@MOLECULE 245506 66 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.5301 6.3382 5.6770 O.2 1 noname -0.2509 2 C1 1.7383 5.3766 5.7810 C.2 1 noname 0.1307 3 N1 2.0055 4.1098 5.3815 N.3 1 noname -0.1035 4 N2 0.4980 5.4550 6.3069 N.3 1 noname -0.1054 5 C2 0.8964 3.3775 5.6456 C.2 1 noname 0.0297 6 C3 3.2326 3.6278 4.7871 C.3 1 noname 0.0470 7 C4 -0.0383 4.2346 6.2112 C.2 1 noname 0.0326 8 C5 -0.1137 6.6025 6.8520 C.3 1 noname 0.0008 9 C6 0.5770 1.9935 5.5278 C.2 1 noname 0.0154 10 C7 3.2422 3.6510 3.2246 C.3 1 noname 0.0632 11 C8 4.6067 4.1568 5.3243 C.3 1 noname -0.0322 12 C9 -1.3321 3.8150 6.5940 C.2 1 noname 0.0271 13 C10 -0.7630 1.5852 5.8536 C.2 1 noname 0.0415 14 C11 1.5569 1.0143 5.3065 C.2 1 noname -0.0108 15 O2 4.3909 2.9152 2.7116 O.3 1 noname -0.3796 16 C12 5.8379 3.4521 4.6865 C.3 1 noname -0.0280 17 N3 -1.6383 2.5060 6.3639 N.2 1 noname -0.2397 18 C13 -1.1836 0.2301 5.7688 C.2 1 noname -0.0078 19 C14 1.2526 -0.3717 5.5172 C.2 1 noname -0.0326 20 C15 5.6838 3.4384 3.1340 C.3 1 noname 0.0468 21 C16 -0.1449 -0.7308 5.6042 C.2 1 noname -0.0274 22 C17 2.3634 -1.2904 5.8300 C.2 1 noname -0.0208 23 C18 2.1077 -2.6470 6.2220 C.2 1 noname 0.0165 24 C19 3.7466 -0.8557 5.8946 C.2 1 noname -0.0199 25 N4 3.1558 -3.4441 6.6009 N.2 1 noname -0.2232 26 C20 4.8267 -1.6699 6.2982 C.2 1 noname 0.0074 27 C21 4.4644 -3.0127 6.6213 C.2 1 noname 0.0575 28 O3 5.4391 -3.9026 6.9809 O.3 1 noname -0.2422 29 C22 5.8837 -4.5675 5.7995 C.3 1 noname 0.0563 30 C23 7.0114 -5.5035 6.2085 C.3 1 noname -0.0161 31 C24 7.4774 -6.2302 4.9655 C.3 1 noname 0.0004 32 N5 8.5874 -7.1583 5.3825 N.3 1 noname -0.3030 33 C25 8.9606 -8.0188 4.2485 C.3 1 noname -0.0006 34 C26 8.0948 -8.3434 6.1216 C.3 1 noname -0.0006 35 C27 8.4809 -9.2689 4.9788 C.3 1 noname -0.0275 36 H1 3.0818 2.6313 5.2023 H 1 noname 0.0500 37 H2 -0.0845 6.5477 7.9402 H 1 noname 0.0404 38 H3 0.4205 7.4922 6.5185 H 1 noname 0.0404 39 H4 -1.1502 6.6548 6.5185 H 1 noname 0.0404 40 H5 2.3685 3.0990 2.8781 H 1 noname 0.0583 41 H6 3.3961 4.6825 2.9079 H 1 noname 0.0583 42 H7 4.6697 5.1999 5.0144 H 1 noname 0.0284 43 H8 4.6349 3.9002 6.3833 H 1 noname 0.0284 44 H9 -2.0676 4.4774 7.0505 H 1 noname 0.0857 45 H10 2.5464 1.3277 4.9737 H 1 noname 0.0636 46 H11 6.7057 4.0719 4.9120 H 1 noname 0.0290 47 H12 5.8098 2.4133 5.0154 H 1 noname 0.0290 48 H13 -2.2345 -0.0538 5.8262 H 1 noname 0.0645 49 H14 6.4144 2.7319 2.7399 H 1 noname 0.0566 50 H15 5.6908 4.4748 2.7964 H 1 noname 0.0566 51 H16 -0.4304 -1.7810 5.5425 H 1 noname 0.0629 52 H17 1.1061 -3.0769 6.2320 H 1 noname 0.0846 53 H18 3.9951 0.1686 5.6166 H 1 noname 0.0631 54 H19 5.8487 -1.2952 6.3552 H 1 noname 0.0667 55 H20 5.0442 -5.1722 5.4565 H 1 noname 0.0573 56 H21 6.2983 -3.7940 5.1529 H 1 noname 0.0573 57 H22 7.8410 -4.8822 6.5460 H 1 noname 0.0303 58 H23 6.5844 -6.2520 6.8758 H 1 noname 0.0303 59 H24 6.6499 -6.8514 4.6229 H 1 noname 0.0431 60 H25 7.9132 -5.4864 4.2984 H 1 noname 0.0431 61 H26 8.3225 -7.8028 3.3916 H 1 noname 0.0431 62 H27 10.0442 -8.0312 4.1316 H 1 noname 0.0431 63 H28 8.7209 -8.5274 6.9947 H 1 noname 0.0431 64 H29 7.0112 -8.2946 6.2286 H 1 noname 0.0431 65 H30 7.5996 -9.6953 4.4995 H 1 noname 0.0292 66 H31 9.3160 -9.9125 5.2552 H 1 noname 0.0292 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 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 1 14 9 14 2 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 2 19 13 17 1 20 14 19 1 21 15 20 1 22 16 20 1 23 18 21 1 24 19 22 1 25 19 21 2 26 22 23 2 27 22 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 14 45 1 51 16 46 1 52 16 47 1 53 18 48 1 54 20 49 1 55 20 50 1 56 21 51 1 57 23 52 1 58 24 53 1 59 26 54 1 60 29 55 1 61 29 56 1 62 30 57 1 63 30 58 1 64 31 59 1 65 31 60 1 66 33 61 1 67 33 62 1 68 34 63 1 69 34 64 1 70 35 65 1 71 35 66 1 @SUBSTRUCTURE 1 noname 1