@MOLECULE 136395 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1387 -4.2423 1.5690 O.2 1 noname -0.2716 2 C1 -0.3946 -4.3640 0.5720 C.2 1 noname 0.0492 3 N1 -0.3477 -3.5781 -0.6177 N.3 1 noname -0.0953 4 N2 0.6555 -5.3488 0.3192 N.3 1 noname -0.0549 5 C2 -0.2063 -2.1896 -0.6119 C.2 1 noname 0.0793 6 C3 -0.3283 -4.5139 -1.7117 C.3 1 noname 0.0402 7 C4 0.4464 -5.6769 -1.0941 C.3 1 noname 0.0209 8 N3 -0.6287 -1.5290 0.5226 N.2 1 noname -0.1935 9 C5 0.3688 -1.4425 -1.6914 C.2 1 noname 0.0194 10 C6 0.3181 -4.2584 -3.0966 C.3 1 noname -0.0292 11 C7 -0.4900 -0.1835 0.6027 C.2 1 noname 0.0193 12 C8 0.4909 -0.0470 -1.5794 C.2 1 noname -0.0355 13 C9 0.1289 -5.4911 -3.9829 C.3 1 noname -0.0612 14 C10 1.8125 -3.9826 -2.9188 C.3 1 noname -0.0612 15 N4 0.0467 0.5184 -0.4229 N.3 1 noname -0.0601 16 C11 -0.8169 0.7000 1.6217 C.2 1 noname 0.0611 17 N5 0.0805 1.7767 -0.1556 N.2 1 noname -0.2973 18 C12 -1.3934 0.3849 2.8837 C.2 1 noname -0.0157 19 C13 -0.4341 1.9367 1.0784 C.2 1 noname 0.0443 20 C14 -1.6517 1.4573 3.8039 C.2 1 noname -0.0226 21 C15 -1.6813 -0.9851 3.2017 C.2 1 noname -0.0226 22 C16 -2.1888 1.1676 5.0718 C.2 1 noname -0.0105 23 C17 -2.2122 -1.2955 4.4597 C.2 1 noname -0.0105 24 C18 -2.4691 -0.2099 5.3568 C.2 1 noname -0.0068 25 C19 -3.2449 -0.5467 6.4788 C.2 1 noname 0.0894 26 N6 -3.4223 -1.7975 6.9550 N.2 1 noname -0.2830 27 N7 -4.0912 0.2983 7.0953 N.2 1 noname -0.1855 28 N8 -4.4717 -1.7651 7.6979 N.3 1 noname -0.0100 29 C20 -4.9041 -0.4971 7.7981 C.2 1 noname -0.0112 30 H1 1.3490 -5.7104 0.9583 H 1 noname 0.1324 31 H2 -1.3897 -4.5353 -1.9591 H 1 noname 0.0493 32 H3 1.4329 -5.7074 -1.5567 H 1 noname 0.0450 33 H4 -0.1943 -6.5585 -1.1183 H 1 noname 0.0450 34 H5 0.7140 -1.9368 -2.5994 H 1 noname 0.0670 35 H6 -0.1492 -3.3985 -3.5763 H 1 noname 0.0314 36 H7 0.9167 0.5773 -2.3650 H 1 noname 0.0815 37 H8 -0.0063 -6.3723 -3.3558 H 1 noname 0.0234 38 H9 -0.7506 -5.3546 -4.6122 H 1 noname 0.0234 39 H10 1.0088 -5.6246 -4.6122 H 1 noname 0.0234 40 H11 2.0499 -3.9388 -1.8559 H 1 noname 0.0234 41 H12 2.3876 -4.7815 -3.3869 H 1 noname 0.0234 42 H13 2.0646 -3.0311 -3.3869 H 1 noname 0.0234 43 H14 -0.5259 2.9103 1.5599 H 1 noname 0.0864 44 H15 -1.4396 2.4932 3.5395 H 1 noname 0.0629 45 H16 -1.4969 -1.7887 2.4888 H 1 noname 0.0629 46 H17 -2.3769 1.9642 5.7917 H 1 noname 0.0630 47 H18 -2.4157 -2.3323 4.7278 H 1 noname 0.0630 48 H19 -4.8808 -2.5844 8.1241 H 1 noname 0.1766 49 H20 -5.7769 -0.1659 8.3608 H 1 noname 0.1028 @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 5 8 2 8 5 9 1 9 6 10 1 10 6 7 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 29 1 34 4 30 1 35 6 31 1 36 7 32 1 37 7 33 1 38 9 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1