@MOLECULE 61 65 1 SMALL USER_CHARGES @ATOM 1 C1 2.2583 -3.6603 1.3436 C.3 1 noname -0.0135 2 N1 1.7690 -2.2502 1.3740 N.3 1 noname -0.3070 3 C2 2.6597 -1.3118 0.6226 C.3 1 noname -0.0135 4 C3 1.3977 -1.8020 2.7572 C.3 1 noname 0.0217 5 C4 0.5873 -0.4878 2.7871 C.3 1 noname 0.0661 6 O1 0.0253 -0.2975 4.1015 O.3 1 noname -0.2731 7 C5 -0.6363 0.8939 4.2295 C.2 1 noname 0.0072 8 C6 -0.0626 1.9188 5.0072 C.2 1 noname -0.0206 9 C7 -0.7225 3.1539 5.1566 C.2 1 noname -0.0228 10 C8 -1.9580 3.3853 4.5083 C.2 1 noname -0.0360 11 C9 -2.5322 2.3498 3.7335 C.2 1 noname -0.0228 12 C10 -1.8843 1.1094 3.6099 C.2 1 noname -0.0206 13 C11 -2.6275 4.6213 4.6204 C.2 1 noname -0.0346 14 N2 -3.3676 5.1817 3.6508 N.2 1 noname -0.2224 15 C12 -3.8670 6.3104 4.1018 C.2 1 noname 0.0196 16 C13 -4.6347 7.1372 3.3170 C.2 1 noname -0.0064 17 C14 -4.3659 8.5265 3.2202 C.2 1 noname -0.0301 18 C15 -5.1475 9.3510 2.3819 C.2 1 noname -0.0284 19 C16 -6.1715 8.7963 1.6329 C.2 1 noname 0.0098 20 C17 -7.0132 9.3921 0.7813 C.2 1 noname 0.1027 21 C18 -7.9150 8.4320 0.1722 C.3 1 noname -0.0022 22 C19 -7.5307 7.0749 0.8062 C.3 1 noname -0.0215 23 C20 -6.4371 7.4549 1.7008 C.2 1 noname -0.0227 24 C21 -5.6980 6.6011 2.5449 C.2 1 noname -0.0256 25 N3 -7.0060 10.6644 0.5379 N.2 1 noname -0.0567 26 O2 -7.7712 11.2134 -0.1528 O.2 1 noname -0.1827 27 C22 -3.4740 6.4573 5.4103 C.2 1 noname -0.0367 28 C23 -3.8172 7.4307 6.3146 C.2 1 noname -0.0225 29 C24 -2.8606 8.2929 6.8093 C.2 1 noname -0.0397 30 C25 -3.2210 9.2573 7.6808 C.2 1 noname -0.1090 31 N4 -4.5065 9.3675 8.0620 N.3 1 noname -0.0667 32 C26 -5.4532 8.5268 7.6074 C.2 1 noname -0.1090 33 C27 -5.1233 7.5475 6.7416 C.2 1 noname -0.0397 34 N5 -2.6770 5.4189 5.6961 N.3 1 noname -0.0080 35 H1 2.3842 -4.0233 2.3636 H 1 noname 0.0394 36 H2 1.5331 -4.2854 0.8225 H 1 noname 0.0394 37 H3 3.2147 -3.7019 0.8225 H 1 noname 0.0394 38 H4 3.2313 -0.7096 1.3288 H 1 noname 0.0394 39 H5 3.3439 -1.8838 -0.0042 H 1 noname 0.0394 40 H6 2.0528 -0.6584 -0.0042 H 1 noname 0.0394 41 H7 0.7387 -2.5790 3.1446 H 1 noname 0.0454 42 H8 2.3440 -1.5916 3.2556 H 1 noname 0.0454 43 H9 1.2832 0.3389 2.6441 H 1 noname 0.0585 44 H10 -0.2655 -0.6042 2.1183 H 1 noname 0.0585 45 H11 0.8977 1.7551 5.4963 H 1 noname 0.0650 46 H12 -0.2762 3.9324 5.7752 H 1 noname 0.0631 47 H13 -3.4838 2.5093 3.2265 H 1 noname 0.0631 48 H14 -2.3513 0.3121 3.0317 H 1 noname 0.0650 49 H15 -3.5507 8.9648 3.7959 H 1 noname 0.0629 50 H16 -4.9591 10.4224 2.3126 H 1 noname 0.0629 51 H17 -8.9218 8.6969 0.4951 H 1 noname 0.0337 52 H18 -7.6734 8.4032 -0.8903 H 1 noname 0.0337 53 H19 -8.3554 6.7242 1.4266 H 1 noname 0.0320 54 H20 -7.1140 6.4261 0.0358 H 1 noname 0.0320 55 H21 -5.9453 5.5410 2.5998 H 1 noname 0.0632 56 H22 -1.8156 8.2119 6.5104 H 1 noname 0.0639 57 H23 -2.4747 9.9463 8.0763 H 1 noname 0.0752 58 H24 -4.7677 10.1003 8.7061 H 1 noname 0.1330 59 H25 -6.4852 8.6388 7.9398 H 1 noname 0.0752 60 H26 -5.8974 6.8635 6.3936 H 1 noname 0.0639 61 H27 -2.1967 5.2643 6.5710 H 1 noname 0.1358 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 2 12 7 12 1 13 10 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 2 21 20 21 1 22 21 22 1 23 22 23 1 24 19 23 1 25 23 24 2 26 16 24 1 27 20 25 1 28 25 26 2 29 15 27 1 30 27 28 2 31 28 29 1 32 29 30 2 33 30 31 1 34 31 32 1 35 32 33 2 36 28 33 1 37 27 34 1 38 13 34 1 39 1 35 1 40 1 36 1 41 1 37 1 42 3 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 4 42 1 47 5 43 1 48 5 44 1 49 8 45 1 50 9 46 1 51 11 47 1 52 12 48 1 53 17 49 1 54 18 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 24 55 1 60 29 56 1 61 30 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1