@MOLECULE 50306639 77 84 1 SMALL USER_CHARGES @ATOM 1 O1 0.8872 -1.5172 -1.3622 O.2 1 noname -0.2544 2 C1 -0.0554 -1.6400 -0.5505 C.2 1 noname 0.1203 3 N1 -1.2766 -2.1290 -1.0707 N.3 1 noname -0.1231 4 N2 0.2105 -1.2797 0.7717 N.3 1 noname -0.1235 5 C2 -1.3728 -2.4230 -2.4003 C.2 1 noname -0.0014 6 C3 1.4214 -0.7283 1.0479 C.2 1 noname -0.0033 7 C4 -2.6595 -2.9377 -2.7392 C.2 1 noname -0.0005 8 C5 -0.3101 -2.2482 -3.3865 C.2 1 noname -0.0005 9 C6 1.8279 -1.0263 2.3804 C.2 1 noname -0.0218 10 C7 2.2301 0.0492 0.1266 C.2 1 noname -0.0218 11 C8 -2.8780 -3.2834 -4.0991 C.2 1 noname 0.0047 12 C9 -0.5548 -2.6007 -4.7330 C.2 1 noname 0.0047 13 C10 3.0810 -0.5319 2.8085 C.2 1 noname -0.0118 14 C11 3.4790 0.5262 0.5517 C.2 1 noname -0.0118 15 N3 -1.8203 -3.0870 -4.9645 N.2 1 noname -0.2542 16 C12 3.8913 0.2345 1.8941 C.2 1 noname -0.0180 17 C13 5.1497 0.7562 2.3144 C.2 1 noname 0.0746 18 N4 5.5870 0.6521 3.5985 N.2 1 noname -0.2582 19 N5 5.9701 1.4131 1.4439 N.2 1 noname -0.2427 20 C14 6.7626 1.1517 4.0972 C.2 1 noname 0.0577 21 C15 7.1518 1.9171 1.8415 C.2 1 noname 0.1132 22 N6 7.0408 1.0582 5.4507 N.3 1 noname -0.0864 23 C16 7.5904 1.8107 3.1457 C.2 1 noname -0.0166 24 N7 8.0548 2.6277 1.1510 N.3 1 noname 0.0477 25 C17 5.9031 1.1669 6.3767 C.3 1 noname 0.0310 26 C18 8.4257 0.9109 5.9201 C.3 1 noname 0.0310 27 C19 8.8118 2.4760 3.1896 C.2 1 noname 0.0335 28 N8 9.0360 2.9495 1.9456 N.2 1 noname -0.2884 29 C20 7.8311 3.0384 -0.1993 C.3 1 noname -0.0055 30 C21 6.3470 1.6239 7.8098 C.3 1 noname 0.0713 31 C22 8.6119 1.4609 7.3792 C.3 1 noname 0.0713 32 C23 9.1192 3.0250 -1.0952 C.3 1 noname -0.0273 33 C24 7.0013 4.3586 -0.1230 C.3 1 noname -0.0273 34 O2 7.5579 2.4106 7.6836 O.3 1 noname -0.3721 35 C25 6.8181 0.4306 8.6626 C.3 1 noname -0.0229 36 C26 8.3412 0.3594 8.4159 C.3 1 noname -0.0229 37 C27 9.3232 4.3197 -1.9437 C.3 1 noname 0.0032 38 C28 7.9667 5.5490 0.0087 C.3 1 noname 0.0032 39 C29 8.9523 5.6786 -1.2296 C.3 1 noname 0.1684 40 O3 10.1909 6.3196 -0.8806 O.3 1 noname -0.3474 41 O4 8.3856 6.5565 -2.2177 O.3 1 noname -0.3474 42 C30 9.9466 7.7318 -0.8925 C.3 1 noname 0.0737 43 C31 8.7878 7.8940 -1.8774 C.3 1 noname 0.0737 44 H1 -2.0885 -2.2696 -0.4866 H 1 noname 0.1385 45 H2 -0.4605 -1.4155 1.5143 H 1 noname 0.1385 46 H3 -3.4423 -3.0616 -1.9909 H 1 noname 0.0655 47 H4 0.6692 -1.8530 -3.1167 H 1 noname 0.0655 48 H5 1.2004 -1.6136 3.0508 H 1 noname 0.0639 49 H6 1.8988 0.2755 -0.8869 H 1 noname 0.0639 50 H7 -3.8230 -3.6848 -4.4653 H 1 noname 0.0839 51 H8 0.1785 -2.5046 -5.5337 H 1 noname 0.0839 52 H9 3.4163 -0.7379 3.8250 H 1 noname 0.0630 53 H10 4.1035 1.1001 -0.1330 H 1 noname 0.0630 54 H11 5.2770 1.9572 5.9627 H 1 noname 0.0462 55 H12 5.5134 0.1528 6.4649 H 1 noname 0.0462 56 H13 8.6005 -0.1646 5.9515 H 1 noname 0.0462 57 H14 9.0177 1.5401 5.2556 H 1 noname 0.0462 58 H15 9.4747 2.6035 4.0454 H 1 noname 0.0865 59 H16 7.2338 2.2538 -0.6638 H 1 noname 0.0527 60 H17 5.5374 2.1888 8.2718 H 1 noname 0.0616 61 H18 9.5980 1.9190 7.4563 H 1 noname 0.0616 62 H19 9.9617 2.9902 -0.4045 H 1 noname 0.0288 63 H20 8.9719 2.2210 -1.8162 H 1 noname 0.0288 64 H21 6.4926 4.4739 -1.0801 H 1 noname 0.0288 65 H22 6.4234 4.3218 0.8004 H 1 noname 0.0288 66 H23 6.6604 0.6867 9.7103 H 1 noname 0.0294 67 H24 6.3694 -0.4725 8.2489 H 1 noname 0.0294 68 H25 8.5606 -0.5999 7.9470 H 1 noname 0.0294 69 H26 8.8444 0.6418 9.3406 H 1 noname 0.0294 70 H27 10.3956 4.3707 -2.1324 H 1 noname 0.0322 71 H28 8.6270 4.2268 -2.7772 H 1 noname 0.0322 72 H29 7.3357 6.4377 0.0006 H 1 noname 0.0322 73 H30 8.5849 5.3275 0.8787 H 1 noname 0.0322 74 H31 9.6031 8.0036 0.1056 H 1 noname 0.0591 75 H32 10.8351 8.2048 -1.3108 H 1 noname 0.0591 76 H33 9.1699 8.3474 -2.7920 H 1 noname 0.0591 77 H34 7.9473 8.3491 -1.3534 H 1 noname 0.0591 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 31 36 1 40 31 34 1 41 32 37 1 42 33 38 1 43 35 36 1 44 37 39 1 45 38 39 1 46 39 40 1 47 39 41 1 48 40 42 1 49 41 43 1 50 42 43 1 51 3 44 1 52 4 45 1 53 7 46 1 54 8 47 1 55 9 48 1 56 10 49 1 57 11 50 1 58 12 51 1 59 13 52 1 60 14 53 1 61 25 54 1 62 25 55 1 63 26 56 1 64 26 57 1 65 27 58 1 66 29 59 1 67 30 60 1 68 31 61 1 69 32 62 1 70 32 63 1 71 33 64 1 72 33 65 1 73 35 66 1 74 35 67 1 75 36 68 1 76 36 69 1 77 37 70 1 78 37 71 1 79 38 72 1 80 38 73 1 81 42 74 1 82 42 75 1 83 43 76 1 84 43 77 1 @SUBSTRUCTURE 1 noname 1