@MOLECULE 245513 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.0166 0.5166 -1.8211 O.2 1 noname -0.2509 2 C1 0.9270 0.6955 -0.5872 C.2 1 noname 0.1307 3 N1 1.6380 0.0233 0.3486 N.3 1 noname -0.1035 4 N2 0.1080 1.5863 0.0074 N.3 1 noname -0.1054 5 C2 1.2875 0.5238 1.5524 C.2 1 noname 0.0297 6 C3 2.5197 -1.0975 0.1696 C.3 1 noname 0.0470 7 C4 0.2939 1.4724 1.3215 C.2 1 noname 0.0326 8 C5 -0.7783 2.4717 -0.6398 C.3 1 noname 0.0008 9 C6 1.7023 0.2589 2.8722 C.2 1 noname 0.0154 10 C7 3.6067 -1.0251 -0.9556 C.3 1 noname 0.0632 11 C8 1.7229 -2.4420 0.1989 C.3 1 noname -0.0322 12 C9 -0.3573 2.1266 2.3813 C.2 1 noname 0.0271 13 C10 1.0123 0.9297 3.9409 C.2 1 noname 0.0415 14 C11 2.7797 -0.5831 3.2023 C.2 1 noname -0.0108 15 O2 3.8315 -2.3093 -1.5974 O.3 1 noname -0.3796 16 C12 1.3841 -3.0061 -1.2023 C.3 1 noname -0.0280 17 N3 0.0312 1.8077 3.6376 N.2 1 noname -0.2397 18 C13 1.2993 0.7820 5.3167 C.2 1 noname -0.0078 19 C14 3.1634 -0.7551 4.5711 C.2 1 noname -0.0326 20 C15 2.6344 -2.9539 -2.1407 C.3 1 noname 0.0468 21 C16 2.3914 -0.0703 5.5881 C.2 1 noname -0.0274 22 C17 4.2988 -1.5952 4.9266 C.2 1 noname -0.0208 23 C18 4.7109 -1.7879 6.2928 C.2 1 noname 0.0165 24 C19 5.0935 -2.2971 3.9439 C.2 1 noname -0.0199 25 N4 5.7786 -2.5873 6.5829 N.2 1 noname -0.2232 26 C20 6.2006 -3.1284 4.2175 C.2 1 noname 0.0074 27 C21 6.5020 -3.2361 5.6036 C.2 1 noname 0.0575 28 O3 7.5439 -4.0086 5.9779 O.3 1 noname -0.2422 29 C22 7.0919 -5.3355 6.2049 C.3 1 noname 0.0563 30 C23 8.2727 -6.2110 6.6291 C.3 1 noname -0.0164 31 C24 7.7856 -7.6406 6.8736 C.3 1 noname -0.0029 32 N5 8.9140 -8.4773 7.2790 N.3 1 noname -0.3196 33 C25 8.4485 -9.8434 7.5127 C.3 1 noname -0.0164 34 H1 3.1050 -0.9479 1.0768 H 1 noname 0.0500 35 H2 -1.3403 3.0332 0.1065 H 1 noname 0.0404 36 H3 -0.2108 3.1628 -1.2630 H 1 noname 0.0404 37 H4 -1.4688 1.9035 -1.2630 H 1 noname 0.0404 38 H5 3.2167 -0.3849 -1.7469 H 1 noname 0.0583 39 H6 4.5565 -0.7843 -0.4782 H 1 noname 0.0583 40 H7 2.3875 -3.1746 0.6570 H 1 noname 0.0284 41 H8 0.7634 -2.2119 0.6621 H 1 noname 0.0284 42 H9 -1.1456 2.8645 2.2323 H 1 noname 0.0857 43 H10 3.3133 -1.0983 2.4035 H 1 noname 0.0636 44 H11 1.1451 -4.0598 -1.0582 H 1 noname 0.0290 45 H12 0.6423 -2.3328 -1.6319 H 1 noname 0.0290 46 H13 0.7285 1.2814 6.0995 H 1 noname 0.0645 47 H14 2.3610 -2.3261 -2.9888 H 1 noname 0.0566 48 H15 2.9441 -3.9861 -2.3043 H 1 noname 0.0566 49 H16 2.6521 -0.2067 6.6377 H 1 noname 0.0629 50 H17 4.1999 -1.3151 7.1315 H 1 noname 0.0846 51 H18 4.8318 -2.1886 2.8914 H 1 noname 0.0631 52 H19 6.7663 -3.6365 3.4364 H 1 noname 0.0667 53 H20 6.4023 -5.2678 7.0463 H 1 noname 0.0573 54 H21 6.7379 -5.6916 5.2374 H 1 noname 0.0573 55 H22 8.9551 -6.2520 5.7801 H 1 noname 0.0303 56 H23 8.6194 -5.8282 7.5890 H 1 noname 0.0303 57 H24 7.1084 -7.6157 7.7274 H 1 noname 0.0428 58 H25 7.4441 -8.0395 5.9185 H 1 noname 0.0428 59 H26 9.8675 -8.1605 7.3817 H 1 noname 0.1218 60 H27 8.3859 -10.0274 8.5852 H 1 noname 0.0391 61 H28 7.4640 -9.9736 7.0635 H 1 noname 0.0391 62 H29 9.1488 -10.5476 7.0635 H 1 noname 0.0391 @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 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 14 43 1 48 16 44 1 49 16 45 1 50 18 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 23 50 1 55 24 51 1 56 26 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1