@MOLECULE 71749342 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.3645 3.2006 0.2270 O.3 1 noname -0.1960 2 O2 2.3253 3.6095 -1.8830 O.2 1 noname -0.2506 3 O3 5.7554 4.8708 0.8857 O.3 1 noname -0.3869 4 N1 -1.4804 4.9211 1.2497 N.3 1 noname -0.3006 5 N2 3.5599 2.2300 -0.3600 N.3 1 noname -0.0181 6 C1 0.1689 5.2668 -0.7325 C.3 1 noname -0.0106 7 C2 0.1239 3.7315 -0.2984 C.3 1 noname 0.0842 8 C3 -1.2724 5.7473 -1.1663 C.3 1 noname -0.0350 9 C4 0.6445 6.1420 0.4917 C.3 1 noname -0.0350 10 C5 -0.9132 3.5721 0.8795 C.3 1 noname 0.0256 11 C6 -0.3508 5.8431 1.6822 C.3 1 noname -0.0013 12 C7 -2.2368 5.4782 0.0562 C.3 1 noname -0.0013 13 C8 2.3985 3.0635 -0.7609 C.2 1 noname 0.0561 14 C9 4.3857 1.6229 -1.4791 C.3 1 noname 0.0701 15 C10 4.3212 2.9220 0.7244 C.3 1 noname 0.0394 16 C11 5.7121 3.5314 0.3639 C.3 1 noname 0.0927 17 C12 5.4731 2.5509 -2.0148 C.2 1 noname -0.0317 18 C13 6.1134 3.4729 -1.0767 C.2 1 noname -0.0306 19 C14 3.5284 0.7823 -2.5116 C.2 1 noname -0.0452 20 C15 6.0008 2.4614 -3.3609 C.2 1 noname -0.0469 21 C16 7.2480 4.2613 -1.4768 C.2 1 noname -0.0453 22 C17 2.8019 -0.3201 -2.0768 C.2 1 noname -0.0508 23 C18 3.5023 1.1469 -3.8527 C.2 1 noname -0.0508 24 C19 7.1266 3.2345 -3.7415 C.2 1 noname -0.0577 25 C20 7.7321 4.1116 -2.8029 C.2 1 noname -0.0572 26 C21 2.0494 -1.0580 -2.9831 C.2 1 noname -0.0589 27 C22 2.7498 0.4090 -4.7590 C.2 1 noname -0.0589 28 C23 2.0233 -0.6934 -4.3242 C.2 1 noname -0.0612 29 H1 0.8523 5.4139 -1.5714 H 1 noname 0.0331 30 H2 -0.2452 3.1132 -1.1277 H 1 noname 0.0626 31 H3 -1.6054 5.1666 -2.0265 H 1 noname 0.0283 32 H4 -1.2209 6.8071 -1.4158 H 1 noname 0.0283 33 H5 0.5878 7.1979 0.2272 H 1 noname 0.0283 34 H6 1.6553 5.8876 0.8105 H 1 noname 0.0283 35 H7 -1.7216 2.9120 0.5651 H 1 noname 0.0457 36 H8 -0.3815 3.0714 1.6886 H 1 noname 0.0457 37 H9 -3.0139 4.7746 -0.2422 H 1 noname 0.0430 38 H10 -2.6838 6.4410 0.3040 H 1 noname 0.0430 39 H11 -0.7678 6.7801 2.0512 H 1 noname 0.0430 40 H12 0.1945 5.3296 2.4740 H 1 noname 0.0430 41 H13 4.9716 0.8441 -0.9805 H 1 noname 0.0575 42 H14 3.6936 3.6906 1.1754 H 1 noname 0.0467 43 H15 4.4966 2.2020 1.5237 H 1 noname 0.0467 44 H16 6.4667 2.9407 0.9002 H 1 noname 0.0665 45 H17 5.5601 1.8390 -4.0383 H 1 noname 0.0626 46 H18 7.6921 4.9095 -0.8263 H 1 noname 0.0626 47 H19 2.8210 -0.5876 -1.0927 H 1 noname 0.0626 48 H20 4.0354 1.9558 -4.1718 H 1 noname 0.0626 49 H21 5.6371 4.8465 1.8582 H 1 noname 0.2109 50 H22 7.5009 3.1609 -4.6875 H 1 noname 0.0622 51 H23 8.5456 4.6545 -3.0925 H 1 noname 0.0622 52 H24 1.5163 -1.8669 -2.6641 H 1 noname 0.0622 53 H25 2.7307 0.6765 -5.7431 H 1 noname 0.0622 54 H26 1.4711 -1.2349 -4.9893 H 1 noname 0.0622 @BOND 1 7 1 1 2 1 13 1 3 2 13 2 4 16 3 1 5 3 49 1 6 4 10 1 7 4 11 1 8 4 12 1 9 5 13 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 6 9 1 15 6 29 1 16 7 10 1 17 7 30 1 18 8 12 1 19 8 31 1 20 8 32 1 21 9 11 1 22 9 33 1 23 9 34 1 24 10 35 1 25 10 36 1 26 11 39 1 27 11 40 1 28 12 37 1 29 12 38 1 30 14 17 1 31 14 19 1 32 14 41 1 33 15 16 1 34 15 42 1 35 15 43 1 36 16 18 1 37 16 44 1 38 17 18 1 39 17 20 2 40 18 21 2 41 19 22 2 42 19 23 1 43 20 24 1 44 20 45 1 45 21 25 1 46 21 46 1 47 22 26 1 48 22 47 1 49 23 27 2 50 23 48 1 51 24 25 2 52 24 50 1 53 25 51 1 54 26 28 2 55 26 52 1 56 27 28 1 57 27 53 1 58 28 54 1 @SUBSTRUCTURE 1 noname 1