@MOLECULE 35608 68 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.5251 -3.1177 0.4755 O.3 1 noname -0.3786 2 C1 2.3405 -1.9573 -0.3877 C.3 1 noname 0.0599 3 C2 2.0316 -2.9767 1.8433 C.3 1 noname 0.0599 4 C3 0.8290 -1.5768 -0.4889 C.3 1 noname 0.0281 5 C4 0.5778 -2.4183 1.9125 C.3 1 noname 0.0281 6 N1 0.0780 -2.2304 0.5678 N.3 1 noname -0.0867 7 C5 -1.1089 -2.8203 0.2973 C.2 1 noname 0.0593 8 N2 -1.1901 -4.1814 0.2032 N.2 1 noname -0.2549 9 C6 -2.3179 -2.1024 0.2570 C.2 1 noname -0.0164 10 C7 -2.3777 -4.8481 0.0597 C.2 1 noname 0.0812 11 C8 -3.5011 -2.7925 0.0685 C.2 1 noname 0.1135 12 C9 -2.6250 -0.7631 0.4495 C.2 1 noname 0.0342 13 N3 -3.5286 -4.1392 -0.0505 N.2 1 noname -0.2396 14 C10 -2.4663 -6.2459 0.1795 C.2 1 noname -0.0640 15 N4 -4.4804 -1.8881 0.1272 N.3 1 noname 0.0479 16 N5 -3.9639 -0.7241 0.3671 N.2 1 noname -0.2878 17 N6 -3.5654 -6.9600 -0.1527 N.3 1 noname -0.0285 18 C11 -1.4868 -7.0499 0.7754 C.2 1 noname -0.0001 19 C12 -5.8605 -2.1968 -0.0858 C.3 1 noname -0.0043 20 C13 -3.3400 -8.2262 0.2214 C.2 1 noname -0.0678 21 C14 -2.0566 -8.3067 0.8048 C.2 1 noname -0.0257 22 C15 -6.5391 -2.8985 1.1417 C.3 1 noname -0.0195 23 C16 -6.6063 -1.0024 -0.7541 C.3 1 noname -0.0195 24 C17 -4.1927 -9.3616 0.1124 C.2 1 noname -0.0417 25 C18 -1.5314 -9.5214 1.3292 C.2 1 noname -0.0402 26 C19 -7.9469 -2.3618 1.5165 C.3 1 noname 0.0004 27 C20 -7.3537 -0.1543 0.3071 C.3 1 noname 0.0004 28 C21 -3.6767 -10.5901 0.6245 C.2 1 noname -0.0510 29 C22 -2.3740 -10.6669 1.2225 C.2 1 noname -0.0542 30 N7 -8.2089 -0.9144 1.2556 N.3 1 noname -0.2988 31 C23 -8.2846 -0.1960 2.5267 C.3 1 noname 0.0234 32 C24 -9.3679 -0.7488 3.3344 C.2 1 noname -0.0487 33 C25 -9.6339 -0.2234 4.5935 C.2 1 noname -0.0531 34 C26 -10.1333 -1.8004 2.8443 C.2 1 noname -0.0531 35 C27 -10.6653 -0.7497 5.3625 C.2 1 noname -0.0595 36 C28 -11.1647 -2.3267 3.6133 C.2 1 noname -0.0595 37 C29 -11.4307 -1.8013 4.8724 C.2 1 noname -0.0613 38 H1 2.8552 -1.1396 0.1169 H 1 noname 0.0580 39 H2 2.6681 -2.2800 -1.3760 H 1 noname 0.0580 40 H3 2.0058 -3.9933 2.2358 H 1 noname 0.0580 41 H4 2.6849 -2.2329 2.2993 H 1 noname 0.0580 42 H5 0.7381 -0.5091 -0.2894 H 1 noname 0.0459 43 H6 0.4403 -1.9925 -1.4185 H 1 noname 0.0459 44 H7 -0.0585 -3.1839 2.3565 H 1 noname 0.0459 45 H8 0.6182 -1.4214 2.3513 H 1 noname 0.0459 46 H9 -1.9566 0.0792 0.6276 H 1 noname 0.0865 47 H10 -4.4018 -6.6113 -0.5986 H 1 noname 0.1529 48 H11 -0.4995 -6.7615 1.1364 H 1 noname 0.0650 49 H12 -5.8171 -2.9811 -0.8415 H 1 noname 0.0528 50 H13 -6.6964 -3.9341 0.8402 H 1 noname 0.0299 51 H14 -5.9062 -2.6707 1.9993 H 1 noname 0.0299 52 H15 -5.8390 -0.3557 -1.1797 H 1 noname 0.0299 53 H16 -7.3726 -1.4351 -1.3972 H 1 noname 0.0299 54 H17 -5.1833 -9.2942 -0.3373 H 1 noname 0.0642 55 H18 -0.5428 -9.5715 1.7855 H 1 noname 0.0629 56 H19 -8.6496 -2.8852 0.8681 H 1 noname 0.0431 57 H20 -8.0269 -2.4605 2.5991 H 1 noname 0.0431 58 H21 -6.5845 0.2977 0.9334 H 1 noname 0.0431 59 H22 -8.0500 0.4785 -0.2431 H 1 noname 0.0431 60 H23 -4.2905 -11.4883 0.5575 H 1 noname 0.0623 61 H24 -2.0146 -11.6217 1.6062 H 1 noname 0.0622 62 H25 -7.3573 -0.4025 3.0610 H 1 noname 0.0481 63 H26 -8.5608 0.8319 2.2917 H 1 noname 0.0481 64 H27 -9.0337 0.6013 4.9778 H 1 noname 0.0626 65 H28 -9.9248 -2.2124 1.8569 H 1 noname 0.0626 66 H29 -10.8738 -0.3377 6.3498 H 1 noname 0.0622 67 H30 -11.7649 -3.1514 3.2290 H 1 noname 0.0622 68 H31 -12.2395 -2.2140 5.4754 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 1 19 14 18 2 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 20 24 1 27 20 21 2 28 21 25 1 29 22 26 1 30 23 27 1 31 24 28 2 32 25 29 2 33 26 30 1 34 27 30 1 35 28 29 1 36 30 31 1 37 31 32 1 38 32 33 2 39 32 34 1 40 33 35 1 41 34 36 2 42 35 37 2 43 36 37 1 44 2 38 1 45 2 39 1 46 3 40 1 47 3 41 1 48 4 42 1 49 4 43 1 50 5 44 1 51 5 45 1 52 12 46 1 53 17 47 1 54 18 48 1 55 19 49 1 56 22 50 1 57 22 51 1 58 23 52 1 59 23 53 1 60 24 54 1 61 25 55 1 62 26 56 1 63 26 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 29 61 1 68 31 62 1 69 31 63 1 70 33 64 1 71 34 65 1 72 35 66 1 73 36 67 1 74 37 68 1 @SUBSTRUCTURE 1 noname 1