@MOLECULE 136427 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1969 -4.2436 1.6680 O.2 1 noname -0.2293 2 C1 -0.4657 -4.3821 0.6637 C.2 1 noname 0.1401 3 O2 0.5408 -5.3585 0.4204 O.3 1 noname -0.1849 4 N1 -0.4281 -3.6023 -0.5287 N.3 1 noname -0.0698 5 C2 0.3047 -5.7137 -0.9421 C.3 1 noname 0.0746 6 C3 -0.2669 -2.2171 -0.5434 C.2 1 noname 0.0801 7 C4 -0.4370 -4.5538 -1.6042 C.3 1 noname 0.0523 8 N2 -0.6688 -1.5325 0.5841 N.2 1 noname -0.1912 9 C5 0.3124 -1.4982 -1.6403 C.2 1 noname 0.0215 10 C6 0.2208 -4.3435 -2.9920 C.3 1 noname -0.0281 11 C7 -0.5069 -0.1876 0.6400 C.2 1 noname 0.0194 12 C8 0.4594 -0.1039 -1.5520 C.2 1 noname -0.0351 13 C9 -0.0073 -5.5843 -3.8578 C.3 1 noname -0.0612 14 C10 1.7231 -4.1143 -2.8149 C.3 1 noname -0.0612 15 N3 0.0342 0.4870 -0.4018 N.3 1 noname -0.0587 16 C11 -0.8110 0.7201 1.6442 C.2 1 noname 0.0612 17 N4 0.0927 1.7490 -0.1577 N.2 1 noname -0.2971 18 C12 -1.3844 0.4386 2.9153 C.2 1 noname -0.0156 19 C13 -0.4099 1.9401 1.0761 C.2 1 noname 0.0444 20 C14 -1.6169 1.5314 3.8177 C.2 1 noname -0.0226 21 C15 -1.6945 -0.9201 3.2592 C.2 1 noname -0.0226 22 C16 -2.1503 1.2738 5.0940 C.2 1 noname -0.0104 23 C17 -2.2220 -1.1989 4.5258 C.2 1 noname -0.0104 24 C18 -2.4534 -0.0932 5.4048 C.2 1 noname -0.0068 25 C19 -3.2276 -0.3961 6.5374 C.2 1 noname 0.0910 26 N5 -3.4240 -1.6351 7.0371 N.2 1 noname -0.2775 27 N6 -4.0542 0.4748 7.1445 N.2 1 noname -0.1837 28 N7 -4.4674 -1.5705 7.7865 N.3 1 noname -0.0024 29 C20 -4.8763 -0.2934 7.8670 C.2 1 noname -0.0062 30 C21 -5.0845 -2.6670 8.4230 C.3 1 noname -0.0082 31 C22 -5.5431 -3.6766 7.3689 C.3 1 noname 0.0610 32 O3 -6.1646 -4.7808 8.0099 O.3 1 noname -0.3945 33 H1 1.2878 -5.7989 -1.4051 H 1 noname 0.0590 34 H2 -0.3623 -6.5754 -0.9167 H 1 noname 0.0590 35 H3 -1.4948 -4.5554 -1.8671 H 1 noname 0.0504 36 H4 0.6415 -2.0127 -2.5431 H 1 noname 0.0670 37 H5 -0.2165 -3.4770 -3.4879 H 1 noname 0.0314 38 H6 0.8898 0.5004 -2.3507 H 1 noname 0.0815 39 H7 -0.1665 -6.4508 -3.2160 H 1 noname 0.0234 40 H8 -0.8842 -5.4321 -4.4870 H 1 noname 0.0234 41 H9 0.8664 -5.7538 -4.4870 H 1 noname 0.0234 42 H10 1.9623 -4.0779 -1.7521 H 1 noname 0.0234 43 H11 2.2729 -4.9307 -3.2832 H 1 noname 0.0234 44 H12 2.0044 -3.1711 -3.2832 H 1 noname 0.0234 45 H13 -0.4806 2.9239 1.5402 H 1 noname 0.0864 46 H14 -1.3881 2.5584 3.5333 H 1 noname 0.0629 47 H15 -1.5296 -1.7393 2.5592 H 1 noname 0.0629 48 H16 -2.3189 2.0861 5.8010 H 1 noname 0.0630 49 H17 -2.4420 -2.2270 4.8136 H 1 noname 0.0630 50 H18 -5.7390 0.0633 8.4296 H 1 noname 0.1031 51 H19 -4.3006 -3.1322 9.0207 H 1 noname 0.0514 52 H20 -5.9699 -2.2574 8.9092 H 1 noname 0.0514 53 H21 -6.3258 -3.2090 6.7715 H 1 noname 0.0580 54 H22 -4.6565 -4.0838 6.8830 H 1 noname 0.0580 55 H23 -6.1043 -4.6736 8.9620 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 19 2 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 2 30 25 27 1 31 26 28 1 32 27 29 2 33 28 30 1 34 28 29 1 35 30 31 1 36 31 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 14 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1