@MOLECULE 174419 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 6.1395 3.1621 4.8150 S 1 noname -0.0431 2 O1 7.2625 2.5536 5.7621 O.2 1 noname -0.1910 3 O2 6.0915 4.7409 4.9965 O.2 1 noname -0.1910 4 N1 6.4957 2.7928 3.2153 N.3 1 noname 0.0824 5 C1 4.5410 2.4591 5.2515 C.3 1 noname 0.0605 6 C2 5.3686 2.8124 2.4908 C.2 1 noname -0.0131 7 C3 4.9751 4.0452 1.8810 C.2 1 noname -0.0376 8 C4 4.6207 1.6000 2.3666 C.2 1 noname -0.0376 9 C5 3.7709 4.0616 1.1184 C.2 1 noname -0.0304 10 C6 3.4236 1.6340 1.5957 C.2 1 noname -0.0304 11 C7 2.9778 2.8629 0.9707 C.2 1 noname -0.0436 12 C8 1.7574 2.9503 0.2337 C.2 1 noname 0.0300 13 N2 1.6180 3.8891 -0.7712 N.2 1 noname -0.2047 14 C9 0.6331 2.1184 0.5532 C.2 1 noname -0.0104 15 C10 0.4749 4.0891 -1.4792 C.2 1 noname 0.0512 16 C11 -0.5536 2.2657 -0.1609 C.2 1 noname -0.0136 17 N3 0.3587 5.0822 -2.4148 N.2 1 noname -0.2300 18 C12 -0.6305 3.2475 -1.1829 C.2 1 noname -0.0119 19 C13 -0.8011 5.2890 -3.1164 C.2 1 noname 0.0954 20 C14 -1.7928 3.4841 -1.9337 C.2 1 noname 0.0566 21 N4 -1.8273 4.4631 -2.8485 N.2 1 noname -0.2366 22 N5 -1.0738 6.2609 -4.0436 N.3 1 noname -0.0528 23 N6 -2.9501 2.8908 -1.7386 N.3 1 noname -0.0852 24 C15 -0.6846 7.6340 -3.7745 C.3 1 noname 0.0380 25 C16 -1.9119 5.9329 -5.1976 C.3 1 noname 0.0299 26 C17 -3.2705 1.6807 -2.4325 C.3 1 noname 0.0365 27 C18 -3.8802 3.6569 -0.9782 C.3 1 noname 0.0284 28 C19 -1.8388 8.6460 -4.0748 C.3 1 noname 0.0625 29 C20 0.5357 8.0673 -4.6032 C.3 1 noname -0.0468 30 C21 -3.1809 6.8364 -5.2219 C.3 1 noname 0.0600 31 C22 -4.7998 1.6004 -2.7859 C.3 1 noname 0.0625 32 C23 -2.8831 0.4793 -1.5680 C.3 1 noname -0.0469 33 C24 -5.0860 3.9758 -1.9255 C.3 1 noname 0.0599 34 O3 -3.1283 8.0301 -4.3786 O.3 1 noname -0.3783 35 O4 -5.5183 2.8831 -2.8144 O.3 1 noname -0.3783 36 H1 7.3442 2.5704 2.7146 H 1 noname 0.1502 37 H2 4.4464 2.4175 6.3366 H 1 noname 0.0440 38 H3 3.7460 3.0817 4.8411 H 1 noname 0.0440 39 H4 4.4626 1.4523 4.8411 H 1 noname 0.0440 40 H5 5.5763 4.9473 1.9944 H 1 noname 0.0639 41 H6 4.9529 0.6785 2.8447 H 1 noname 0.0639 42 H7 3.4559 4.9926 0.6471 H 1 noname 0.0630 43 H8 2.8466 0.7161 1.4836 H 1 noname 0.0630 44 H9 0.6809 1.3695 1.3437 H 1 noname 0.0645 45 H10 -1.4041 1.6261 0.0752 H 1 noname 0.0632 46 H11 -0.4395 7.5791 -2.7139 H 1 noname 0.0493 47 H12 -1.3117 6.1820 -6.0728 H 1 noname 0.0459 48 H13 -2.2399 4.9061 -5.0361 H 1 noname 0.0459 49 H14 -2.6573 1.7343 -3.3320 H 1 noname 0.0492 50 H15 -4.2239 2.9987 -0.1802 H 1 noname 0.0459 51 H16 -3.3683 4.5878 -0.7344 H 1 noname 0.0459 52 H17 -2.0176 9.2057 -3.1567 H 1 noname 0.0582 53 H18 -1.5697 9.1726 -4.9904 H 1 noname 0.0582 54 H19 1.3461 8.3551 -3.9334 H 1 noname 0.0247 55 H20 0.8610 7.2384 -5.2318 H 1 noname 0.0247 56 H21 0.2653 8.9158 -5.2318 H 1 noname 0.0247 57 H22 -3.2652 7.2298 -6.2349 H 1 noname 0.0580 58 H23 -3.9929 6.2462 -4.7971 H 1 noname 0.0580 59 H24 -4.8659 1.2370 -3.8114 H 1 noname 0.0582 60 H25 -5.2794 1.0461 -1.9792 H 1 noname 0.0582 61 H26 -2.9693 0.7466 -0.5148 H 1 noname 0.0247 62 H27 -3.5490 -0.3555 -1.7867 H 1 noname 0.0247 63 H28 -1.8549 0.1908 -1.7867 H 1 noname 0.0247 64 H29 -5.9482 4.1518 -1.2823 H 1 noname 0.0580 65 H30 -4.7471 4.7552 -2.6081 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 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 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 14 44 1 49 16 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 32 63 1 68 33 64 1 69 33 65 1 @SUBSTRUCTURE 1 noname 1