@MOLECULE 71540360 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.4765 7.1927 -5.5107 O.2 1 noname -0.2945 2 O2 5.4763 2.8125 -8.2254 O.2 1 noname -0.2754 3 O3 6.2728 3.4884 -15.0999 O.3 1 noname -0.2861 4 N1 4.4310 5.1006 -1.9666 N.3 1 noname -0.3025 5 N2 1.7532 5.3943 -9.2796 N.3 1 noname -0.0495 6 N3 3.6951 6.7198 -5.2818 N.3 1 noname -0.0756 7 N4 7.0595 3.2528 -9.7279 N.3 1 noname -0.1363 8 C1 2.4981 6.1651 -7.3321 C.2 1 noname -0.0085 9 C2 4.4113 5.2929 -3.4681 C.3 1 noname 0.0112 10 C3 3.5436 5.5492 -8.0236 C.2 1 noname -0.0110 11 C4 3.0646 5.0418 -9.2432 C.2 1 noname -0.1177 12 C5 3.7402 6.6375 -3.8722 C.3 1 noname 0.0158 13 C6 1.3685 6.0383 -8.1661 C.2 1 noname -0.0626 14 C7 5.2058 3.8752 -1.5528 C.3 1 noname -0.0046 15 C8 3.0294 5.1361 -1.3671 C.3 1 noname -0.0046 16 C9 4.9533 3.8327 -10.3312 C.2 1 noname 0.0504 17 C10 3.7338 4.4114 -10.3055 C.2 1 noname -0.0057 18 C11 2.5408 6.7535 -6.0253 C.2 1 noname 0.0170 19 C12 5.7424 3.6647 -11.4604 C.2 1 noname -0.0026 20 C13 4.9331 5.4902 -7.5655 C.3 1 noname 0.0141 21 C14 7.0395 3.3504 -11.0340 C.2 1 noname -0.0126 22 C15 -0.0145 6.5304 -8.0025 C.3 1 noname 0.0148 23 C16 5.7940 3.3102 -9.3314 C.2 1 noname 0.1008 24 C17 6.7046 3.7817 -1.9055 C.3 1 noname -0.0524 25 C18 2.8635 5.1441 0.1576 C.3 1 noname -0.0524 26 C19 5.4823 3.7501 -12.8440 C.2 1 noname -0.0026 27 C20 8.0821 3.0364 -11.9184 C.2 1 noname -0.0204 28 C21 6.5171 3.4291 -13.7605 C.2 1 noname 0.0041 29 C22 7.8009 3.0595 -13.2961 C.2 1 noname -0.0162 30 H1 5.4235 5.2922 -3.9022 H 1 noname 0.0443 31 H2 3.8943 4.4464 -3.9502 H 1 noname 0.0443 32 H3 4.3144 7.4807 -3.4844 H 1 noname 0.0446 33 H4 2.7305 6.6568 -3.4823 H 1 noname 0.0446 34 H5 1.1741 5.2389 -10.0330 H 1 noname 0.1524 35 H6 2.4339 4.3269 -1.7838 H 1 noname 0.0427 36 H7 2.5032 6.0567 -1.5915 H 1 noname 0.0427 37 H8 4.7164 2.9876 -1.9525 H 1 noname 0.0427 38 H9 5.2122 3.8000 -0.4717 H 1 noname 0.0427 39 H10 3.2654 4.4926 -11.1575 H 1 noname 0.0650 40 H11 4.5585 6.6463 -5.7254 H 1 noname 0.1313 41 H12 4.9736 4.8431 -6.6933 H 1 noname 0.0280 42 H13 5.5588 5.0748 -8.3555 H 1 noname 0.0280 43 H14 5.2590 6.4748 -7.2300 H 1 noname 0.0280 44 H15 -0.2427 7.2431 -8.7950 H 1 noname 0.0293 45 H16 -0.7078 5.6910 -8.0580 H 1 noname 0.0293 46 H17 -0.1138 7.0201 -7.0338 H 1 noname 0.0293 47 H18 7.8455 3.0649 -9.1919 H 1 noname 0.1374 48 H19 7.1068 2.8387 -1.5352 H 1 noname 0.0243 49 H20 1.8029 5.1704 0.4075 H 1 noname 0.0243 50 H21 3.3134 4.2441 0.5767 H 1 noname 0.0243 51 H22 3.3564 6.0235 0.5721 H 1 noname 0.0243 52 H23 6.8268 3.8289 -2.9876 H 1 noname 0.0243 53 H24 7.2392 4.6113 -1.4429 H 1 noname 0.0243 54 H25 4.5540 4.0096 -13.1801 H 1 noname 0.0657 55 H26 8.9949 2.7517 -11.5665 H 1 noname 0.0640 56 H27 8.5513 2.8180 -13.9701 H 1 noname 0.0650 57 H28 5.3451 3.7658 -15.2508 H 1 noname 0.2181 @BOND 1 1 18 2 2 2 23 2 3 3 28 1 4 3 57 1 5 4 9 1 6 4 14 1 7 4 15 1 8 5 11 1 9 5 13 1 10 5 34 1 11 6 12 1 12 6 18 1 13 6 40 1 14 7 21 1 15 7 23 1 16 7 47 1 17 8 10 1 18 8 13 2 19 8 18 1 20 9 12 1 21 9 30 1 22 9 31 1 23 10 11 2 24 10 20 1 25 11 17 1 26 12 32 1 27 12 33 1 28 13 22 1 29 14 24 1 30 14 37 1 31 14 38 1 32 15 25 1 33 15 35 1 34 15 36 1 35 16 17 2 36 16 19 1 37 16 23 1 38 17 39 1 39 19 21 2 40 19 26 1 41 20 41 1 42 20 42 1 43 20 43 1 44 21 27 1 45 22 44 1 46 22 45 1 47 22 46 1 48 24 48 1 49 24 52 1 50 24 53 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 28 2 55 26 54 1 56 27 29 2 57 27 55 1 58 28 29 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1