@MOLECULE 76962711 46 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.6842 -2.0405 0.7092 O.3 1 noname -0.3720 2 N1 -2.7146 -0.1442 0.7546 N.3 1 noname -0.3003 3 C1 -3.9959 0.4542 0.3510 C.3 1 noname -0.0016 4 C2 -2.3910 0.7820 1.8423 C.3 1 noname -0.0016 5 C3 -3.6348 0.6561 2.7069 C.3 1 noname -0.0392 6 C4 -4.7603 0.6664 1.6607 C.3 1 noname -0.0392 7 C5 -1.7051 -0.1006 -0.3199 C.3 1 noname 0.0288 8 C6 -0.3960 -0.7522 0.1788 C.3 1 noname 0.0952 9 C7 0.6538 -0.7088 -0.8700 C.2 1 noname -0.0418 10 C8 0.5170 -2.6427 1.1687 C.3 1 noname 0.0478 11 C9 0.2071 -4.0281 1.7391 C.3 1 noname -0.0272 12 C10 1.5013 -4.6770 2.2342 C.3 1 noname -0.0449 13 C11 1.5124 0.4544 -0.9873 C.2 1 noname -0.0486 14 C12 0.8223 -1.8216 -1.7627 C.2 1 noname -0.0486 15 C13 1.1914 -6.0624 2.8046 C.3 1 noname -0.0627 16 C14 2.4820 -4.8134 1.0678 C.3 1 noname -0.0627 17 C15 2.5316 0.4958 -1.9793 C.2 1 noname -0.0583 18 C16 1.8393 -1.7940 -2.7595 C.2 1 noname -0.0583 19 C17 2.6765 -0.6372 -2.8483 C.2 1 noname -0.0610 20 H1 -2.3237 1.7960 1.4481 H 1 noname 0.0430 21 H2 -1.4568 0.5521 2.3546 H 1 noname 0.0430 22 H3 -4.5423 -0.2477 -0.2789 H 1 noname 0.0430 23 H4 -3.8032 1.4040 -0.1478 H 1 noname 0.0430 24 H5 -5.4255 -0.1794 1.8344 H 1 noname 0.0280 25 H6 -5.3060 1.6089 1.6156 H 1 noname 0.0280 26 H7 -3.7240 1.5351 3.3453 H 1 noname 0.0280 27 H8 -3.6260 -0.2979 3.2340 H 1 noname 0.0280 28 H9 -2.0748 -0.6462 -1.1880 H 1 noname 0.0461 29 H10 -1.5058 0.9244 -0.6325 H 1 noname 0.0461 30 H11 -0.0248 -0.2028 1.0387 H 1 noname 0.0668 31 H12 0.9610 -2.0207 1.9459 H 1 noname 0.0566 32 H13 1.2156 -2.7399 0.3377 H 1 noname 0.0566 33 H14 -0.4916 -3.9310 2.5701 H 1 noname 0.0292 34 H15 -0.2370 -4.6501 0.9619 H 1 noname 0.0292 35 H16 1.9453 -4.0550 3.0114 H 1 noname 0.0298 36 H17 1.3851 1.2455 -0.3562 H 1 noname 0.0626 37 H18 0.2113 -2.6344 -1.6826 H 1 noname 0.0626 38 H19 2.1134 -6.5246 3.1573 H 1 noname 0.0233 39 H20 0.4927 -5.9652 3.6356 H 1 noname 0.0233 40 H21 0.7473 -6.6844 2.0274 H 1 noname 0.0233 41 H22 3.4040 -5.2756 1.4204 H 1 noname 0.0233 42 H23 2.0379 -5.4353 0.2905 H 1 noname 0.0233 43 H24 2.7027 -3.8263 0.6613 H 1 noname 0.0233 44 H25 3.1420 1.3079 -2.0703 H 1 noname 0.0622 45 H26 1.9679 -2.5810 -3.3954 H 1 noname 0.0622 46 H27 3.4074 -0.6168 -3.5594 H 1 noname 0.0622 @BOND 1 8 1 1 2 1 10 1 3 2 3 1 4 2 4 1 5 2 7 1 6 3 6 1 7 3 22 1 8 3 23 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 28 1 19 7 29 1 20 8 9 1 21 8 30 1 22 9 13 2 23 9 14 1 24 10 11 1 25 10 31 1 26 10 32 1 27 11 12 1 28 11 33 1 29 11 34 1 30 12 15 1 31 12 16 1 32 12 35 1 33 13 17 1 34 13 36 1 35 14 18 2 36 14 37 1 37 15 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 16 43 1 43 17 19 2 44 17 44 1 45 18 19 1 46 18 45 1 47 19 46 1 @SUBSTRUCTURE 1 noname 1