@MOLECULE 125517 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.2775 1.0824 1.7296 S 1 noname -0.0613 2 O1 8.5114 -0.0628 2.8075 O.2 1 noname -0.1932 3 O2 9.6422 1.8579 1.4756 O.2 1 noname -0.1932 4 N1 7.7302 0.3759 0.2460 N.3 1 noname 0.0110 5 C1 7.0367 2.2354 2.3388 C.3 1 noname 0.0604 6 C2 6.4846 -0.4033 0.4966 C.3 1 noname 0.0290 7 C3 7.5753 1.4408 -0.7834 C.3 1 noname 0.0290 8 C4 6.0027 -1.0808 -0.8186 C.3 1 noname 0.0130 9 C5 7.2387 0.7582 -2.1374 C.3 1 noname 0.0130 10 N2 6.0377 -0.1486 -2.0124 N.3 1 noname -0.2938 11 C6 5.5587 -0.7688 -3.3113 C.3 1 noname 0.0337 12 C7 5.1932 0.2648 -4.3669 C.2 1 noname -0.0282 13 C8 6.3772 -2.0283 -3.7777 C.3 1 noname -0.0453 14 C9 5.8488 0.4459 -5.6060 C.2 1 noname 0.0182 15 C10 4.1460 1.1834 -4.1040 C.2 1 noname 0.0039 16 N3 5.4872 1.4425 -6.4535 N.2 1 noname -0.2454 17 C11 3.7393 2.2668 -4.9638 C.2 1 noname 0.0133 18 C12 4.4944 2.3585 -6.2190 C.2 1 noname 0.0633 19 C13 2.6756 3.1161 -4.4571 C.2 1 noname 0.0827 20 N4 4.5875 3.1376 -7.4035 N.3 1 noname 0.0131 21 N5 2.2383 4.1715 -5.1917 N.2 1 noname -0.2172 22 N6 2.0635 2.9140 -3.2260 N.2 1 noname -0.2385 23 C14 4.0767 4.1963 -8.1523 C.2 1 noname -0.0101 24 C15 1.2376 4.9986 -4.7847 C.2 1 noname 0.0964 25 C16 1.0564 3.7197 -2.7664 C.2 1 noname 0.0686 26 C17 4.6496 4.5449 -9.4345 C.2 1 noname 0.0077 27 C18 2.9845 4.9964 -7.7351 C.2 1 noname -0.0265 28 N7 0.6658 4.7566 -3.5810 N.2 1 noname -0.2274 29 N8 0.8306 6.0201 -5.5504 N.3 1 noname -0.0771 30 C19 0.4256 3.4886 -1.4702 C.3 1 noname 0.0696 31 N9 4.1382 5.6168 -10.1613 N.2 1 noname -0.2277 32 C20 2.4591 6.0878 -8.4504 C.2 1 noname 0.0028 33 C21 3.0784 6.3735 -9.6901 C.2 1 noname 0.0326 34 O3 2.6258 7.4075 -10.4306 O.3 1 noname -0.2487 35 C22 3.3268 8.5892 -10.0720 C.3 1 noname 0.0440 36 H1 7.0410 2.2313 3.4288 H 1 noname 0.0440 37 H2 7.2647 3.2384 1.9783 H 1 noname 0.0440 38 H3 6.0531 1.9345 1.9783 H 1 noname 0.0440 39 H4 6.7640 -1.1976 1.1888 H 1 noname 0.0458 40 H5 5.7281 0.3276 0.7825 H 1 noname 0.0458 41 H6 6.7099 2.0326 -0.4851 H 1 noname 0.0458 42 H7 8.5515 1.9151 -0.8837 H 1 noname 0.0458 43 H8 6.7219 -1.8687 -1.0427 H 1 noname 0.0444 44 H9 4.9513 -1.3282 -0.6724 H 1 noname 0.0444 45 H10 6.9440 1.5498 -2.8263 H 1 noname 0.0444 46 H11 8.0788 0.1080 -2.3815 H 1 noname 0.0444 47 H12 4.5785 -1.1837 -3.0764 H 1 noname 0.0515 48 H13 6.7323 -2.5748 -2.9040 H 1 noname 0.0250 49 H14 5.7370 -2.6764 -4.3761 H 1 noname 0.0250 50 H15 7.2295 -1.7065 -4.3761 H 1 noname 0.0250 51 H16 6.6634 -0.2070 -5.9195 H 1 noname 0.0843 52 H17 3.6102 1.0455 -3.1648 H 1 noname 0.0635 53 H18 5.3544 2.7827 -7.9567 H 1 noname 0.1358 54 H19 5.4837 3.9885 -9.8619 H 1 noname 0.0857 55 H20 2.5091 4.7521 -6.7852 H 1 noname 0.0641 56 H21 1.4898 6.7288 -5.8390 H 1 noname 0.1273 57 H22 -0.1353 6.0814 -5.8390 H 1 noname 0.1273 58 H23 0.3399 2.4163 -1.2939 H 1 noname 0.0312 59 H24 1.0333 3.9384 -0.6850 H 1 noname 0.0312 60 H25 -0.5672 3.9384 -1.4639 H 1 noname 0.0312 61 H26 1.6244 6.6753 -8.0680 H 1 noname 0.0667 62 H27 3.3737 8.6683 -8.9859 H 1 noname 0.0535 63 H28 4.3378 8.5491 -10.4774 H 1 noname 0.0535 64 H29 2.8069 9.4572 -10.4774 H 1 noname 0.0535 @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 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 8 44 1 48 9 45 1 49 9 46 1 50 11 47 1 51 13 48 1 52 13 49 1 53 13 50 1 54 14 51 1 55 15 52 1 56 20 53 1 57 26 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 64 32 61 1 65 35 62 1 66 35 63 1 67 35 64 1 @SUBSTRUCTURE 1 noname 1