@MOLECULE 50343774 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.7397 -2.5993 9.2181 O.2 1 noname -0.2747 2 C1 5.9418 -2.4310 8.2707 C.2 1 noname 0.0382 3 N1 4.6407 -2.7075 8.4334 N.3 1 noname -0.1343 4 N2 6.3875 -1.9742 7.0925 N.3 1 noname -0.0587 5 C2 3.7854 -2.5272 7.4177 C.2 1 noname -0.0036 6 C3 7.5057 -1.1166 7.0462 C.3 1 noname 0.0011 7 C4 4.2743 -2.6825 6.0812 C.2 1 noname -0.0223 8 C5 2.4286 -2.1889 7.7234 C.2 1 noname -0.0223 9 C6 7.8037 -0.7451 5.5922 C.3 1 noname -0.0521 10 C7 3.3553 -2.4842 5.0021 C.2 1 noname -0.0121 11 C8 1.5271 -1.9951 6.6302 C.2 1 noname -0.0121 12 C9 1.9934 -2.1394 5.2655 C.2 1 noname -0.0185 13 C10 1.1271 -1.9433 4.1570 C.2 1 noname 0.0741 14 N3 -0.1415 -1.5776 4.3956 N.2 1 noname -0.2279 15 N4 1.4883 -2.0844 2.8518 N.2 1 noname -0.2405 16 C11 -1.0778 -1.4160 3.4431 C.2 1 noname 0.0586 17 C12 0.5991 -1.8666 1.8382 C.2 1 noname 0.0443 18 N5 -2.2892 -1.2017 3.9175 N.3 1 noname -0.0871 19 C13 -0.7191 -1.5669 2.0963 C.2 1 noname 0.0162 20 C14 0.8351 -1.8009 0.4034 C.3 1 noname 0.1105 21 C15 -2.7253 0.1581 4.1295 C.3 1 noname 0.0365 22 C16 -2.8785 -2.4016 4.4508 C.3 1 noname 0.0284 23 C17 -1.4824 -1.4315 0.8677 C.3 1 noname 0.0781 24 O2 -0.4472 -1.3976 -0.1475 O.3 1 noname -0.3639 25 C18 1.9017 -0.7229 0.1174 C.3 1 noname 0.0050 26 C19 1.2975 -3.1441 -0.1918 C.3 1 noname -0.0299 27 C20 -3.7021 0.2066 5.3305 C.3 1 noname 0.0625 28 C21 -3.4353 0.6676 2.8737 C.3 1 noname -0.0469 29 C22 -2.9983 -2.1263 5.9776 C.3 1 noname 0.0599 30 C23 1.4036 0.6335 0.6204 C.3 1 noname 0.0463 31 O3 -3.5026 -0.8036 6.3578 O.3 1 noname -0.3783 32 O4 2.3850 1.6254 0.3573 O.3 1 noname -0.3961 33 H1 4.3048 -3.0519 9.3214 H 1 noname 0.1384 34 H2 5.8939 -2.2683 6.2618 H 1 noname 0.1323 35 H3 7.1980 -0.2126 7.5717 H 1 noname 0.0430 36 H4 8.3394 -1.7091 7.4232 H 1 noname 0.0430 37 H5 5.3151 -2.9441 5.8907 H 1 noname 0.0639 38 H6 2.0928 -2.0822 8.7549 H 1 noname 0.0639 39 H7 7.9246 -1.6538 5.0025 H 1 noname 0.0243 40 H8 6.9776 -0.1585 5.1905 H 1 noname 0.0243 41 H9 8.7213 -0.1585 5.5478 H 1 noname 0.0243 42 H10 3.6951 -2.5964 3.9725 H 1 noname 0.0630 43 H11 0.4881 -1.7383 6.8366 H 1 noname 0.0630 44 H12 -1.8221 0.7370 4.3223 H 1 noname 0.0492 45 H13 -3.8785 -2.4750 4.0233 H 1 noname 0.0459 46 H14 -2.1567 -3.2023 4.2896 H 1 noname 0.0459 47 H15 -2.0667 -2.3409 0.7272 H 1 noname 0.0620 48 H16 -1.9787 -0.4612 0.8797 H 1 noname 0.0620 49 H17 2.7767 -0.9755 0.7163 H 1 noname 0.0323 50 H18 1.9878 -0.6413 -0.9661 H 1 noname 0.0323 51 H19 1.5359 -3.8364 0.6156 H 1 noname 0.0264 52 H20 0.5005 -3.5629 -0.8061 H 1 noname 0.0264 53 H21 2.1835 -2.9834 -0.8061 H 1 noname 0.0264 54 H22 -3.5157 1.1489 5.8457 H 1 noname 0.0582 55 H23 -4.6940 -0.0109 4.9342 H 1 noname 0.0582 56 H24 -3.7723 -0.1803 2.2775 H 1 noname 0.0247 57 H25 -4.2944 1.2732 3.1624 H 1 noname 0.0247 58 H26 -2.7449 1.2732 2.2864 H 1 noname 0.0247 59 H27 -3.7502 -2.8171 6.3592 H 1 noname 0.0580 60 H28 -1.9845 -2.1491 6.3773 H 1 noname 0.0580 61 H29 0.5363 0.9170 0.0241 H 1 noname 0.0564 62 H30 1.3252 0.5828 1.7064 H 1 noname 0.0564 63 H31 2.7241 1.9682 1.1874 H 1 noname 0.2100 @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 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 20 17 1 21 17 19 1 22 21 18 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 20 26 1 28 21 27 1 29 21 28 1 30 22 29 1 31 23 24 1 32 25 30 1 33 27 31 1 34 29 31 1 35 30 32 1 36 3 33 1 37 4 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 11 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 32 63 1 @SUBSTRUCTURE 1 noname 1