@MOLECULE DB06176 72 73 1 SMALL USER_CHARGES @ATOM 1 S1 -8.7463 -2.0707 -0.1102 S.3 1 noname -0.0921 2 S2 -9.5268 -2.3457 -2.0745 S.3 1 noname -0.0928 3 C1 -7.0819 -1.2563 0.1973 C.3 1 noname 0.0341 4 C2 -9.3370 -3.9659 -2.9502 C.3 1 noname 0.0072 5 C3 -5.8960 -2.2888 0.3678 C.3 1 noname 0.1264 6 C4 -8.3958 -4.0828 -4.2178 C.3 1 noname -0.0250 7 N1 -4.5135 -2.1688 0.6734 N.2 1 noname -0.2134 8 C5 -6.3348 -3.1141 1.4368 C.2 1 noname 0.0479 9 C6 -7.6848 -5.3665 -4.4526 C.2 1 noname -0.0759 10 C7 -3.3924 -2.4112 0.0572 C.2 1 noname 0.0342 11 O1 -6.3613 -2.6954 2.6987 O.3 1 noname -0.2556 12 N2 -6.7558 -4.2924 1.2268 N.2 1 noname -0.1819 13 C8 -6.4005 -5.8462 -4.4711 C.2 1 noname -0.0679 14 O2 -2.3464 -2.3936 0.8854 O.3 1 noname -0.2582 15 C9 -3.1537 -2.6267 -1.3968 C.3 1 noname 0.1184 16 C10 -6.9335 -5.0903 0.2190 C.2 1 noname 0.0529 17 C11 -4.9954 -5.3530 -4.2976 C.3 1 noname 0.0930 18 N3 -2.5585 -3.8001 -1.9650 N.2 1 noname -0.2223 19 C12 -2.4421 -1.3208 -1.9648 C.3 1 noname -0.0166 20 C13 -6.8978 -4.8531 -1.1764 C.2 1 noname 0.0367 21 C14 -7.3116 -6.3223 0.6533 C.2 1 noname 0.0047 22 O3 -4.9443 -4.0243 -4.7295 O.3 1 noname -0.1942 23 C15 -4.1971 -5.5376 -2.9352 C.3 1 noname 0.0422 24 C16 -2.8995 -4.8708 -2.6339 C.2 1 noname 0.0223 25 C17 -2.1696 -1.2359 -3.4744 C.3 1 noname -0.0603 26 C18 -1.0437 -0.9350 -1.4393 C.3 1 noname -0.0603 27 O4 -7.4664 -5.8796 -1.8184 O.3 1 noname -0.2527 28 N4 -6.5094 -3.9635 -2.0795 N.2 1 noname -0.2057 29 C19 -7.5630 -6.9412 1.9391 C.3 1 noname -0.0444 30 C20 -5.2021 -2.9160 -4.0221 C.2 1 noname 0.1553 31 O5 -1.8314 -5.4953 -3.1047 O.3 1 noname -0.2643 32 C21 -5.9215 -2.7609 -2.6911 C.3 1 noname 0.1407 33 O6 -4.7345 -1.9585 -4.6770 O.2 1 noname -0.2443 34 C22 -6.6467 -1.3744 -2.7690 C.3 1 noname -0.0148 35 C23 -7.4170 -0.8433 -4.0044 C.3 1 noname -0.0602 36 C24 -5.7159 -0.2815 -2.2398 C.3 1 noname -0.0602 37 H1 -6.7875 -0.7020 -0.6938 H 1 noname 0.0416 38 H2 -7.1037 -0.7581 1.1666 H 1 noname 0.0416 39 H3 -8.8464 -4.6583 -2.2660 H 1 noname 0.0392 40 H4 -10.3020 -4.2231 -3.3868 H 1 noname 0.0392 41 H5 -5.6881 -2.5695 -0.6647 H 1 noname 0.0651 42 H6 -9.0455 -3.9892 -5.0881 H 1 noname 0.0318 43 H7 -7.5869 -3.3689 -4.0623 H 1 noname 0.0318 44 H8 -8.3029 -6.2334 -4.6859 H 1 noname 0.0573 45 H9 -6.3736 -3.4537 3.2873 H 1 noname 0.2196 46 H10 -6.5324 -6.9078 -4.6805 H 1 noname 0.0600 47 H11 -2.6573 -2.3989 1.7937 H 1 noname 0.2196 48 H12 -4.1509 -2.9518 -1.6934 H 1 noname 0.0644 49 H13 -4.4653 -5.9741 -5.0197 H 1 noname 0.0660 50 H14 -3.2232 -0.6404 -1.6257 H 1 noname 0.0324 51 H15 -7.4423 -6.9547 -0.2249 H 1 noname 0.0596 52 H16 -4.8482 -5.1237 -2.1653 H 1 noname 0.0384 53 H17 -3.9215 -6.5918 -2.9071 H 1 noname 0.0384 54 H18 -2.0951 -2.2420 -3.8873 H 1 noname 0.0234 55 H19 -2.9861 -0.7028 -3.9616 H 1 noname 0.0234 56 H20 -1.2344 -0.7028 -3.6455 H 1 noname 0.0234 57 H21 -1.0517 -0.9372 -0.3494 H 1 noname 0.0234 58 H22 -0.3090 -1.6556 -1.7987 H 1 noname 0.0234 59 H23 -0.7823 0.0603 -1.7987 H 1 noname 0.0234 60 H24 -7.8130 -6.5052 -1.1780 H 1 noname 0.2199 61 H25 -7.5418 -8.0256 1.8308 H 1 noname 0.0274 62 H26 -6.7947 -6.6317 2.6477 H 1 noname 0.0274 63 H27 -8.5416 -6.6317 2.3062 H 1 noname 0.0274 64 H28 -1.2953 -5.8087 -2.3726 H 1 noname 0.2195 65 H29 -5.2708 -2.7925 -1.8172 H 1 noname 0.0664 66 H30 -7.5153 -1.6072 -2.1531 H 1 noname 0.0324 67 H31 -7.7839 -1.6843 -4.5929 H 1 noname 0.0234 68 H32 -8.2596 -0.2361 -3.6738 H 1 noname 0.0234 69 H33 -6.7492 -0.2361 -4.6155 H 1 noname 0.0234 70 H34 -5.7254 -0.2926 -1.1499 H 1 noname 0.0234 71 H35 -4.7021 -0.4637 -2.5963 H 1 noname 0.0234 72 H36 -6.0572 0.6904 -2.5963 H 1 noname 0.0234 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 2 12 9 13 2 13 10 14 1 14 10 15 1 15 12 16 1 16 13 17 1 17 15 18 1 18 15 19 1 19 16 20 1 20 16 21 2 21 17 22 1 22 17 23 1 23 18 24 2 24 19 25 1 25 19 26 1 26 20 27 1 27 20 28 2 28 21 29 1 29 22 30 1 30 23 24 1 31 24 31 1 32 28 32 1 33 30 33 2 34 30 32 1 35 32 34 1 36 34 35 1 37 34 36 1 38 3 37 1 39 3 38 1 40 4 39 1 41 4 40 1 42 5 41 1 43 6 42 1 44 6 43 1 45 9 44 1 46 11 45 1 47 13 46 1 48 14 47 1 49 15 48 1 50 17 49 1 51 19 50 1 52 21 51 1 53 23 52 1 54 23 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 61 27 60 1 62 29 61 1 63 29 62 1 64 29 63 1 65 31 64 1 66 32 65 1 67 34 66 1 68 35 67 1 69 35 68 1 70 35 69 1 71 36 70 1 72 36 71 1 73 36 72 1 @SUBSTRUCTURE 1 noname 1