@MOLECULE 67979346 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9489 3.2366 -1.9194 O.3 1 noname -0.3813 2 N1 -4.0275 -1.6205 0.0204 N.2 1 noname -0.2293 3 N2 -2.7345 -2.2790 -1.5451 N.2 1 noname -0.2302 4 N3 -4.3098 -3.1914 -2.9523 N.3 1 noname -0.1269 5 N4 -3.6984 -7.7437 2.2299 N.2 1 noname -0.2462 6 C1 -1.8477 -0.2989 -0.1366 C.3 1 noname 0.0245 7 C2 -2.6715 -1.6449 -0.3049 C.3 1 noname 0.1837 8 C3 -1.0532 0.0459 -1.4489 C.3 1 noname -0.0403 9 C4 -2.6530 0.8945 0.5195 C.3 1 noname -0.0403 10 C5 -0.7626 -0.5765 0.9312 C.3 1 noname 0.0166 11 C6 -2.0119 -2.5005 0.6762 C.2 1 noname -0.0308 12 C7 -1.6972 1.1963 -2.2644 C.3 1 noname -0.0260 13 C8 -2.1409 2.3157 0.1379 C.3 1 noname -0.0260 14 C9 -1.0342 -1.8744 1.4536 C.2 1 noname -0.0329 15 C10 -1.8696 2.4795 -1.3928 C.3 1 noname 0.0573 16 C11 -2.3963 -3.8218 0.9943 C.2 1 noname -0.0256 17 C12 -0.4323 -2.3914 2.6203 C.2 1 noname -0.0538 18 C13 -4.7376 -2.1800 -0.8792 C.2 1 noname 0.0407 19 C14 -3.9342 -2.5830 -1.8546 C.2 1 noname -0.0353 20 C15 -1.8619 -4.4359 2.1713 C.2 1 noname -0.0415 21 C16 -0.8908 -3.6933 2.9596 C.2 1 noname -0.0430 22 C17 -6.1576 -2.3447 -0.8424 C.3 1 noname -0.0194 23 C18 -2.6634 3.5965 -3.2630 C.3 1 noname 0.0359 24 C19 -2.3388 -5.7504 2.5721 C.2 1 noname -0.0019 25 C20 -1.8899 -6.3947 3.7766 C.2 1 noname -0.0121 26 C21 -3.2968 -6.5063 1.8008 C.2 1 noname -0.0005 27 C22 -2.2856 -7.6672 4.2417 C.2 1 noname 0.0139 28 C23 -3.2278 -8.3126 3.3844 C.2 1 noname 0.0121 29 C24 -1.8401 -8.1951 5.3335 C.1 1 noname -0.0411 30 C25 -1.4283 -8.6830 6.3425 C.1 1 noname -0.0818 31 C26 -0.9586 -9.2395 7.4935 C.3 1 noname -0.0023 32 H1 -3.7080 0.8067 0.2603 H 1 noname 0.0275 33 H2 -2.6395 0.7854 1.6039 H 1 noname 0.0275 34 H3 -0.9788 -0.8445 -2.0731 H 1 noname 0.0275 35 H4 -0.0723 0.4012 -1.1331 H 1 noname 0.0275 36 H5 -0.8420 0.1607 1.7301 H 1 noname 0.0323 37 H6 0.2555 -0.5653 0.5420 H 1 noname 0.0323 38 H7 -2.6704 0.8768 -2.6372 H 1 noname 0.0293 39 H8 -2.8669 3.0621 0.4602 H 1 noname 0.0293 40 H9 -1.1810 2.4439 0.6383 H 1 noname 0.0293 41 H10 -1.0988 1.4227 -3.1468 H 1 noname 0.0293 42 H11 -0.9589 3.0676 -1.5164 H 1 noname 0.0602 43 H12 -3.0452 -4.3307 0.3940 H 1 noname 0.0633 44 H13 0.2625 -1.8816 3.1660 H 1 noname 0.0625 45 H14 -0.5182 -4.1311 3.8022 H 1 noname 0.0629 46 H15 -6.6354 -1.3667 -0.7843 H 1 noname 0.0296 47 H16 -6.4323 -2.9358 0.0312 H 1 noname 0.0296 48 H17 -6.4874 -2.8571 -1.7462 H 1 noname 0.0296 49 H18 -3.4921 4.1779 -3.6673 H 1 noname 0.0529 50 H19 -2.5272 2.6946 -3.8596 H 1 noname 0.0529 51 H20 -1.7519 4.1935 -3.2934 H 1 noname 0.0529 52 H21 -3.5319 -3.3784 -3.5007 H 1 noname 0.1258 53 H22 -4.9227 -2.6224 -3.4438 H 1 noname 0.1258 54 H23 -1.2204 -5.8824 4.3507 H 1 noname 0.0643 55 H24 -3.6748 -6.1189 0.9362 H 1 noname 0.0845 56 H25 -3.5661 -9.2395 3.6433 H 1 noname 0.0852 57 H26 -1.7980 -9.5423 8.1196 H 1 noname 0.0365 58 H27 -0.3510 -10.1121 7.2536 H 1 noname 0.0365 59 H28 -0.3510 -8.5096 8.0284 H 1 noname 0.0365 @BOND 1 1 15 1 2 1 23 1 3 7 2 1 4 2 18 2 5 3 7 1 6 3 19 2 7 4 19 1 8 4 52 1 9 4 53 1 10 5 26 1 11 5 28 2 12 6 7 1 13 6 8 1 14 6 9 1 15 6 10 1 16 7 11 1 17 8 12 1 18 8 34 1 19 8 35 1 20 9 13 1 21 9 32 1 22 9 33 1 23 10 14 1 24 10 36 1 25 10 37 1 26 11 14 2 27 11 16 1 28 12 15 1 29 12 38 1 30 12 41 1 31 13 15 1 32 13 39 1 33 13 40 1 34 14 17 1 35 15 42 1 36 16 20 2 37 16 43 1 38 17 21 2 39 17 44 1 40 18 19 1 41 18 22 1 42 20 21 1 43 20 24 1 44 21 45 1 45 22 46 1 46 22 47 1 47 22 48 1 48 23 49 1 49 23 50 1 50 23 51 1 51 24 25 1 52 24 26 2 53 25 27 2 54 25 54 1 55 26 55 1 56 27 28 1 57 27 29 1 58 28 56 1 59 29 30 3 60 30 31 1 61 31 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1