@MOLECULE 115899 71 74 1 SMALL USER_CHARGES @ATOM 1 O1 2.6556 -0.4155 6.0189 O.2 1 noname -0.2920 2 C1 2.3163 0.3602 5.0993 C.2 1 noname 0.0271 3 N1 2.9058 1.7259 4.9833 N.3 1 noname -0.0639 4 C2 1.3197 -0.0412 4.0908 C.2 1 noname 0.0246 5 C3 3.6080 2.0561 6.2564 C.3 1 noname 0.0189 6 C4 2.0835 2.8263 4.3387 C.3 1 noname 0.0189 7 C5 1.7547 -0.5355 2.8235 C.2 1 noname 0.0466 8 C6 -0.0442 0.2016 4.4328 C.2 1 noname -0.0019 9 C7 2.7148 2.8261 7.2843 C.3 1 noname 0.0116 10 C8 1.5712 3.9518 5.2820 C.3 1 noname 0.0116 11 O2 3.0601 -0.7707 2.5724 O.3 1 noname -0.2683 12 C9 0.7576 -0.7701 1.8361 C.2 1 noname 0.0106 13 C10 -1.0204 -0.0350 3.4293 C.2 1 noname -0.0298 14 N2 1.5098 3.4990 6.6979 N.3 1 noname -0.3007 15 C11 3.3764 -2.1092 2.9257 C.3 1 noname 0.0423 16 C12 -0.6311 -0.5255 2.1178 C.2 1 noname -0.0054 17 C13 1.1133 4.6183 7.5507 C.3 1 noname -0.0017 18 C14 -1.6543 -0.7670 1.1199 C.2 1 noname 0.0476 19 C15 0.7770 4.0991 8.9501 C.3 1 noname -0.0407 20 N3 -2.7852 0.0057 1.2605 N.2 1 noname -0.2225 21 C16 -1.6107 -1.7335 0.0480 C.2 1 noname 0.0404 22 C17 0.3620 5.2705 9.8426 C.3 1 noname -0.0549 23 C18 -3.8961 -0.0981 0.4770 C.2 1 noname 0.0454 24 C19 -0.6338 -2.5684 -0.2798 C.1 1 noname -0.0101 25 C20 -2.7712 -1.8257 -0.7447 C.2 1 noname 0.0369 26 C21 0.0257 4.7513 11.2420 C.3 1 noname -0.0653 27 N4 -3.8544 -1.0325 -0.5151 N.2 1 noname -0.2311 28 C22 0.2363 -3.3375 -0.6088 C.1 1 noname -0.0269 29 C23 -2.8140 -2.7933 -1.8372 C.3 1 noname 0.0467 30 C24 1.2074 -4.1786 -0.9577 C.2 1 noname -0.0258 31 C25 -3.9623 -3.7768 -1.6027 C.3 1 noname -0.0597 32 C26 2.4933 -4.0830 -0.3390 C.2 1 noname 0.0129 33 C27 0.9951 -5.1944 -1.9493 C.2 1 noname -0.0243 34 N5 3.4642 -4.9823 -0.7365 N.2 1 noname -0.2633 35 C28 2.0126 -6.1123 -2.3439 C.2 1 noname -0.0315 36 C29 3.2676 -5.9622 -1.6899 C.2 1 noname 0.0173 37 N6 4.2764 -6.7862 -2.0045 N.3 1 noname -0.1209 38 H1 3.8446 1.0915 6.7054 H 1 noname 0.0449 39 H2 4.4109 2.7341 5.9670 H 1 noname 0.0449 40 H3 2.7669 3.3120 3.6423 H 1 noname 0.0449 41 H4 1.1911 2.3237 3.9656 H 1 noname 0.0449 42 H5 -0.3297 0.5546 5.4237 H 1 noname 0.0631 43 H6 2.3104 2.0758 7.9637 H 1 noname 0.0444 44 H7 3.3255 3.6409 7.6734 H 1 noname 0.0444 45 H8 2.3148 4.7485 5.2634 H 1 noname 0.0444 46 H9 0.5398 4.1622 4.9989 H 1 noname 0.0444 47 H10 1.0599 -1.1399 0.8564 H 1 noname 0.0657 48 H11 -2.0666 0.1596 3.6653 H 1 noname 0.0629 49 H12 3.3985 -2.2029 4.0114 H 1 noname 0.0535 50 H13 2.6206 -2.7807 2.5184 H 1 noname 0.0535 51 H14 4.3528 -2.3714 2.5184 H 1 noname 0.0535 52 H15 1.9936 5.2550 7.6390 H 1 noname 0.0430 53 H16 0.1950 5.0150 7.1177 H 1 noname 0.0430 54 H17 -0.0981 3.4576 8.8458 H 1 noname 0.0279 55 H18 1.7005 3.6976 9.3671 H 1 noname 0.0279 56 H19 1.2370 5.9120 9.9469 H 1 noname 0.0264 57 H20 -0.5616 5.6720 9.4256 H 1 noname 0.0264 58 H21 -4.7710 0.5324 0.6354 H 1 noname 0.1061 59 H22 0.0273 3.6613 11.2352 H 1 noname 0.0230 60 H23 0.7704 5.1113 11.9518 H 1 noname 0.0230 61 H24 -0.9602 5.1113 11.5358 H 1 noname 0.0230 62 H25 -3.0486 -2.2215 -2.7351 H 1 noname 0.0329 63 H26 -1.8819 -3.3551 -1.7769 H 1 noname 0.0329 64 H27 -4.1154 -3.9079 -0.5315 H 1 noname 0.0234 65 H28 -4.8738 -3.3857 -2.0547 H 1 noname 0.0234 66 H29 -3.7159 -4.7376 -2.0547 H 1 noname 0.0234 67 H30 2.7291 -3.3384 0.4214 H 1 noname 0.0853 68 H31 0.0171 -5.2721 -2.4240 H 1 noname 0.0637 69 H32 1.8419 -6.8804 -3.0981 H 1 noname 0.0656 70 H33 4.1033 -7.7742 -2.1231 H 1 noname 0.1257 71 H34 5.2099 -6.4193 -2.1231 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 21 25 2 27 22 26 1 28 23 27 2 29 24 28 3 30 25 29 1 31 25 27 1 32 28 30 1 33 29 31 1 34 30 32 2 35 30 33 1 36 32 34 1 37 33 35 2 38 34 36 2 39 35 36 1 40 36 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 12 47 1 51 13 48 1 52 15 49 1 53 15 50 1 54 15 51 1 55 17 52 1 56 17 53 1 57 19 54 1 58 19 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 26 59 1 63 26 60 1 64 26 61 1 65 29 62 1 66 29 63 1 67 31 64 1 68 31 65 1 69 31 66 1 70 32 67 1 71 33 68 1 72 35 69 1 73 37 70 1 74 37 71 1 @SUBSTRUCTURE 1 noname 1