@MOLECULE 87280384 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6629 -2.3289 0.4116 O.2 1 noname -0.2612 2 O2 3.9343 -0.3151 6.1927 O.3 1 noname -0.3144 3 O3 2.3277 -1.7311 2.4699 O.2 1 noname -0.2813 4 O4 5.2401 2.9485 7.1391 O.3 1 noname -0.2088 5 O5 5.4445 0.9638 8.1838 O.2 1 noname -0.2452 6 N1 -1.6847 -4.0334 -0.7658 N.3 1 noname -0.1622 7 N2 -2.1084 -5.2304 -0.4336 N.3 1 noname -0.0136 8 N3 -0.5521 -4.3565 2.5288 N.3 1 noname 0.0341 9 N4 0.3601 -3.4915 2.7007 N.2 1 noname -0.2571 10 C1 -1.1316 0.2483 -5.3219 C.3 1 noname -0.0489 11 C2 -0.4727 -0.7851 -6.2741 C.3 1 noname -0.0489 12 C3 -1.0598 -0.1818 -3.8284 C.3 1 noname 0.0071 13 C4 -1.0729 -2.2097 -6.1086 C.3 1 noname 0.0055 14 C5 -1.3025 -1.6348 -3.6189 C.2 1 noname -0.0503 15 C6 -1.3208 -2.5994 -4.6943 C.2 1 noname -0.0592 16 C7 -1.4801 -2.0809 -2.2883 C.2 1 noname -0.0342 17 C8 -1.6780 -3.4843 -2.0420 C.2 1 noname -0.0221 18 C9 -1.5808 -3.9764 -4.4850 C.2 1 noname -0.0558 19 C10 -1.7566 -4.3897 -3.1459 C.2 1 noname -0.0384 20 C11 -1.1224 -3.4879 0.3204 C.2 1 noname 0.1157 21 C12 -1.8067 -5.5412 0.8359 C.2 1 noname -0.0345 22 C13 -1.1428 -4.4432 1.3259 C.2 1 noname 0.0293 23 C14 -2.1171 -6.7797 1.5440 C.3 1 noname -0.0265 24 C15 1.0672 -3.3124 3.7330 C.2 1 noname 0.0679 25 C16 2.6285 -1.8271 4.8600 C.2 1 noname 0.0726 26 C17 2.0326 -2.2430 3.5714 C.2 1 noname 0.1158 27 C18 0.9625 -4.0547 4.8757 C.2 1 noname 0.0114 28 C19 3.1999 -0.5862 5.0839 C.2 1 noname 0.0834 29 C20 2.4736 -2.6241 5.9371 C.2 1 noname -0.0056 30 C21 1.6845 -3.7512 5.9617 C.2 1 noname -0.0306 31 C22 3.0403 0.6173 4.3891 C.2 1 noname 0.0296 32 C23 4.2490 0.9917 6.2338 C.2 1 noname 0.0927 33 C24 3.6895 1.6023 5.1065 C.2 1 noname 0.0512 34 C25 4.9970 1.6231 7.2207 C.2 1 noname 0.1235 35 H1 -2.1732 0.3939 -5.6083 H 1 noname 0.0270 36 H2 -0.6607 1.2237 -5.4443 H 1 noname 0.0270 37 H3 -0.5945 -0.4572 -7.3065 H 1 noname 0.0270 38 H4 0.5771 -0.8512 -5.9884 H 1 noname 0.0270 39 H5 -0.0857 0.0866 -3.4195 H 1 noname 0.0316 40 H6 -1.7422 0.4030 -3.2116 H 1 noname 0.0316 41 H7 -0.4114 -2.9392 -6.5759 H 1 noname 0.0316 42 H8 -2.0302 -2.2938 -6.6231 H 1 noname 0.0316 43 H9 -1.4680 -1.4167 -1.5143 H 1 noname 0.0642 44 H10 -1.6382 -4.6354 -5.2614 H 1 noname 0.0626 45 H11 -1.9473 -5.3741 -2.9587 H 1 noname 0.0640 46 H12 -2.5848 -5.8221 -1.0367 H 1 noname 0.1483 47 H13 -1.6498 -7.6193 1.0295 H 1 noname 0.0291 48 H14 -3.1973 -6.9238 1.5676 H 1 noname 0.0291 49 H15 -1.7361 -6.7206 2.5635 H 1 noname 0.0291 50 H16 -0.2227 -5.2304 2.7910 H 1 noname 0.1561 51 H17 0.3443 -4.8275 4.9009 H 1 noname 0.0647 52 H18 2.9599 -2.3822 6.7648 H 1 noname 0.0631 53 H19 1.6513 -4.3265 6.7667 H 1 noname 0.0623 54 H20 2.5359 0.7442 3.5116 H 1 noname 0.0651 55 H21 3.7498 2.5903 4.8605 H 1 noname 0.0653 56 H22 6.0636 3.3200 7.5189 H 1 noname 0.2217 @BOND 1 1 20 2 2 2 28 1 3 2 32 1 4 3 26 2 5 4 34 1 6 4 56 1 7 5 34 2 8 6 7 1 9 6 17 1 10 6 20 1 11 7 21 1 12 7 46 1 13 8 9 1 14 8 22 1 15 8 50 1 16 9 24 2 17 10 11 1 18 10 12 1 19 10 35 1 20 10 36 1 21 11 13 1 22 11 37 1 23 11 38 1 24 12 14 1 25 12 39 1 26 12 40 1 27 13 15 1 28 13 41 1 29 13 42 1 30 14 15 2 31 14 16 1 32 15 18 1 33 16 17 2 34 16 43 1 35 17 19 1 36 18 19 2 37 18 44 1 38 19 45 1 39 20 22 1 40 21 22 2 41 21 23 1 42 23 47 1 43 23 48 1 44 23 49 1 45 24 26 1 46 24 27 1 47 25 26 1 48 25 28 1 49 25 29 2 50 27 30 2 51 27 51 1 52 28 31 2 53 29 30 1 54 29 52 1 55 30 53 1 56 31 33 1 57 31 54 1 58 32 33 2 59 32 34 1 60 33 55 1 @SUBSTRUCTURE 1 noname 1