@MOLECULE 136396 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1387 -4.2423 1.5690 O.2 1 noname -0.2704 2 C1 -0.3946 -4.3640 0.5720 C.2 1 noname 0.0525 3 N1 -0.3477 -3.5781 -0.6177 N.3 1 noname -0.0944 4 N2 0.6555 -5.3488 0.3192 N.3 1 noname -0.0471 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 0.0405 7 C4 0.4464 -5.6769 -1.0941 C.3 1 noname 0.0236 8 C5 1.6246 -5.8551 1.2096 C.3 1 noname -0.0044 9 N3 -0.6287 -1.5290 0.5226 N.2 1 noname -0.1934 10 C6 0.3688 -1.4425 -1.6914 C.2 1 noname 0.0195 11 C7 0.3181 -4.2584 -3.0966 C.3 1 noname -0.0292 12 C8 -0.4900 -0.1835 0.6027 C.2 1 noname 0.0193 13 C9 0.4909 -0.0470 -1.5794 C.2 1 noname -0.0355 14 C10 0.1289 -5.4911 -3.9829 C.3 1 noname -0.0612 15 C11 1.8125 -3.9826 -2.9188 C.3 1 noname -0.0612 16 N4 0.0467 0.5184 -0.4229 N.3 1 noname -0.0601 17 C12 -0.8169 0.7000 1.6217 C.2 1 noname 0.0611 18 N5 0.0805 1.7767 -0.1556 N.2 1 noname -0.2973 19 C13 -1.3934 0.3849 2.8837 C.2 1 noname -0.0157 20 C14 -0.4341 1.9367 1.0784 C.2 1 noname 0.0443 21 C15 -1.6517 1.4573 3.8039 C.2 1 noname -0.0226 22 C16 -1.6813 -0.9851 3.2017 C.2 1 noname -0.0226 23 C17 -2.1888 1.1676 5.0718 C.2 1 noname -0.0105 24 C18 -2.2122 -1.2955 4.4597 C.2 1 noname -0.0105 25 C19 -2.4691 -0.2099 5.3568 C.2 1 noname -0.0068 26 C20 -3.2449 -0.5467 6.4788 C.2 1 noname 0.0894 27 N6 -3.4223 -1.7975 6.9550 N.2 1 noname -0.2830 28 N7 -4.0912 0.2983 7.0953 N.2 1 noname -0.1855 29 N8 -4.4717 -1.7651 7.6979 N.3 1 noname -0.0100 30 C21 -4.9041 -0.4971 7.7981 C.2 1 noname -0.0112 31 H1 -1.3897 -4.5353 -1.9591 H 1 noname 0.0493 32 H2 1.4329 -5.7074 -1.5567 H 1 noname 0.0452 33 H3 -0.1943 -6.5585 -1.1183 H 1 noname 0.0452 34 H4 1.2992 -5.6851 2.2358 H 1 noname 0.0399 35 H5 1.7498 -6.9246 1.0405 H 1 noname 0.0399 36 H6 2.5740 -5.3470 1.0405 H 1 noname 0.0399 37 H7 0.7140 -1.9368 -2.5994 H 1 noname 0.0670 38 H8 -0.1492 -3.3985 -3.5763 H 1 noname 0.0314 39 H9 0.9167 0.5773 -2.3650 H 1 noname 0.0815 40 H10 -0.0063 -6.3723 -3.3558 H 1 noname 0.0234 41 H11 -0.7506 -5.3546 -4.6122 H 1 noname 0.0234 42 H12 1.0088 -5.6246 -4.6122 H 1 noname 0.0234 43 H13 2.0499 -3.9388 -1.8559 H 1 noname 0.0234 44 H14 2.3876 -4.7815 -3.3869 H 1 noname 0.0234 45 H15 2.0646 -3.0311 -3.3869 H 1 noname 0.0234 46 H16 -0.5259 2.9103 1.5599 H 1 noname 0.0864 47 H17 -1.4396 2.4932 3.5395 H 1 noname 0.0629 48 H18 -1.4969 -1.7887 2.4888 H 1 noname 0.0629 49 H19 -2.3769 1.9642 5.7917 H 1 noname 0.0630 50 H20 -2.4157 -2.3323 4.7278 H 1 noname 0.0630 51 H21 -4.8808 -2.5844 8.1241 H 1 noname 0.1766 52 H22 -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 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 1 12 9 12 1 13 10 13 2 14 11 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 16 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 20 2 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 26 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 29 30 1 35 6 31 1 36 7 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 8 36 1 41 10 37 1 42 11 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 24 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1