@MOLECULE 125470 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 5.2191 1.2501 6.7738 S 1 noname -0.0613 2 O1 5.2330 1.2448 8.3637 O.2 1 noname -0.1932 3 O2 6.3756 2.2000 6.2368 O.2 1 noname -0.1932 4 N1 3.6872 1.8310 6.2117 N.3 1 noname 0.0110 5 C1 5.4861 -0.4230 6.1658 C.3 1 noname 0.0604 6 C2 3.3811 3.1554 6.8656 C.3 1 noname 0.0290 7 C3 3.6414 1.7521 4.7237 C.3 1 noname 0.0290 8 C4 3.4479 4.4352 5.9557 C.3 1 noname 0.0128 9 C5 2.6483 2.7708 4.1147 C.3 1 noname 0.0128 10 N2 2.9646 4.1789 4.5569 N.3 1 noname -0.2963 11 C6 3.7615 4.9462 3.5716 C.3 1 noname 0.0251 12 C7 3.1305 5.0056 2.2395 C.2 1 noname -0.0297 13 C8 2.2083 6.0431 1.9642 C.2 1 noname 0.0173 14 C9 3.2909 3.9483 1.3272 C.2 1 noname 0.0030 15 N3 1.4782 5.9611 0.8213 N.2 1 noname -0.2460 16 C10 2.4669 3.8201 0.1837 C.2 1 noname 0.0127 17 C11 1.5607 4.9181 -0.0626 C.2 1 noname 0.0632 18 C12 2.5774 2.5790 -0.4955 C.2 1 noname 0.0827 19 N4 0.7116 5.0926 -1.1257 N.3 1 noname 0.0087 20 N5 3.8115 2.0863 -0.8636 N.2 1 noname -0.2172 21 N6 1.4535 1.8267 -0.7082 N.2 1 noname -0.2386 22 C13 0.6086 4.3565 -2.2532 C.2 1 noname -0.0194 23 C14 3.9176 0.8627 -1.4484 C.2 1 noname 0.0964 24 C15 1.5491 0.5973 -1.2907 C.2 1 noname 0.0686 25 C16 1.7311 4.2595 -3.1242 C.2 1 noname -0.0229 26 C17 -0.5757 3.5815 -2.4299 C.2 1 noname -0.0397 27 N7 2.7798 0.1375 -1.6562 N.2 1 noname -0.2274 28 N8 5.1132 0.3797 -1.8127 N.3 1 noname -0.0771 29 C18 0.3555 -0.2118 -1.5188 C.3 1 noname 0.0696 30 C19 1.7259 3.1819 -4.0310 C.2 1 noname -0.0126 31 C20 -0.5986 2.5141 -3.3644 C.2 1 noname -0.0383 32 C21 0.5999 2.2614 -4.0957 C.2 1 noname -0.0283 33 C22 2.8969 2.9179 -4.7837 C.2 1 noname -0.0081 34 C23 0.6798 1.0455 -4.8280 C.2 1 noname -0.0203 35 N9 2.9138 1.7327 -5.4718 N.2 1 noname -0.2606 36 C24 1.9009 0.8009 -5.5110 C.2 1 noname -0.0174 37 H1 5.5946 -1.1034 7.0104 H 1 noname 0.0440 38 H2 4.6337 -0.7296 5.5595 H 1 noname 0.0440 39 H3 6.3915 -0.4491 5.5595 H 1 noname 0.0440 40 H4 2.3415 3.0655 7.1807 H 1 noname 0.0458 41 H5 4.1678 3.2756 7.6104 H 1 noname 0.0458 42 H6 4.6370 2.0399 4.3858 H 1 noname 0.0458 43 H7 3.2548 0.7586 4.4963 H 1 noname 0.0458 44 H8 2.7466 5.1579 6.3728 H 1 noname 0.0444 45 H9 4.5012 4.6955 5.8513 H 1 noname 0.0444 46 H10 2.8019 2.7547 3.0357 H 1 noname 0.0444 47 H11 1.6667 2.5407 4.5290 H 1 noname 0.0444 48 H12 3.7863 5.9729 3.9369 H 1 noname 0.0481 49 H13 4.6909 4.3926 3.4380 H 1 noname 0.0481 50 H14 2.0616 6.8968 2.6258 H 1 noname 0.0843 51 H15 4.0723 3.2108 1.5107 H 1 noname 0.0635 52 H16 0.0723 5.8726 -1.0705 H 1 noname 0.1357 53 H17 2.5534 4.9745 -3.0980 H 1 noname 0.0646 54 H18 -1.4688 3.8064 -1.8470 H 1 noname 0.0639 55 H19 5.2362 -0.6134 -1.9500 H 1 noname 0.1273 56 H20 5.8915 1.0086 -1.9500 H 1 noname 0.1273 57 H21 -0.0745 -0.5033 -0.5605 H 1 noname 0.0312 58 H22 -0.3745 0.3685 -2.0831 H 1 noname 0.0312 59 H23 0.6243 -1.1048 -2.0831 H 1 noname 0.0312 60 H24 -1.4969 1.9150 -3.5139 H 1 noname 0.0629 61 H25 3.7480 3.5972 -4.8314 H 1 noname 0.0845 62 H26 -0.1498 0.3394 -4.8637 H 1 noname 0.0645 63 H27 2.0635 -0.1176 -6.0750 H 1 noname 0.0839 @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 26 31 2 34 30 32 1 35 30 33 2 36 31 32 1 37 32 34 2 38 33 35 1 39 34 36 1 40 35 36 2 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 11 49 1 54 13 50 1 55 14 51 1 56 19 52 1 57 25 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 31 60 1 65 33 61 1 66 34 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1