@MOLECULE 76971591 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2897 5.1185 -1.8555 O.3 1 noname -0.3892 2 O2 3.0015 5.6080 -3.3494 O.3 1 noname -0.2630 3 O3 3.1659 4.2277 -5.7106 O.3 1 noname -0.2590 4 O4 1.1223 3.3110 -7.6950 O.3 1 noname -0.2782 5 O5 1.1780 4.4086 -10.9703 O.3 1 noname -0.1955 6 N1 0.0925 7.8778 -1.3169 N.3 1 noname -0.3093 7 N2 2.6239 4.0267 -9.0985 N.2 1 noname -0.0798 8 N3 0.5216 3.5839 -8.8165 N.2 1 noname -0.0837 9 C1 0.5219 8.9671 -0.4414 C.3 1 noname 0.0099 10 C2 1.2169 6.9754 -1.5593 C.3 1 noname 0.0241 11 C3 0.7675 5.8354 -2.4756 C.3 1 noname 0.0904 12 C4 -0.6548 9.9116 -0.1877 C.3 1 noname -0.0474 13 C5 1.6610 9.7396 -1.1095 C.3 1 noname -0.0474 14 C6 1.0088 8.3901 0.8894 C.3 1 noname -0.0474 15 C7 1.9442 4.8910 -2.7293 C.3 1 noname 0.0807 16 C8 4.0397 4.7747 -3.5732 C.2 1 noname 0.0259 17 C9 4.1231 4.0745 -4.7711 C.2 1 noname 0.0256 18 C10 5.0253 4.6169 -2.6059 C.2 1 noname -0.0221 19 C11 5.1921 3.2164 -5.0016 C.2 1 noname -0.0217 20 C12 6.0943 3.7588 -2.8363 C.2 1 noname -0.0632 21 C13 6.1777 3.0586 -4.0342 C.2 1 noname -0.0634 22 C14 3.4711 3.4150 -6.8343 C.3 1 noname 0.1207 23 C15 2.4359 3.5807 -7.8504 C.2 1 noname 0.1760 24 C16 1.4278 4.0278 -9.6995 C.2 1 noname 0.1914 25 C17 0.8820 5.7971 -10.9989 C.3 1 noname 0.0456 26 H1 -0.2327 8.2633 -2.2058 H 1 noname 0.1228 27 H2 1.5638 6.5643 -0.6113 H 1 noname 0.0455 28 H3 2.0284 7.5257 -2.0353 H 1 noname 0.0455 29 H4 0.4207 6.2465 -3.4236 H 1 noname 0.0638 30 H5 1.3289 9.2022 1.5421 H 1 noname 0.0249 31 H6 -0.3347 10.7237 0.4651 H 1 noname 0.0249 32 H7 -1.4663 9.3612 0.2883 H 1 noname 0.0249 33 H8 -1.0017 10.3226 -1.1357 H 1 noname 0.0249 34 H9 1.9812 10.5518 -0.4568 H 1 noname 0.0249 35 H10 1.3142 10.1507 -2.0576 H 1 noname 0.0249 36 H11 2.4993 9.0668 -1.2903 H 1 noname 0.0249 37 H12 0.1972 7.8397 1.3654 H 1 noname 0.0249 38 H13 1.8471 7.7172 0.7086 H 1 noname 0.0249 39 H14 1.6241 4.0789 -3.3820 H 1 noname 0.0599 40 H15 2.2911 4.4799 -1.7812 H 1 noname 0.0599 41 H16 -0.5775 4.3883 -2.4423 H 1 noname 0.2106 42 H17 4.9641 5.1307 -1.7269 H 1 noname 0.0651 43 H18 5.2534 2.7026 -5.8806 H 1 noname 0.0651 44 H19 6.8175 3.6430 -2.1265 H 1 noname 0.0623 45 H20 6.9622 2.4290 -4.2033 H 1 noname 0.0623 46 H21 3.5139 2.3703 -6.5262 H 1 noname 0.0663 47 H22 4.4355 3.7120 -7.2463 H 1 noname 0.0663 48 H23 0.6803 6.1046 -12.0250 H 1 noname 0.0536 49 H24 0.0057 5.9946 -10.3815 H 1 noname 0.0536 50 H25 1.7328 6.3580 -10.6121 H 1 noname 0.0536 @BOND 1 11 1 1 2 1 41 1 3 2 15 1 4 2 16 1 5 3 17 1 6 3 22 1 7 4 8 1 8 4 23 1 9 5 24 1 10 5 25 1 11 6 9 1 12 6 10 1 13 6 26 1 14 7 23 2 15 7 24 1 16 8 24 2 17 9 12 1 18 9 13 1 19 9 14 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 15 1 24 11 29 1 25 12 31 1 26 12 32 1 27 12 33 1 28 13 34 1 29 13 35 1 30 13 36 1 31 14 30 1 32 14 37 1 33 14 38 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 18 2 38 17 19 2 39 18 20 1 40 18 42 1 41 19 21 1 42 19 43 1 43 20 21 2 44 20 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 25 48 1 50 25 49 1 51 25 50 1 @SUBSTRUCTURE 1 noname 1