 40 1 46 40 41 1 47 2 42 1 48 2 43 1 49 3 44 1 50 3 45 1 51 4 46 1 52 5 47 1 53 5 48 1 54 7 49 1 55 7 50 1 56 7 51 1 57 17 52 1 58 18 53 1 59 19 54 1 60 19 55 1 61 21 56 1 62 22 57 1 63 22 58 1 64 23 59 1 65 23 60 1 66 23 61 1 67 24 62 1 68 24 63 1 69 25 64 1 70 26 65 1 71 29 66 1 72 31 67 1 73 31 68 1 74 33 69 1 75 34 70 1 76 34 71 1 77 34 72 1 78 35 73 1 79 36 74 1 80 36 75 1 81 37 76 1 82 37 77 1 83 38 78 1 84 38 79 1 85 39 80 1 86 39 81 1 87 40 82 1 88 41 83 1 89 41 84 1 90 41 85 1 @SUBSTRUCTURE 1 noname 1