@MOLECULE 174377 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 4.9905 3.4227 -1.0607 O.3 1 noname -0.3783 2 C1 3.9424 3.7449 -0.1022 C.3 1 noname 0.0625 3 C2 4.5830 2.7009 -2.2655 C.3 1 noname 0.0600 4 C3 3.1814 2.4542 0.3417 C.3 1 noname 0.0380 5 C4 3.5081 1.5990 -2.0192 C.3 1 noname 0.0299 6 N1 3.4619 1.3431 -0.5950 N.3 1 noname -0.0528 7 C5 3.5278 2.2809 1.8394 C.3 1 noname -0.0468 8 C6 3.7495 0.0608 -0.2213 C.2 1 noname 0.0954 9 N2 4.8379 -0.6059 -0.6986 N.2 1 noname -0.2299 10 N3 2.9425 -0.5757 0.6576 N.2 1 noname -0.2366 11 C7 5.1488 -1.8366 -0.2537 C.2 1 noname 0.0515 12 C8 3.1503 -1.8257 1.1101 C.2 1 noname 0.0568 13 N4 6.2652 -2.4643 -0.7187 N.2 1 noname -0.2027 14 C9 4.3331 -2.5035 0.7084 C.2 1 noname -0.0103 15 N5 2.1995 -2.2925 1.9765 N.3 1 noname -0.0852 16 C10 6.6731 -3.7060 -0.2774 C.2 1 noname 0.0303 17 C11 4.7084 -3.7622 1.2160 C.2 1 noname -0.0132 18 C12 2.3280 -2.2573 3.4409 C.3 1 noname 0.0365 19 C13 0.9737 -2.7396 1.3520 C.3 1 noname 0.0284 20 C14 7.8651 -4.2949 -0.8193 C.2 1 noname -0.0198 21 C15 5.8847 -4.3674 0.7280 C.2 1 noname -0.0087 22 C16 0.9759 -1.9004 4.1495 C.3 1 noname 0.0625 23 C17 3.4095 -1.3183 4.0225 C.3 1 noname -0.0469 24 C18 -0.2270 -1.9337 1.9285 C.3 1 noname 0.0599 25 C19 8.9233 -3.4212 -1.2481 C.2 1 noname -0.0030 26 C20 8.0097 -5.7263 -0.9357 C.2 1 noname -0.0213 27 O2 -0.0613 -1.3740 3.2684 O.3 1 noname -0.3783 28 C21 10.0753 -4.0529 -1.7662 C.2 1 noname 0.0053 29 C22 9.1638 -6.3600 -1.4434 C.2 1 noname -0.0264 30 C23 10.1663 -5.4480 -1.8446 C.2 1 noname -0.0495 31 C24 11.2504 -3.5180 -2.2601 C.2 1 noname 0.0268 32 N6 11.3656 -5.7247 -2.3716 N.3 1 noname -0.0150 33 N7 11.9915 -4.6038 -2.6115 N.2 1 noname -0.2950 34 H1 4.4636 4.1397 0.7700 H 1 noname 0.0582 35 H2 3.2391 4.3741 -0.6477 H 1 noname 0.0582 36 H3 4.1209 3.4608 -2.8957 H 1 noname 0.0580 37 H4 5.4882 2.1933 -2.5988 H 1 noname 0.0580 38 H5 2.0952 2.4493 0.2501 H 1 noname 0.0493 39 H6 2.5318 2.0064 -2.2820 H 1 noname 0.0459 40 H7 3.8537 0.6729 -2.4786 H 1 noname 0.0459 41 H8 3.5833 1.2190 2.0789 H 1 noname 0.0247 42 H9 4.4893 2.7508 2.0466 H 1 noname 0.0247 43 H10 2.7551 2.7508 2.4478 H 1 noname 0.0247 44 H11 4.0999 -4.2586 1.9720 H 1 noname 0.0632 45 H12 2.6542 -3.2876 3.5832 H 1 noname 0.0492 46 H13 1.0750 -2.4853 0.2969 H 1 noname 0.0459 47 H14 0.8566 -3.7807 1.6529 H 1 noname 0.0459 48 H15 6.1821 -5.3382 1.1246 H 1 noname 0.0645 49 H16 0.5577 -2.8340 4.5258 H 1 noname 0.0582 50 H17 1.1836 -1.0802 4.8367 H 1 noname 0.0582 51 H18 3.3718 -1.3511 5.1114 H 1 noname 0.0247 52 H19 4.3932 -1.6429 3.6832 H 1 noname 0.0247 53 H20 3.2262 -0.2988 3.6832 H 1 noname 0.0247 54 H21 -0.3451 -1.0571 1.2916 H 1 noname 0.0580 55 H22 -1.0488 -2.6410 2.0402 H 1 noname 0.0580 56 H23 8.8556 -2.3352 -1.1836 H 1 noname 0.0637 57 H24 7.1915 -6.3728 -0.6184 H 1 noname 0.0630 58 H25 9.2698 -7.4423 -1.5179 H 1 noname 0.0643 59 H26 11.5314 -2.4689 -2.3523 H 1 noname 0.0863 60 H27 11.7421 -6.6427 -2.5602 H 1 noname 0.1754 @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 2 38 32 33 1 39 2 34 1 40 2 35 1 41 3 36 1 42 3 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 7 41 1 47 7 42 1 48 7 43 1 49 17 44 1 50 18 45 1 51 19 46 1 52 19 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 24 55 1 61 25 56 1 62 26 57 1 63 29 58 1 64 31 59 1 65 32 60 1 @SUBSTRUCTURE 1 noname 1