@MOLECULE 58004815 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1655 3.7061 -2.0656 O.2 1 noname -0.2956 2 N1 -1.6459 1.8210 -0.9482 N.3 1 noname -0.0770 3 C1 0.0068 0.0994 -0.5067 C.3 1 noname -0.0232 4 C2 -0.2852 1.6271 -0.6335 C.3 1 noname 0.0173 5 C3 0.0853 2.4783 0.6282 C.3 1 noname -0.0344 6 C4 0.0153 -0.5189 0.9278 C.3 1 noname -0.0484 7 C5 -0.4302 1.8475 1.9606 C.3 1 noname -0.0427 8 C6 -0.7062 0.3158 2.0452 C.3 1 noname -0.0503 9 C7 -1.0143 -0.7074 -1.3199 C.3 1 noname -0.0428 10 C8 -3.4304 3.0860 -1.9965 C.3 1 noname 0.0327 11 C9 -3.5857 4.3645 -2.8225 C.3 1 noname -0.0414 12 C10 -3.9296 4.3704 -1.3316 C.3 1 noname -0.0414 13 C11 -2.0215 2.8853 -1.6706 C.2 1 noname 0.0397 14 C12 0.4882 2.2646 3.1110 C.3 1 noname -0.0624 15 C13 -0.9272 -0.3029 -2.7929 C.3 1 noname -0.0624 16 C14 -0.7106 -2.2006 -1.1822 C.3 1 noname -0.0624 17 H1 0.9901 -0.0758 -0.9651 H 1 noname 0.0321 18 H2 0.2423 2.0229 -1.5013 H 1 noname 0.0472 19 H3 -0.3219 3.4836 0.5207 H 1 noname 0.0285 20 H4 1.1736 2.4870 0.6888 H 1 noname 0.0285 21 H5 -0.4083 -1.5226 0.8933 H 1 noname 0.0270 22 H6 1.0642 -0.5510 1.2226 H 1 noname 0.0270 23 H7 -1.3985 2.3016 2.1709 H 1 noname 0.0300 24 H8 -1.7803 0.1369 1.9958 H 1 noname 0.0269 25 H9 -0.4162 -0.0566 3.0277 H 1 noname 0.0269 26 H10 -2.0180 -0.5048 -0.9462 H 1 noname 0.0300 27 H11 -4.1974 2.3343 -1.8099 H 1 noname 0.0397 28 H12 -5.0114 4.3188 -1.2081 H 1 noname 0.0274 29 H13 -3.2386 4.8949 -0.6717 H 1 noname 0.0274 30 H14 -4.5041 4.3101 -3.4070 H 1 noname 0.0274 31 H15 -2.6708 4.8754 -3.1225 H 1 noname 0.0274 32 H16 -2.3102 1.1840 -0.6417 H 1 noname 0.1313 33 H17 0.1284 1.8243 4.0410 H 1 noname 0.0233 34 H18 0.4891 3.3509 3.1998 H 1 noname 0.0233 35 H19 1.5014 1.9155 2.9119 H 1 noname 0.0233 36 H20 -1.6525 -0.8760 -3.3705 H 1 noname 0.0233 37 H21 -1.1435 0.7609 -2.8910 H 1 noname 0.0233 38 H22 -1.4359 -2.7737 -1.7599 H 1 noname 0.0233 39 H23 -0.7727 -2.4888 -0.1328 H 1 noname 0.0233 40 H24 0.2931 -2.4032 -1.5559 H 1 noname 0.0233 41 H25 0.0765 -0.5055 -3.1665 H 1 noname 0.0233 @BOND 1 1 13 2 2 4 2 1 3 2 13 1 4 2 32 1 5 3 4 1 6 3 6 1 7 3 9 1 8 3 17 1 9 4 5 1 10 4 18 1 11 5 7 1 12 5 19 1 13 5 20 1 14 6 8 1 15 6 21 1 16 6 22 1 17 7 8 1 18 7 14 1 19 7 23 1 20 8 24 1 21 8 25 1 22 9 15 1 23 9 16 1 24 9 26 1 25 10 11 1 26 10 12 1 27 10 13 1 28 10 27 1 29 11 12 1 30 11 30 1 31 11 31 1 32 12 28 1 33 12 29 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 15 41 1 40 16 38 1 41 16 39 1 42 16 40 1 @SUBSTRUCTURE 1 noname 1