@MOLECULE 50315914 68 73 1 SMALL USER_CHARGES @ATOM 1 S1 1.9586 0.5908 -0.1739 S.3 1 noname -0.2235 2 C1 0.2479 0.2776 -0.0123 C.2 1 noname -0.0026 3 C2 1.9097 2.2723 0.3830 C.2 1 noname 0.0378 4 C3 -0.6218 -0.8280 -0.2547 C.2 1 noname 0.0732 5 C4 -0.2978 1.4650 0.4987 C.2 1 noname 0.0868 6 C5 2.9929 3.1823 0.4731 C.2 1 noname -0.0185 7 C6 0.5760 2.5342 0.7208 C.2 1 noname 0.0403 8 N1 -1.9371 -0.6255 0.0165 N.2 1 noname -0.2274 9 N2 -0.2914 -2.0911 -0.6566 N.3 1 noname -0.0828 10 N3 -1.6120 1.5593 0.7540 N.2 1 noname -0.2362 11 C7 4.0033 3.1146 -0.5235 C.2 1 noname 0.0058 12 C8 3.1516 4.1246 1.5518 C.2 1 noname -0.0202 13 C9 0.1345 3.8170 1.2602 C.3 1 noname 0.0215 14 C10 -2.4729 0.5262 0.5232 C.2 1 noname 0.0809 15 C11 -0.1995 -2.4291 -2.0686 C.3 1 noname 0.0282 16 C12 -0.2894 -3.1101 0.3732 C.3 1 noname 0.0282 17 C13 5.1828 3.8931 -0.3758 C.2 1 noname -0.0039 18 C14 4.2877 4.9746 1.6643 C.2 1 noname -0.0389 19 C15 -3.8550 0.6480 0.8262 C.2 1 noname 0.0076 20 C16 -0.8333 -3.8267 -2.3973 C.3 1 noname 0.0599 21 C17 -1.3653 -4.1954 0.0368 C.3 1 noname 0.0599 22 C18 6.3747 3.7081 -1.1928 C.2 1 noname 0.0160 23 C19 5.3044 4.8311 0.6793 C.2 1 noname -0.0093 24 C20 -4.4155 1.8357 1.3851 C.2 1 noname 0.0471 25 C21 -4.7825 -0.4132 0.6045 C.2 1 noname 0.0471 26 O1 -1.7667 -4.2772 -1.3694 O.3 1 noname -0.3786 27 O2 7.1646 4.6565 -1.3904 O.2 1 noname -0.2948 28 N4 6.6325 2.3785 -1.7836 N.3 1 noname -0.0661 29 N5 -5.7491 1.9327 1.6771 N.2 1 noname -0.2252 30 N6 -6.1099 -0.2779 0.9096 N.2 1 noname -0.2252 31 C22 7.7130 2.3386 -2.7562 C.3 1 noname 0.0189 32 C23 6.2378 1.0553 -1.2775 C.3 1 noname 0.0189 33 C24 -6.5987 0.8854 1.4425 C.2 1 noname 0.0970 34 C25 6.9800 1.9068 -4.0612 C.3 1 noname 0.0113 35 C26 5.4465 0.4906 -2.5084 C.3 1 noname 0.0113 36 N7 -7.9021 0.9976 1.7327 N.3 1 noname -0.0784 37 N8 5.9444 0.8383 -3.8847 N.3 1 noname -0.3037 38 C27 4.8060 1.1136 -4.7597 C.3 1 noname -0.0132 39 H1 3.8746 2.4709 -1.3937 H 1 noname 0.0637 40 H2 2.3782 4.1977 2.3164 H 1 noname 0.0629 41 H3 0.1481 3.7773 2.3494 H 1 noname 0.0281 42 H4 0.8043 4.6054 0.9169 H 1 noname 0.0281 43 H5 -0.8787 4.0261 0.9169 H 1 noname 0.0281 44 H6 -0.7983 -1.6710 -2.5734 H 1 noname 0.0459 45 H7 0.8700 -2.4997 -2.2665 H 1 noname 0.0459 46 H8 0.6932 -3.5785 0.3154 H 1 noname 0.0459 47 H9 -0.5972 -2.6001 1.2860 H 1 noname 0.0459 48 H10 4.3753 5.7037 2.4697 H 1 noname 0.0623 49 H11 -1.4439 -3.7057 -3.2921 H 1 noname 0.0580 50 H12 -0.0285 -4.5616 -2.3820 H 1 noname 0.0580 51 H13 -0.9080 -5.1640 0.2391 H 1 noname 0.0580 52 H14 -2.2779 -3.9044 0.5568 H 1 noname 0.0580 53 H15 6.1971 5.4542 0.7342 H 1 noname 0.0630 54 H16 -3.7973 2.7078 1.5985 H 1 noname 0.0848 55 H17 -4.4637 -1.3671 0.1844 H 1 noname 0.0848 56 H18 8.0803 3.3583 -2.8718 H 1 noname 0.0449 57 H19 8.3944 1.5455 -2.4485 H 1 noname 0.0449 58 H20 7.1473 0.4725 -1.1322 H 1 noname 0.0449 59 H21 5.5515 1.2112 -0.4452 H 1 noname 0.0449 60 H22 6.4237 2.7796 -4.4033 H 1 noname 0.0443 61 H23 7.7372 1.4571 -4.7035 H 1 noname 0.0443 62 H24 5.5491 -0.5933 -2.4556 H 1 noname 0.0443 63 H25 4.4580 0.9475 -2.4611 H 1 noname 0.0443 64 H26 -8.3182 1.9114 1.8420 H 1 noname 0.1273 65 H27 -8.4683 0.1685 1.8420 H 1 noname 0.1273 66 H28 3.9253 1.3266 -4.1538 H 1 noname 0.0394 67 H29 5.0312 1.9748 -5.3888 H 1 noname 0.0394 68 H30 4.6127 0.2447 -5.3888 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 2 10 5 7 1 11 6 11 2 12 6 12 1 13 7 13 1 14 8 14 2 15 9 15 1 16 9 16 1 17 10 14 1 18 11 17 1 19 12 18 2 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 1 24 17 23 2 25 18 23 1 26 19 24 2 27 19 25 1 28 20 26 1 29 21 26 1 30 22 27 2 31 22 28 1 32 24 29 1 33 25 30 2 34 28 31 1 35 28 32 1 36 29 33 2 37 30 33 1 38 31 34 1 39 32 35 1 40 33 36 1 41 34 37 1 42 35 37 1 43 37 38 1 44 11 39 1 45 12 40 1 46 13 41 1 47 13 42 1 48 13 43 1 49 15 44 1 50 15 45 1 51 16 46 1 52 16 47 1 53 18 48 1 54 20 49 1 55 20 50 1 56 21 51 1 57 21 52 1 58 23 53 1 59 24 54 1 60 25 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 34 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 36 64 1 70 36 65 1 71 38 66 1 72 38 67 1 73 38 68 1 @SUBSTRUCTURE 1 noname 1