@MOLECULE 174418 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 0.2357 0.8866 -5.6802 O.2 1 noname -0.2745 2 C1 -0.2906 0.8651 -4.5466 C.2 1 noname 0.1312 3 N1 -1.3583 0.0319 -4.1221 N.3 1 noname -0.1363 4 C2 0.0942 1.7415 -3.3313 C.3 1 noname 0.0483 5 C3 -1.6670 0.2923 -2.8558 C.2 1 noname -0.0065 6 C4 -0.8467 1.2947 -2.3131 C.2 1 noname -0.0168 7 C5 -2.6794 -0.3082 -2.0909 C.2 1 noname -0.0075 8 C6 -0.9580 1.7712 -0.9805 C.2 1 noname -0.0384 9 C7 -2.8554 0.1376 -0.7388 C.2 1 noname -0.0217 10 C8 -1.9853 1.1643 -0.2134 C.2 1 noname -0.0328 11 C9 -3.8846 -0.4429 0.0836 C.2 1 noname 0.0304 12 N2 -3.8740 -0.1106 1.4131 N.2 1 noname -0.2026 13 C10 -4.9067 -1.3362 -0.3838 C.2 1 noname -0.0086 14 C11 -4.7519 -0.5961 2.3052 C.2 1 noname 0.0516 15 C12 -5.8393 -1.8827 0.5219 C.2 1 noname -0.0132 16 N3 -4.6419 -0.1814 3.5835 N.2 1 noname -0.2299 17 C13 -5.7408 -1.5230 1.8955 C.2 1 noname -0.0102 18 C14 -5.4560 -0.6495 4.5471 C.2 1 noname 0.0954 19 C15 -6.5652 -1.9888 2.9375 C.2 1 noname 0.0568 20 N4 -6.3973 -1.5507 4.2110 N.2 1 noname -0.2365 21 N5 -5.2603 -0.2857 5.8429 N.3 1 noname -0.0528 22 N6 -7.6010 -2.8055 2.7902 N.3 1 noname -0.0852 23 C16 -5.0644 -1.2534 6.9367 C.3 1 noname 0.0380 24 C17 -5.1405 1.1335 6.0895 C.3 1 noname 0.0299 25 C18 -7.4005 -4.2450 2.8592 C.3 1 noname 0.0365 26 C19 -8.8537 -2.0849 2.8532 C.3 1 noname 0.0284 27 C20 -3.9066 -0.7979 7.8841 C.3 1 noname 0.0625 28 C21 -4.7497 -2.7322 6.5960 C.3 1 noname -0.0468 29 C22 -3.7041 1.3919 6.6376 C.3 1 noname 0.0600 30 C23 -8.7049 -4.8950 3.4078 C.3 1 noname 0.0625 31 C24 -6.2395 -4.5534 3.8068 C.3 1 noname -0.0469 32 C25 -9.4610 -2.6324 4.1843 C.3 1 noname 0.0599 33 O2 -3.0790 0.2765 7.3479 O.3 1 noname -0.3783 34 O3 -9.4840 -4.0863 4.3284 O.3 1 noname -0.3783 35 H1 -1.8451 -0.6694 -4.6619 H 1 noname 0.1371 36 H2 1.0935 1.4659 -2.9944 H 1 noname 0.0411 37 H3 -0.1379 2.7830 -3.5543 H 1 noname 0.0411 38 H4 -3.3028 -1.0879 -2.5285 H 1 noname 0.0646 39 H5 -0.3041 2.5443 -0.5770 H 1 noname 0.0626 40 H6 -2.1106 1.4987 0.8165 H 1 noname 0.0629 41 H7 -4.9753 -1.6027 -1.4385 H 1 noname 0.0645 42 H8 -6.6143 -2.5637 0.1703 H 1 noname 0.0632 43 H9 -6.0819 -1.2089 7.3251 H 1 noname 0.0493 44 H10 -5.2298 1.6154 5.1159 H 1 noname 0.0459 45 H11 -5.8569 1.3621 6.8786 H 1 noname 0.0459 46 H12 -7.1578 -4.5846 1.8523 H 1 noname 0.0492 47 H13 -8.6147 -1.0278 2.9695 H 1 noname 0.0459 48 H14 -9.4618 -2.4169 2.0117 H 1 noname 0.0459 49 H15 -4.3703 -0.3652 8.7706 H 1 noname 0.0582 50 H16 -3.2237 -1.6416 7.9829 H 1 noname 0.0582 51 H17 -4.6289 -3.2999 7.5186 H 1 noname 0.0247 52 H18 -5.5699 -3.1536 6.0148 H 1 noname 0.0247 53 H19 -3.8289 -2.7832 6.0148 H 1 noname 0.0247 54 H20 -3.0623 1.5467 5.7702 H 1 noname 0.0580 55 H21 -3.7944 2.1709 7.3946 H 1 noname 0.0580 56 H22 -9.3689 -5.0339 2.5547 H 1 noname 0.0582 57 H23 -8.4000 -5.7532 4.0065 H 1 noname 0.0582 58 H24 -6.5790 -4.4632 4.8387 H 1 noname 0.0247 59 H25 -5.8847 -5.5684 3.6285 H 1 noname 0.0247 60 H26 -5.4278 -3.8481 3.6285 H 1 noname 0.0247 61 H27 -8.8053 -2.2981 4.9883 H 1 noname 0.0580 62 H28 -10.5140 -2.3506 4.1870 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 6 8 1 9 7 9 2 10 8 10 2 11 9 11 1 12 9 10 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 2 23 18 21 1 24 19 22 1 25 19 20 1 26 23 21 1 27 21 24 1 28 25 22 1 29 22 26 1 30 23 27 1 31 23 28 1 32 24 29 1 33 25 30 1 34 25 31 1 35 26 32 1 36 27 33 1 37 29 33 1 38 30 34 1 39 32 34 1 40 3 35 1 41 4 36 1 42 4 37 1 43 7 38 1 44 8 39 1 45 10 40 1 46 13 41 1 47 15 42 1 48 23 43 1 49 24 44 1 50 24 45 1 51 25 46 1 52 26 47 1 53 26 48 1 54 27 49 1 55 27 50 1 56 28 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 30 56 1 62 30 57 1 63 31 58 1 64 31 59 1 65 31 60 1 66 32 61 1 67 32 62 1 @SUBSTRUCTURE 1 noname 1