@MOLECULE 125234 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9408 -3.8995 -5.7038 S 1 noname -0.0613 2 O1 -0.4376 -3.7612 -7.2057 O.2 1 noname -0.1932 3 O2 -1.1918 -5.4333 -5.3681 O.2 1 noname -0.1932 4 N1 -2.4173 -3.0160 -5.5059 N.3 1 noname 0.0110 5 C1 0.3083 -3.2379 -4.5893 C.3 1 noname 0.0604 6 C2 -3.5042 -3.6549 -6.3450 C.3 1 noname 0.0290 7 C3 -2.6644 -2.7787 -4.0524 C.3 1 noname 0.0290 8 C4 -4.6477 -4.3664 -5.5330 C.3 1 noname 0.0128 9 C5 -4.1731 -2.5356 -3.7930 C.3 1 noname 0.0128 10 N2 -5.0156 -3.6879 -4.2600 N.3 1 noname -0.2963 11 C6 -5.3553 -4.6589 -3.2113 C.3 1 noname 0.0251 12 C7 -6.0426 -4.0532 -2.0579 C.2 1 noname -0.0295 13 C8 -7.4415 -3.9162 -2.0795 C.2 1 noname 0.0173 14 C9 -5.2884 -3.4363 -1.0275 C.2 1 noname 0.0031 15 N3 -8.0349 -3.1481 -1.1204 N.2 1 noname -0.2457 16 C10 -5.9006 -2.5721 -0.0825 C.2 1 noname 0.0129 17 C11 -7.3355 -2.4798 -0.1512 C.2 1 noname 0.0633 18 C12 -4.9934 -1.8273 0.7220 C.2 1 noname 0.0827 19 N4 -8.1784 -1.7728 0.6525 N.3 1 noname 0.0139 20 N5 -3.9639 -2.4559 1.3850 N.2 1 noname -0.2172 21 N6 -5.0926 -0.4612 0.7647 N.2 1 noname -0.2386 22 C13 -7.8843 -1.1013 1.7847 C.2 1 noname 0.0023 23 C14 -3.0545 -1.7335 2.0911 C.2 1 noname 0.0964 24 C15 -4.1892 0.2738 1.4692 C.2 1 noname 0.0686 25 C16 -7.3720 -1.7272 2.9524 C.2 1 noname 0.0044 26 C17 -7.9808 0.3233 1.7650 C.2 1 noname -0.0396 27 N7 -3.1815 -0.3736 2.1268 N.2 1 noname -0.2274 28 N8 -2.0530 -2.3433 2.7397 N.3 1 noname -0.0771 29 C18 -4.2952 1.7290 1.5214 C.3 1 noname 0.0696 30 C19 -6.8059 -0.9676 3.9827 C.2 1 noname -0.0590 31 C20 -7.2686 -3.0588 3.3420 C.2 1 noname 0.0271 32 C21 -7.4447 1.0929 2.8380 C.2 1 noname -0.0466 33 N9 -6.3320 -1.8155 4.9009 N.3 1 noname -0.0265 34 C22 -6.8185 0.4533 3.9448 C.2 1 noname -0.0486 35 N10 -6.6215 -3.0290 4.5235 N.2 1 noname -0.3150 36 H1 -0.0019 -3.4022 -3.5573 H 1 noname 0.0440 37 H2 1.2581 -3.7420 -4.7678 H 1 noname 0.0440 38 H3 0.4250 -2.1690 -4.7678 H 1 noname 0.0440 39 H4 -3.9745 -2.8237 -6.8704 H 1 noname 0.0458 40 H5 -2.9966 -4.4382 -6.9079 H 1 noname 0.0458 41 H6 -2.3955 -3.7069 -3.5481 H 1 noname 0.0458 42 H7 -2.1416 -1.8542 -3.8074 H 1 noname 0.0458 43 H8 -5.5484 -4.3107 -6.1444 H 1 noname 0.0444 44 H9 -4.2573 -5.3362 -5.2248 H 1 noname 0.0444 45 H10 -4.3046 -2.4940 -2.7117 H 1 noname 0.0444 46 H11 -4.4667 -1.6869 -4.4107 H 1 noname 0.0444 47 H12 -6.0717 -5.3463 -3.6611 H 1 noname 0.0481 48 H13 -4.4047 -5.0338 -2.8318 H 1 noname 0.0481 49 H14 -8.0611 -4.4015 -2.8336 H 1 noname 0.0843 50 H15 -4.2179 -3.6300 -0.9605 H 1 noname 0.0635 51 H16 -9.1483 -1.7426 0.3723 H 1 noname 0.1357 52 H17 -8.4655 0.8252 0.9276 H 1 noname 0.0639 53 H18 -2.1303 -3.3202 2.9841 H 1 noname 0.1273 54 H19 -1.2207 -1.8259 2.9841 H 1 noname 0.1273 55 H20 -4.3189 2.0545 2.5614 H 1 noname 0.0312 56 H21 -3.4353 2.1741 1.0209 H 1 noname 0.0312 57 H22 -5.2106 2.0448 1.0209 H 1 noname 0.0312 58 H23 -7.6242 -3.9494 2.8239 H 1 noname 0.0863 59 H24 -7.5143 2.1804 2.8120 H 1 noname 0.0623 60 H25 -5.8338 -1.5768 5.7464 H 1 noname 0.1754 61 H26 -6.3602 1.0368 4.7433 H 1 noname 0.0643 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 25 31 1 34 26 32 2 35 30 33 1 36 30 34 2 37 31 35 2 38 32 34 1 39 33 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 11 48 1 53 13 49 1 54 14 50 1 55 19 51 1 56 26 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 33 60 1 65 34 61 1 @SUBSTRUCTURE 1 noname 1