@MOLECULE 136727 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.3008 -0.1338 0.0602 O.3 1 noname -0.3546 2 C1 1.7410 1.1529 0.0674 C.2 1 noname 0.1318 3 C2 -0.0453 -0.0845 0.1825 C.2 1 noname 0.0272 4 N1 0.7011 2.0062 0.1981 N.2 1 noname -0.2007 5 N2 3.0245 1.5226 -0.0399 N.3 1 noname -0.0643 6 C3 -0.4183 1.2679 0.2405 C.2 1 noname 0.0438 7 C4 -1.0065 -1.1418 0.1788 C.2 1 noname 0.0022 8 C5 -1.7908 1.6760 0.2492 C.2 1 noname 0.0109 9 C6 -2.3790 -0.7503 0.2160 C.2 1 noname -0.0264 10 C7 -2.7630 0.6312 0.2360 C.2 1 noname -0.0205 11 C8 -4.1134 0.9604 0.2426 C.2 1 noname -0.0269 12 C9 -5.0738 -0.0445 0.2300 C.2 1 noname 0.0069 13 C10 -4.5035 2.2944 0.2619 C.2 1 noname -0.0360 14 C11 -6.4242 0.2847 0.2366 C.2 1 noname 0.0591 15 C12 -5.8539 2.6235 0.2685 C.2 1 noname -0.0091 16 N3 -7.3500 -0.6840 0.2244 N.2 1 noname -0.2421 17 C13 -6.8143 1.6187 0.2559 C.2 1 noname 0.0172 18 C14 -8.6519 -0.3666 0.2308 C.2 1 noname 0.0496 19 N4 -8.1162 1.9361 0.2623 N.2 1 noname -0.2344 20 N5 -9.5777 -1.3353 0.2186 N.3 1 noname -0.0889 21 C15 -9.0420 0.9674 0.2501 C.2 1 noname 0.0118 22 C16 -9.4202 -2.1504 1.3583 C.3 1 noname 0.0215 23 C17 -9.4236 -2.1181 -0.9440 C.3 1 noname 0.0215 24 C18 -9.1628 -3.2600 0.1910 C.3 1 noname 0.0359 25 N6 -10.2657 -4.2197 0.1791 N.3 1 noname -0.2983 26 C19 -10.0350 -5.2143 -0.8672 C.3 1 noname -0.0042 27 C20 -10.3446 -4.8874 1.4774 C.3 1 noname -0.0042 28 C21 -11.1892 -6.2186 -0.8796 C.3 1 noname -0.0524 29 C22 -9.0317 -5.6228 1.7533 C.3 1 noname -0.0524 30 H1 3.7503 0.8213 -0.0804 H 1 noname 0.1278 31 H2 3.2662 2.5024 -0.0804 H 1 noname 0.1278 32 H3 -0.7090 -2.1900 0.1493 H 1 noname 0.0651 33 H4 -2.0802 2.7267 0.2650 H 1 noname 0.0652 34 H5 -3.1491 -1.5215 0.2295 H 1 noname 0.0630 35 H6 -4.7679 -1.0905 0.2148 H 1 noname 0.0652 36 H7 -3.7504 3.0823 0.2718 H 1 noname 0.0629 37 H8 -6.1598 3.6696 0.2837 H 1 noname 0.0646 38 H9 -10.0922 1.2590 0.2557 H 1 noname 0.0873 39 H10 -8.5208 -1.8827 1.9129 H 1 noname 0.0452 40 H11 -10.3662 -2.2801 1.8838 H 1 noname 0.0452 41 H12 -10.3712 -2.2330 -1.4702 H 1 noname 0.0452 42 H13 -8.5259 -1.8349 -1.4936 H 1 noname 0.0452 43 H14 -8.3105 -3.9393 0.1802 H 1 noname 0.0494 44 H15 -10.0632 -4.6695 -1.8108 H 1 noname 0.0427 45 H16 -9.1335 -5.7532 -0.5757 H 1 noname 0.0427 46 H17 -10.4387 -4.0933 2.2181 H 1 noname 0.0427 47 H18 -11.1284 -5.6387 1.3813 H 1 noname 0.0427 48 H19 -11.4696 -6.4626 0.1451 H 1 noname 0.0243 49 H20 -12.0444 -5.7830 -1.3963 H 1 noname 0.0243 50 H21 -10.8760 -7.1258 -1.3963 H 1 noname 0.0243 51 H22 -8.8816 -5.7068 2.8297 H 1 noname 0.0243 52 H23 -9.0739 -6.6192 1.3134 H 1 noname 0.0243 53 H24 -8.2041 -5.0662 1.3134 H 1 noname 0.0243 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 5 30 1 35 5 31 1 36 7 32 1 37 8 33 1 38 9 34 1 39 12 35 1 40 13 36 1 41 15 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1