@MOLECULE 127487 75 79 1 SMALL USER_CHARGES @ATOM 1 O1 6.7749 0.1165 1.6304 O.2 1 noname -0.2509 2 C1 5.5443 0.3343 1.6599 C.2 1 noname 0.1315 3 N1 4.8790 1.1738 0.8222 N.3 1 noname -0.0966 4 N2 4.6817 -0.2258 2.5236 N.3 1 noname -0.1028 5 C2 3.5738 1.1627 1.1676 C.2 1 noname 0.0660 6 C3 5.4001 1.9087 -0.3150 C.3 1 noname 0.0261 7 C4 3.4753 0.3015 2.2679 C.2 1 noname 0.0538 8 C5 4.9864 -1.1853 3.5109 C.3 1 noname 0.0008 9 C6 2.4277 1.7925 0.6312 C.2 1 noname 0.0536 10 C7 5.6325 3.4233 -0.0215 C.3 1 noname -0.0231 11 C8 6.4978 1.1749 -1.1429 C.3 1 noname -0.0231 12 C9 2.2654 0.1210 2.9638 C.2 1 noname 0.0380 13 N3 2.3841 2.4960 -0.5529 N.2 1 noname -0.2194 14 C10 1.2093 1.5919 1.3697 C.2 1 noname 0.0257 15 C11 6.9291 4.0323 -0.6203 C.3 1 noname 0.0096 16 C12 7.8959 1.6116 -0.6976 C.3 1 noname 0.0096 17 N4 1.1853 0.8078 2.4910 N.2 1 noname -0.2301 18 C13 1.2314 3.0365 -1.0628 C.2 1 noname 0.0247 19 C14 0.0142 2.1860 0.8753 C.2 1 noname 0.0041 20 N5 8.1099 3.1025 -0.6804 N.3 1 noname -0.0280 21 C15 1.2572 3.7119 -2.2774 C.2 1 noname -0.0294 22 C16 0.0147 2.9053 -0.3497 C.2 1 noname -0.0043 23 C17 9.3532 3.6009 -0.7187 C.2 1 noname 0.0526 24 C18 2.4074 4.3836 -2.6749 C.2 1 noname -0.0259 25 C19 0.1327 3.7157 -3.0945 C.2 1 noname -0.0259 26 O2 10.3349 2.8287 -0.7687 O.2 1 noname -0.2515 27 O3 9.5456 4.9370 -0.7034 O.3 1 noname -0.1960 28 C20 2.4331 5.0590 -3.8895 C.2 1 noname -0.0265 29 C21 0.1584 4.3912 -4.3091 C.2 1 noname -0.0265 30 C22 10.8631 5.4652 -0.7440 C.3 1 noname 0.0710 31 C23 1.3086 5.0628 -4.7066 C.2 1 noname -0.0118 32 C24 10.8009 6.9937 -0.7158 C.3 1 noname -0.0357 33 C25 11.6508 4.9644 0.4683 C.3 1 noname -0.0357 34 C26 11.5570 5.0066 -2.0281 C.3 1 noname -0.0357 35 N6 1.3334 5.7140 -5.8775 N.3 1 noname -0.1356 36 C27 2.1056 6.7992 -6.0243 C.2 1 noname 0.0382 37 O4 2.1287 7.4067 -7.1166 O.2 1 noname -0.2747 38 N7 2.8529 7.2334 -5.0003 N.3 1 noname -0.0587 39 C28 3.6654 8.3753 -5.1549 C.3 1 noname 0.0011 40 C29 4.4083 8.6535 -3.8466 C.3 1 noname -0.0521 41 H1 4.5271 1.8591 -0.9657 H 1 noname 0.0477 42 H2 4.8471 -0.7467 4.4990 H 1 noname 0.0404 43 H3 4.3255 -2.0448 3.3984 H 1 noname 0.0404 44 H4 6.0220 -1.5062 3.3984 H 1 noname 0.0404 45 H5 4.8134 3.9456 -0.5158 H 1 noname 0.0296 46 H6 5.7520 3.4963 1.0595 H 1 noname 0.0296 47 H7 6.4192 0.1149 -0.9013 H 1 noname 0.0296 48 H8 6.3898 1.5081 -2.1751 H 1 noname 0.0296 49 H9 2.1685 -0.5259 3.8357 H 1 noname 0.0857 50 H10 6.7023 4.2639 -1.6610 H 1 noname 0.0437 51 H11 7.2332 4.8268 0.0610 H 1 noname 0.0437 52 H12 7.9935 1.2938 0.3405 H 1 noname 0.0437 53 H13 8.5843 1.2296 -1.4515 H 1 noname 0.0437 54 H14 -0.9122 2.0890 1.4414 H 1 noname 0.0646 55 H15 -0.9029 3.3490 -0.7360 H 1 noname 0.0646 56 H16 3.2892 4.3806 -2.0341 H 1 noname 0.0630 57 H17 -0.7693 3.1890 -2.7828 H 1 noname 0.0630 58 H18 3.3351 5.5857 -4.2012 H 1 noname 0.0639 59 H19 -0.7233 4.3941 -4.9498 H 1 noname 0.0639 60 H20 10.7869 7.3377 0.3184 H 1 noname 0.0259 61 H21 11.6750 7.4023 -1.2228 H 1 noname 0.0259 62 H22 9.8965 7.3299 -1.2228 H 1 noname 0.0259 63 H23 11.6546 3.8744 0.4741 H 1 noname 0.0259 64 H24 12.6758 5.3310 0.4122 H 1 noname 0.0259 65 H25 11.1833 5.3310 1.3821 H 1 noname 0.0259 66 H26 11.5754 3.9173 -2.0620 H 1 noname 0.0259 67 H27 11.0121 5.3879 -2.8917 H 1 noname 0.0259 68 H28 12.5780 5.3879 -2.0454 H 1 noname 0.0259 69 H29 0.7702 5.3867 -6.6493 H 1 noname 0.1384 70 H30 2.8051 6.7139 -4.1355 H 1 noname 0.1323 71 H31 4.4010 8.1056 -5.9126 H 1 noname 0.0430 72 H32 2.9744 9.1988 -5.3349 H 1 noname 0.0430 73 H33 4.6770 7.7090 -3.3735 H 1 noname 0.0243 74 H34 5.3125 9.2248 -4.0566 H 1 noname 0.0243 75 H35 3.7647 9.2248 -3.1777 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 30 33 1 38 30 34 1 39 31 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 38 39 1 44 39 40 1 45 6 41 1 46 8 42 1 47 8 43 1 48 8 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 12 49 1 54 15 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 19 54 1 59 22 55 1 60 24 56 1 61 25 57 1 62 28 58 1 63 29 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @SUBSTRUCTURE 1 noname 1