@MOLECULE 174371 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 5.0308 2.5177 -0.8925 O.3 1 noname -0.3727 2 C1 4.3055 2.9799 0.2981 C.3 1 noname 0.0684 3 C2 4.3744 2.2944 -2.1869 C.3 1 noname 0.0684 4 C3 2.7780 2.6619 0.2964 C.3 1 noname 0.0322 5 C4 4.4734 4.4992 0.4429 C.3 1 noname -0.0374 6 C5 2.8413 2.5214 -2.1903 C.3 1 noname 0.0322 7 C6 5.0183 3.1388 -3.2876 C.3 1 noname -0.0374 8 N1 2.3762 2.0165 -0.9327 N.3 1 noname -0.0544 9 C7 1.6415 0.8704 -0.9196 C.2 1 noname 0.0952 10 N2 1.9938 -0.1992 -1.6852 N.2 1 noname -0.2302 11 N3 0.5436 0.7576 -0.1462 N.2 1 noname -0.2368 12 C8 1.3146 -1.3630 -1.6800 C.2 1 noname 0.0513 13 C9 -0.2237 -0.3696 -0.1232 C.2 1 noname 0.0566 14 N4 1.7714 -2.4094 -2.4380 N.2 1 noname -0.2042 15 C10 0.1477 -1.5098 -0.8782 C.2 1 noname -0.0116 16 N5 -1.3687 -0.2483 0.5610 N.3 1 noname -0.0852 17 C11 1.1547 -3.6317 -2.4687 C.2 1 noname 0.0301 18 C12 -0.5198 -2.7702 -0.9171 C.2 1 noname -0.0135 19 C13 -1.4700 -0.6738 1.9292 C.3 1 noname 0.0365 20 C14 -2.3939 0.5098 -0.0852 C.3 1 noname 0.0284 21 C15 1.6793 -4.6581 -3.2456 C.2 1 noname -0.0415 22 C16 -0.0192 -3.8467 -1.7065 C.2 1 noname -0.0100 23 C17 -2.3860 0.2714 2.8008 C.3 1 noname 0.0625 24 C18 -0.0721 -0.7409 2.5473 C.3 1 noname -0.0469 25 C19 -2.6675 1.7947 0.7620 C.3 1 noname 0.0599 26 C20 3.0480 -4.7230 -3.4791 C.2 1 noname -0.0231 27 C21 0.8352 -5.6195 -3.7890 C.2 1 noname -0.0231 28 O2 -2.6489 1.5964 2.2179 O.3 1 noname -0.3783 29 C22 3.5726 -5.7493 -4.2560 C.2 1 noname -0.0222 30 C23 1.3598 -6.6458 -4.5659 C.2 1 noname -0.0222 31 C24 2.7285 -6.7107 -4.7994 C.2 1 noname 0.0098 32 O3 3.2380 -7.7075 -5.5539 O.3 1 noname -0.2764 33 C25 3.2653 -7.3042 -6.9152 C.3 1 noname 0.0423 34 H1 4.7890 2.4168 1.0963 H 1 noname 0.0613 35 H2 4.5654 1.2327 -2.3431 H 1 noname 0.0613 36 H3 2.5917 1.9234 1.0761 H 1 noname 0.0462 37 H4 2.2413 3.6105 0.3047 H 1 noname 0.0462 38 H5 4.5025 4.7624 1.5002 H 1 noname 0.0257 39 H6 5.4031 4.8091 -0.0344 H 1 noname 0.0257 40 H7 3.6339 5.0047 -0.0344 H 1 noname 0.0257 41 H8 2.6444 3.5935 -2.1825 H 1 noname 0.0462 42 H9 2.3941 1.8908 -2.9587 H 1 noname 0.0462 43 H10 5.4577 2.4825 -4.0388 H 1 noname 0.0257 44 H11 4.2598 3.7678 -3.7536 H 1 noname 0.0257 45 H12 5.7962 3.7678 -2.8548 H 1 noname 0.0257 46 H13 -1.4288 -2.9132 -0.3329 H 1 noname 0.0632 47 H14 -1.9136 -1.6652 1.8368 H 1 noname 0.0492 48 H15 -1.9717 0.8115 -1.0438 H 1 noname 0.0459 49 H16 -3.2833 -0.1196 -0.0554 H 1 noname 0.0459 50 H17 -0.5231 -4.8131 -1.7269 H 1 noname 0.0645 51 H18 -3.3688 -0.1974 2.8513 H 1 noname 0.0582 52 H19 -1.8375 0.4876 3.7176 H 1 noname 0.0582 53 H20 -0.1547 -0.7369 3.6341 H 1 noname 0.0247 54 H21 0.4247 -1.6557 2.2240 H 1 noname 0.0247 55 H22 0.5099 0.1222 2.2240 H 1 noname 0.0247 56 H23 -1.8402 2.4786 0.5723 H 1 noname 0.0580 57 H24 -3.6902 2.1028 0.5447 H 1 noname 0.0580 58 H25 3.7099 -3.9690 -3.0530 H 1 noname 0.0630 59 H26 -0.2381 -5.5686 -3.6059 H 1 noname 0.0630 60 H27 4.6459 -5.8002 -4.4391 H 1 noname 0.0650 61 H28 0.6979 -7.3998 -4.9920 H 1 noname 0.0650 62 H29 3.2781 -8.1864 -7.5552 H 1 noname 0.0535 63 H30 2.3795 -6.7084 -7.1354 H 1 noname 0.0535 64 H31 4.1591 -6.7084 -7.0998 H 1 noname 0.0535 @BOND 1 2 1 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 2 20 19 16 1 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 19 24 1 27 20 25 1 28 21 26 2 29 21 27 1 30 23 28 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 2 34 1 39 3 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 27 59 1 64 29 60 1 65 30 61 1 66 33 62 1 67 33 63 1 68 33 64 1 @SUBSTRUCTURE 1 noname 1