@MOLECULE 50304679 73 79 1 SMALL USER_CHARGES @ATOM 1 S1 4.5512 -0.2793 -3.5004 S.3 1 noname -0.1973 2 C1 3.5983 1.1637 -3.2160 C.2 1 noname -0.0016 3 C2 5.7376 0.5334 -4.5116 C.2 1 noname 0.0517 4 C3 2.4913 1.3896 -2.3897 C.2 1 noname 0.0731 5 C4 4.2200 2.2114 -3.9058 C.2 1 noname 0.0859 6 C5 5.3558 1.8752 -4.6550 C.2 1 noname 0.0404 7 C6 6.7679 -0.1953 -5.2365 C.3 1 noname 0.0330 8 N1 2.1270 2.6912 -2.2460 N.2 1 noname -0.2329 9 N2 1.8260 0.4675 -1.6562 N.3 1 noname -0.0825 10 N3 3.7475 3.4738 -3.7279 N.2 1 noname -0.2425 11 N4 6.1328 -1.2695 -6.0397 N.3 1 noname -0.2956 12 C7 2.7212 3.7474 -2.8449 C.2 1 noname 0.0789 13 C8 0.3529 0.4782 -1.7066 C.3 1 noname 0.0311 14 C9 2.6398 -0.3510 -0.7545 C.3 1 noname 0.0311 15 C10 7.1555 -2.2270 -6.5337 C.3 1 noname 0.0114 16 C11 5.1034 -0.7509 -6.9917 C.3 1 noname 0.0114 17 C12 2.3141 5.0660 -2.4696 C.2 1 noname -0.0185 18 C13 -0.2592 -0.3439 -0.5265 C.3 1 noname 0.0713 19 C14 1.7670 -1.0837 0.3114 C.3 1 noname 0.0713 20 C15 6.9010 -2.7988 -7.9779 C.3 1 noname 0.0108 21 C16 5.6243 -0.5622 -8.4379 C.3 1 noname 0.0108 22 C17 2.9960 6.1813 -3.0431 C.2 1 noname -0.0118 23 C18 1.2411 5.2538 -1.5257 C.2 1 noname -0.0118 24 O1 0.6284 -0.2426 0.6170 O.3 1 noname -0.3721 25 C19 -0.2322 -1.8466 -0.8562 C.3 1 noname -0.0229 26 C20 1.1109 -2.3431 -0.2784 C.3 1 noname -0.0229 27 N5 6.2891 -1.8123 -8.9508 N.3 1 noname -0.3037 28 C21 2.5883 7.4993 -2.7153 C.2 1 noname -0.0223 29 C22 0.8192 6.5669 -1.1857 C.2 1 noname -0.0223 30 C23 7.2759 -1.4566 -9.9693 C.3 1 noname -0.0132 31 C24 1.5047 7.6533 -1.8021 C.2 1 noname -0.0033 32 N6 1.1168 8.9026 -1.5034 N.3 1 noname -0.1342 33 C25 -0.1617 9.1497 -1.1876 C.2 1 noname 0.0391 34 O2 -0.9931 8.2164 -1.1712 O.2 1 noname -0.2744 35 N7 -0.5491 10.3973 -0.8893 N.3 1 noname -0.0563 36 C26 -1.8945 10.6574 -0.5569 C.3 1 noname 0.0154 37 C27 -2.0679 12.1487 -0.2622 C.3 1 noname -0.0358 38 C28 -1.9769 11.1466 0.8904 C.3 1 noname -0.0358 39 H1 5.8889 2.5863 -5.2860 H 1 noname 0.0657 40 H2 7.2115 0.5114 -5.9379 H 1 noname 0.0489 41 H3 7.3905 -0.6808 -4.4850 H 1 noname 0.0489 42 H4 0.0670 1.5201 -1.5620 H 1 noname 0.0462 43 H5 0.0924 -0.0350 -2.6322 H 1 noname 0.0462 44 H6 3.0874 -1.1147 -1.3905 H 1 noname 0.0462 45 H7 3.2758 0.3577 -0.2240 H 1 noname 0.0462 46 H8 8.0720 -1.6395 -6.5876 H 1 noname 0.0444 47 H9 7.0890 -3.0713 -5.8474 H 1 noname 0.0444 48 H10 4.3401 -1.5277 -7.0366 H 1 noname 0.0444 49 H11 4.8489 0.2426 -6.6224 H 1 noname 0.0444 50 H12 -1.2537 0.0334 -0.2880 H 1 noname 0.0616 51 H13 2.3706 -1.2897 1.1953 H 1 noname 0.0616 52 H14 7.8813 -3.0312 -8.3939 H 1 noname 0.0443 53 H15 6.1543 -3.5855 -7.8700 H 1 noname 0.0443 54 H16 4.7505 -0.4085 -9.0711 H 1 noname 0.0443 55 H17 6.4069 0.1953 -8.3957 H 1 noname 0.0443 56 H18 3.8274 6.0265 -3.7309 H 1 noname 0.0630 57 H19 0.7460 4.3982 -1.0666 H 1 noname 0.0630 58 H20 -1.0353 -2.3250 -0.2956 H 1 noname 0.0294 59 H21 -0.1886 -1.9489 -1.9405 H 1 noname 0.0294 60 H22 1.7286 -2.6810 -1.1105 H 1 noname 0.0294 61 H23 0.8902 -3.0203 0.5467 H 1 noname 0.0294 62 H24 3.0903 8.3636 -3.1501 H 1 noname 0.0639 63 H25 0.0040 6.7339 -0.4817 H 1 noname 0.0639 64 H26 8.1946 -1.1255 -9.4852 H 1 noname 0.0394 65 H27 7.4861 -2.3269 -10.5911 H 1 noname 0.0394 66 H28 6.8825 -0.6524 -10.5911 H 1 noname 0.0394 67 H29 1.7878 9.6574 -1.5163 H 1 noname 0.1384 68 H30 0.1539 11.1221 -0.9142 H 1 noname 0.1326 69 H31 -2.3739 9.9002 -1.1773 H 1 noname 0.0469 70 H32 -1.1844 12.7670 -0.4209 H 1 noname 0.0283 71 H33 -3.0602 12.5559 -0.4564 H 1 noname 0.0283 72 H34 -2.9130 10.9356 1.4074 H 1 noname 0.0283 73 H35 -1.0373 11.1468 1.4428 H 1 noname 0.0283 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 8 12 2 13 9 13 1 14 9 14 1 15 10 12 1 16 11 15 1 17 11 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 17 23 1 25 18 24 1 26 18 25 1 27 19 26 1 28 19 24 1 29 20 27 1 30 21 27 1 31 22 28 1 32 23 29 2 33 25 26 1 34 27 30 1 35 28 31 2 36 29 31 1 37 31 32 1 38 32 33 1 39 33 34 2 40 33 35 1 41 35 36 1 42 36 37 1 43 36 38 1 44 37 38 1 45 6 39 1 46 7 40 1 47 7 41 1 48 13 42 1 49 13 43 1 50 14 44 1 51 14 45 1 52 15 46 1 53 15 47 1 54 16 48 1 55 16 49 1 56 18 50 1 57 19 51 1 58 20 52 1 59 20 53 1 60 21 54 1 61 21 55 1 62 22 56 1 63 23 57 1 64 25 58 1 65 25 59 1 66 26 60 1 67 26 61 1 68 28 62 1 69 29 63 1 70 30 64 1 71 30 65 1 72 30 66 1 73 32 67 1 74 35 68 1 75 36 69 1 76 37 70 1 77 37 71 1 78 38 72 1 79 38 73 1 @SUBSTRUCTURE 1 noname 1