@MOLECULE 117587639 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1424 4.1902 -0.6300 O.2 1 noname -0.2953 2 O2 5.8334 7.0162 1.1277 O.3 1 noname -0.3915 3 N1 1.4081 -0.0066 -0.1988 N.3 1 noname -0.0320 4 C1 2.2238 -1.1548 -0.2647 C.3 1 noname -0.0545 5 C2 2.6033 -1.5928 1.1513 C.3 1 noname -0.0370 6 C3 0.0698 -0.0043 -0.1203 C.2 1 noname -0.0741 7 C4 -0.3635 1.3372 -0.1005 C.2 1 noname -0.0142 8 C5 3.4884 -2.8387 1.0797 C.3 1 noname -0.0520 9 C6 0.7617 2.1454 -0.1467 C.2 1 noname 0.0023 10 C7 1.8468 1.2690 -0.2045 C.2 1 noname -0.0604 11 C8 3.8679 -3.2767 2.4957 C.3 1 noname -0.0561 12 C9 -0.8389 -1.0903 0.0269 C.2 1 noname -0.0416 13 C10 -1.7370 1.6819 0.0243 C.2 1 noname -0.0344 14 C11 0.8012 3.5348 -0.1375 C.2 1 noname 0.0689 15 C12 -2.2250 -0.7628 0.2114 C.2 1 noname -0.0508 16 C13 -2.6686 0.6037 0.1947 C.2 1 noname -0.0532 17 C14 1.8901 4.1955 0.4194 C.2 1 noname -0.0153 18 C15 4.7531 -4.5226 2.4242 C.3 1 noname -0.0654 19 C16 1.9296 5.5849 0.4286 C.2 1 noname -0.0148 20 C17 2.9394 3.4667 0.9670 C.2 1 noname -0.0148 21 C18 4.0678 5.5167 1.5331 C.2 1 noname -0.0241 22 C19 3.0185 6.2455 0.9854 C.2 1 noname -0.0354 23 C20 4.0283 4.1273 1.5238 C.2 1 noname -0.0354 24 C21 5.2115 6.2106 2.1180 C.3 1 noname 0.0683 25 H1 1.6798 -1.9590 -0.7603 H 1 noname 0.0472 26 H2 3.1279 -0.9263 -0.8290 H 1 noname 0.0472 27 H3 1.6991 -1.8213 1.7155 H 1 noname 0.0283 28 H4 3.1472 -0.7886 1.6468 H 1 noname 0.0283 29 H5 2.9445 -3.6429 0.5842 H 1 noname 0.0267 30 H6 4.3926 -2.6102 0.5155 H 1 noname 0.0267 31 H7 2.8261 1.5514 -0.2450 H 1 noname 0.0799 32 H8 2.9638 -3.5052 3.0600 H 1 noname 0.0264 33 H9 4.4119 -2.4725 2.9912 H 1 noname 0.0264 34 H10 -0.5195 -2.0587 0.0023 H 1 noname 0.0642 35 H11 -2.0469 2.6532 -0.0060 H 1 noname 0.0629 36 H12 -2.9036 -1.5103 0.3564 H 1 noname 0.0623 37 H13 -3.6612 0.8107 0.3056 H 1 noname 0.0622 38 H14 5.0234 -4.8346 3.4330 H 1 noname 0.0230 39 H15 4.2091 -5.3267 1.9287 H 1 noname 0.0230 40 H16 5.6572 -4.2940 1.8600 H 1 noname 0.0230 41 H17 1.1596 6.1197 0.0267 H 1 noname 0.0630 42 H18 2.9104 2.4471 0.9602 H 1 noname 0.0630 43 H19 3.0475 7.2651 0.9922 H 1 noname 0.0626 44 H20 4.7983 3.5925 1.9257 H 1 noname 0.0626 45 H21 4.8723 6.8417 2.9394 H 1 noname 0.0614 46 H22 5.9271 5.4791 2.4933 H 1 noname 0.0614 47 H23 6.6011 7.4820 1.5203 H 1 noname 0.2105 @BOND 1 1 14 2 2 2 24 1 3 2 47 1 4 3 4 1 5 3 6 1 6 3 10 1 7 4 5 1 8 4 25 1 9 4 26 1 10 5 8 1 11 5 27 1 12 5 28 1 13 6 7 1 14 6 12 2 15 7 9 1 16 7 13 2 17 8 11 1 18 8 29 1 19 8 30 1 20 9 10 2 21 9 14 1 22 10 31 1 23 11 18 1 24 11 32 1 25 11 33 1 26 12 15 1 27 12 34 1 28 13 16 1 29 13 35 1 30 14 17 1 31 15 16 2 32 15 36 1 33 16 37 1 34 17 19 2 35 17 20 1 36 18 38 1 37 18 39 1 38 18 40 1 39 19 22 1 40 19 41 1 41 20 23 2 42 20 42 1 43 21 22 2 44 21 23 1 45 21 24 1 46 22 43 1 47 23 44 1 48 24 45 1 49 24 46 1 @SUBSTRUCTURE 1 noname 1