@MOLECULE 136885 65 70 1 SMALL USER_CHARGES @ATOM 1 S1 9.7107 6.0142 -1.1612 S 1 noname -0.0613 2 O1 10.8852 6.0349 -0.0896 O.2 1 noname -0.1932 3 O2 10.2506 5.4063 -2.5276 O.2 1 noname -0.1932 4 N1 8.4073 5.0386 -0.5704 N.3 1 noname 0.0110 5 C1 9.1245 7.6928 -1.4414 C.3 1 noname 0.0604 6 C2 8.7522 3.5892 -0.7378 C.3 1 noname 0.0290 7 C3 7.1043 5.5994 -1.0544 C.3 1 noname 0.0290 8 C4 7.5035 2.6624 -0.7574 C.3 1 noname 0.0127 9 C5 6.3512 4.6505 -2.0138 C.3 1 noname 0.0127 10 N2 6.3075 3.2473 -1.4647 N.3 1 noname -0.2976 11 C6 5.0146 2.7831 -0.8885 C.3 1 noname 0.0122 12 C7 4.5842 3.4063 0.5048 C.3 1 noname -0.0242 13 C8 3.9009 2.6940 -1.9932 C.3 1 noname -0.0242 14 C9 3.3696 4.3929 0.4567 C.3 1 noname 0.0060 15 C10 2.9340 3.9161 -1.9493 C.3 1 noname 0.0060 16 N3 2.4507 4.0126 -0.5932 N.3 1 noname -0.0910 17 C11 1.2154 3.5241 -0.3390 C.2 1 noname 0.0495 18 N4 1.1198 2.1655 -0.3799 N.2 1 noname -0.2423 19 C12 0.0489 4.3020 -0.1369 C.2 1 noname 0.0115 20 C13 -0.0555 1.5268 -0.2749 C.2 1 noname 0.0591 21 N5 -1.1292 3.6369 -0.0249 N.2 1 noname -0.2344 22 C14 -1.2540 2.2903 -0.0973 C.2 1 noname 0.0169 23 C15 -0.0984 0.1328 -0.3695 C.2 1 noname 0.0069 24 C16 -2.5389 1.7121 -0.0050 C.2 1 noname -0.0091 25 C17 -1.3736 -0.5241 -0.2893 C.2 1 noname -0.0269 26 C18 -2.5570 0.3058 -0.1070 C.2 1 noname -0.0360 27 C19 -1.4707 -1.9705 -0.3894 C.2 1 noname -0.0205 28 C20 -2.7557 -2.6064 -0.3065 C.2 1 noname 0.0109 29 C21 -0.2964 -2.7971 -0.5716 C.2 1 noname -0.0264 30 C22 -2.7984 -4.0055 -0.4070 C.2 1 noname 0.0438 31 C23 -0.3120 -4.2019 -0.6754 C.2 1 noname 0.0022 32 N6 -3.8622 -4.8149 -0.3591 N.2 1 noname -0.2007 33 C24 -1.6156 -4.7364 -0.5823 C.2 1 noname 0.0272 34 C25 -3.3467 -6.0583 -0.5048 C.2 1 noname 0.1318 35 O3 -1.9913 -6.0205 -0.6402 O.3 1 noname -0.3546 36 N7 -4.0760 -7.1823 -0.5146 N.3 1 noname -0.0643 37 H1 8.9534 8.1827 -0.4829 H 1 noname 0.0440 38 H2 9.8728 8.2496 -2.0056 H 1 noname 0.0440 39 H3 8.1923 7.6627 -2.0056 H 1 noname 0.0440 40 H4 9.2123 3.5151 -1.7231 H 1 noname 0.0458 41 H5 9.3239 3.3251 0.1519 H 1 noname 0.0458 42 H6 6.4831 5.6976 -0.1641 H 1 noname 0.0458 43 H7 7.3677 6.4832 -1.6353 H 1 noname 0.0458 44 H8 7.7810 1.7867 -1.3442 H 1 noname 0.0444 45 H9 7.1916 2.5464 0.2806 H 1 noname 0.0444 46 H10 5.3166 4.9916 -2.0488 H 1 noname 0.0444 47 H11 6.9384 4.5961 -2.9305 H 1 noname 0.0444 48 H12 5.2707 1.7650 -0.5952 H 1 noname 0.0468 49 H13 4.2467 2.5665 1.1122 H 1 noname 0.0296 50 H14 5.4305 4.0103 0.8321 H 1 noname 0.0296 51 H15 4.4149 2.7500 -2.9528 H 1 noname 0.0296 52 H16 3.2954 1.8211 -1.7494 H 1 noname 0.0296 53 H17 2.8068 4.2781 1.3831 H 1 noname 0.0435 54 H18 3.7450 5.3737 0.1651 H 1 noname 0.0435 55 H19 3.5113 4.8229 -2.1298 H 1 noname 0.0435 56 H20 2.0631 3.6928 -2.5655 H 1 noname 0.0435 57 H21 0.0575 5.3899 -0.0690 H 1 noname 0.0873 58 H22 0.8302 -0.4226 -0.5012 H 1 noname 0.0652 59 H23 -3.4438 2.3037 0.1338 H 1 noname 0.0646 60 H24 -3.5379 -0.1649 -0.0415 H 1 noname 0.0629 61 H25 -3.6773 -2.0404 -0.1705 H 1 noname 0.0652 62 H26 0.6823 -2.3216 -0.6361 H 1 noname 0.0630 63 H27 0.5841 -4.8072 -0.8122 H 1 noname 0.0651 64 H28 -5.0847 -7.1299 -0.5183 H 1 noname 0.1278 65 H29 -3.6171 -8.0821 -0.5183 H 1 noname 0.1278 @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 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 22 1 26 22 24 2 27 23 25 1 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 32 1 36 30 33 2 37 31 33 1 38 32 34 2 39 33 35 1 40 34 36 1 41 34 35 1 42 5 37 1 43 5 38 1 44 5 39 1 45 6 40 1 46 6 41 1 47 7 42 1 48 7 43 1 49 8 44 1 50 8 45 1 51 9 46 1 52 9 47 1 53 11 48 1 54 12 49 1 55 12 50 1 56 13 51 1 57 13 52 1 58 14 53 1 59 14 54 1 60 15 55 1 61 15 56 1 62 19 57 1 63 23 58 1 64 24 59 1 65 26 60 1 66 28 61 1 67 29 62 1 68 31 63 1 69 36 64 1 70 36 65 1 @SUBSTRUCTURE 1 noname 1