@MOLECULE DB04318 93 97 1 SMALL USER_CHARGES @ATOM 1 P1 4.7171 -6.2828 -0.3855 P 1 noname 0.0338 2 O1 5.3344 -7.4350 -0.9896 O.2 1 noname -0.2558 3 O2 3.9360 -6.7173 0.8686 O.3 1 noname -0.2164 4 C1 3.6817 -5.5848 -1.4639 C.3 1 noname 0.1402 5 C2 5.8821 -5.1952 0.0415 C.3 1 noname 0.0425 6 N1 2.7108 -6.4912 -1.8197 N.2 1 noname -0.1723 7 C3 4.4576 -5.1531 -2.7099 C.3 1 noname 0.0060 8 C4 5.2262 -3.9709 0.6834 C.3 1 noname 0.0339 9 C5 1.6279 -6.5612 -1.1504 C.2 1 noname 0.0359 10 C6 3.5414 -4.5355 -3.6641 C.2 1 noname -0.0537 11 C7 4.3288 -3.3660 -0.2513 C.2 1 noname 0.0228 12 C8 6.3064 -2.9624 1.0793 C.3 1 noname -0.0418 13 O3 0.6960 -7.4313 -1.4920 O.3 1 noname -0.2126 14 O4 1.4388 -5.7635 -0.1158 O.3 1 noname -0.2264 15 C9 3.7397 -3.2197 -4.0662 C.2 1 noname -0.0564 16 C10 2.4709 -5.2632 -4.1706 C.2 1 noname -0.0564 17 O5 4.1807 -3.8859 -1.4555 O.3 1 noname -0.2640 18 N2 3.6716 -2.3243 0.0785 N.2 1 noname -0.2218 19 C11 7.2666 -3.6097 2.0793 C.3 1 noname -0.0485 20 C12 -0.4055 -7.3186 -0.6029 C.3 1 noname 0.0822 21 C13 2.8674 -2.6317 -4.9747 C.2 1 noname -0.0604 22 C14 1.5986 -4.6751 -5.0791 C.2 1 noname -0.0604 23 C15 2.8087 -1.7426 -0.8202 C.3 1 noname 0.1200 24 C16 8.3468 -2.6011 2.4752 C.3 1 noname 0.0053 25 C17 -1.4363 -8.2811 -0.9807 C.2 1 noname -0.0434 26 C18 1.7968 -3.3594 -5.4812 C.2 1 noname -0.0616 27 C19 3.2201 -0.3967 -1.0732 C.2 1 noname 0.0243 28 C20 1.3926 -1.7428 -0.2409 C.3 1 noname 0.0045 29 C21 9.2630 -3.2187 3.4295 C.2 1 noname -0.0579 30 C22 -2.6169 -8.3573 -0.2510 C.2 1 noname -0.0497 31 C23 -1.2371 -9.1211 -2.0701 C.2 1 noname -0.0497 32 O6 4.4159 -0.1558 -1.5776 O.3 1 noname -0.2600 33 N3 2.4318 0.5707 -0.8117 N.2 1 noname -0.2345 34 C24 0.4764 -1.1251 -1.1951 C.2 1 noname -0.0313 35 C25 10.3336 -2.4911 3.9360 C.2 1 noname -0.0653 36 C26 9.0648 -4.5345 3.8315 C.2 1 noname -0.0653 37 C27 -3.5983 -9.2736 -0.6107 C.2 1 noname -0.0585 38 C28 -2.2185 -10.0373 -2.4298 C.2 1 noname -0.0585 39 C29 0.1351 0.2228 -1.2862 C.2 1 noname -0.0321 40 C30 -0.2442 -1.7613 -2.2111 C.2 1 noname -0.1056 41 C31 11.2059 -3.0791 4.8445 C.2 1 noname -0.0635 42 C32 9.9371 -5.1225 4.7400 C.2 1 noname -0.0635 43 C33 -3.3991 -10.1136 -1.7001 C.2 1 noname -0.0611 44 C34 -0.7517 0.3650 -2.3661 C.2 1 noname -0.0886 45 C35 0.4578 1.3103 -0.4162 C.2 1 noname -0.0399 46 N4 -0.9600 -0.8492 -2.9063 N.3 1 noname -0.0759 47 C36 11.0076 -4.3949 5.2465 C.2 1 noname -0.0696 48 C37 -1.3724 1.6182 -2.6782 C.2 1 noname -0.0440 49 C38 -0.1937 2.5517 -0.6851 C.2 1 noname -0.0540 50 C39 -1.0855 2.7037 -1.7973 C.2 1 noname -0.0512 51 H1 3.9087 -7.6759 0.9125 H 1 noname 0.2237 52 H2 3.0847 -4.7519 -1.0923 H 1 noname 0.0687 53 H3 6.4914 -5.6433 0.8264 H 1 noname 0.0401 54 H4 6.3523 -4.8280 -0.8708 H 1 noname 0.0401 55 H5 5.1519 -4.3683 -2.4098 H 1 noname 0.0345 56 H6 4.8313 -6.0554 -3.1940 H 1 noname 0.0345 57 H7 4.6165 -4.2539 1.5415 H 1 noname 0.0397 58 H8 6.8845 -2.7510 0.1797 H 1 noname 0.0274 59 H9 5.8025 -2.1521 1.6062 H 1 noname 0.0274 60 H10 1.2945 -6.2912 0.6730 H 1 noname 0.2220 61 H11 4.5791 -2.6491 -3.6690 H 1 noname 0.0625 62 H12 2.3154 -6.2949 -3.8554 H 1 noname 0.0625 63 H13 4.1884 -4.8439 -1.3936 H 1 noname 0.2195 64 H14 6.6885 -3.8210 2.9789 H 1 noname 0.0270 65 H15 7.7705 -4.4199 1.5524 H 1 noname 0.0270 66 H16 -0.0360 -7.6099 0.3803 H 1 noname 0.0624 67 H17 -0.8213 -6.3227 -0.7558 H 1 noname 0.0624 68 H18 3.0228 -1.5999 -5.2899 H 1 noname 0.0622 69 H19 0.7591 -5.2457 -5.4763 H 1 noname 0.0622 70 H20 2.9153 -2.3168 -1.7405 H 1 noname 0.0645 71 H21 8.9396 -2.3874 1.5858 H 1 noname 0.0316 72 H22 7.8576 -1.7885 3.0123 H 1 noname 0.0316 73 H23 1.1128 -2.8982 -6.1936 H 1 noname 0.0622 74 H24 1.0746 -2.7813 -0.1491 H 1 noname 0.0343 75 H25 1.3952 -1.0941 0.6351 H 1 noname 0.0343 76 H26 -2.7731 -7.6986 0.6033 H 1 noname 0.0626 77 H27 -0.3113 -9.0612 -2.6423 H 1 noname 0.0626 78 H28 5.0448 -0.0291 -0.8634 H 1 noname 0.2196 79 H29 2.3471 0.6748 0.1894 H 1 noname 0.1895 80 H30 10.4890 -1.4593 3.6207 H 1 noname 0.0625 81 H31 8.2253 -5.1051 3.4344 H 1 noname 0.0625 82 H32 -4.5241 -9.3335 -0.0385 H 1 noname 0.0622 83 H33 -2.0623 -10.6961 -3.2841 H 1 noname 0.0622 84 H34 -0.2475 -2.8286 -2.4322 H 1 noname 0.0792 85 H35 12.0454 -2.5085 5.2417 H 1 noname 0.0622 86 H36 9.7817 -6.1543 5.0553 H 1 noname 0.0622 87 H37 -4.1687 -10.8322 -1.9822 H 1 noname 0.0622 88 H38 1.1627 1.1990 0.4078 H 1 noname 0.0629 89 H39 -1.5538 -1.0433 -3.6999 H 1 noname 0.1522 90 H40 11.6917 -4.8560 5.9590 H 1 noname 0.0622 91 H41 -2.0283 1.7395 -3.5403 H 1 noname 0.0642 92 H42 -0.0063 3.4008 -0.0279 H 1 noname 0.0622 93 H43 -1.5577 3.6694 -1.9777 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 8 5 1 8 6 9 2 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 2 15 10 16 1 16 11 17 1 17 11 18 2 18 12 19 1 19 13 20 1 20 15 21 1 21 16 22 2 22 23 18 1 23 19 24 1 24 20 25 1 25 21 26 2 26 22 26 1 27 23 27 1 28 23 28 1 29 24 29 1 30 25 30 2 31 25 31 1 32 27 32 1 33 27 33 2 34 28 34 1 35 29 35 2 36 29 36 1 37 30 37 1 38 31 38 2 39 34 39 1 40 34 40 2 41 35 41 1 42 36 42 2 43 37 43 2 44 38 43 1 45 39 44 2 46 39 45 1 47 40 46 1 48 41 47 2 49 42 47 1 50 44 48 1 51 44 46 1 52 45 49 2 53 48 50 2 54 49 50 1 55 3 51 1 56 4 52 1 57 5 53 1 58 5 54 1 59 7 55 1 60 7 56 1 61 8 57 1 62 12 58 1 63 12 59 1 64 14 60 1 65 15 61 1 66 16 62 1 67 17 63 1 68 19 64 1 69 19 65 1 70 20 66 1 71 20 67 1 72 21 68 1 73 22 69 1 74 23 70 1 75 24 71 1 76 24 72 1 77 26 73 1 78 28 74 1 79 28 75 1 80 30 76 1 81 31 77 1 82 32 78 1 83 33 79 1 84 35 80 1 85 36 81 1 86 37 82 1 87 38 83 1 88 40 84 1 89 41 85 1 90 42 86 1 91 43 87 1 92 45 88 1 93 46 89 1 94 47 90 1 95 48 91 1 96 49 92 1 97 50 93 1 @SUBSTRUCTURE 1 noname 1