@MOLECULE 73425414 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -6.5137 2.9169 0.9190 O.3 1 noname -0.2096 2 O2 -6.4645 0.6855 1.2202 O.2 1 noname -0.2545 3 C1 -0.2821 -1.4555 1.6714 C.3 1 noname -0.0263 4 C2 -0.3578 -3.0168 1.3843 C.3 1 noname -0.0326 5 C3 1.1008 -3.5938 1.1682 C.3 1 noname -0.0346 6 C4 2.0531 -3.3223 2.4246 C.3 1 noname -0.0326 7 C5 3.5968 -3.2995 1.9576 C.3 1 noname -0.0266 8 C6 -1.8244 -1.1071 1.5838 C.3 1 noname -0.0331 9 C7 0.4134 -1.2415 3.0558 C.3 1 noname -0.0470 10 C8 1.5654 -2.2256 3.4528 C.3 1 noname -0.0491 11 C9 3.8769 -4.6173 1.0387 C.3 1 noname -0.0357 12 C10 -1.4009 -3.1602 0.2466 C.3 1 noname -0.0493 13 C11 1.3917 -5.0519 0.6690 C.3 1 noname -0.0496 14 C12 -2.3849 -1.9855 0.4416 C.3 1 noname -0.0493 15 C13 2.8114 -5.0675 -0.0093 C.3 1 noname -0.0496 16 C14 4.6435 -3.3192 3.1601 C.3 1 noname -0.0473 17 C15 0.5996 -0.5466 0.7245 C.3 1 noname -0.0591 18 C16 -2.3410 0.3416 1.3754 C.3 1 noname -0.0404 19 C17 5.3164 -4.6185 0.4153 C.3 1 noname -0.0499 20 C18 3.8902 -1.9181 1.2516 C.3 1 noname -0.0591 21 C19 5.9488 -4.1726 2.9774 C.3 1 noname -0.0527 22 C20 6.4186 -4.3495 1.4929 C.3 1 noname -0.0530 23 C21 -3.8705 0.3369 1.3356 C.3 1 noname -0.0411 24 C22 -1.8637 1.2244 2.5303 C.3 1 noname -0.0622 25 C23 -4.3798 1.7649 1.1302 C.3 1 noname 0.0339 26 C24 -5.8393 1.7603 1.0923 C.2 1 noname 0.1390 27 C25 -7.8066 3.0765 1.4840 C.3 1 noname 0.0453 28 H1 -0.8226 -3.5190 2.2532 H 1 noname 0.0311 29 H2 1.3985 -3.0012 0.3007 H 1 noname 0.0309 30 H3 1.9619 -4.2043 3.0711 H 1 noname 0.0311 31 H4 -2.3185 -1.4471 2.4960 H 1 noname 0.0311 32 H5 -0.3405 -1.2282 3.8430 H 1 noname 0.0272 33 H6 0.8101 -0.2266 3.0826 H 1 noname 0.0272 34 H7 1.3259 -2.7006 4.4042 H 1 noname 0.0270 35 H8 2.4328 -1.6190 3.7132 H 1 noname 0.0270 36 H9 3.8694 -5.4819 1.7188 H 1 noname 0.0308 37 H10 -1.9347 -4.1038 0.3599 H 1 noname 0.0270 38 H11 -0.8974 -3.0463 -0.7134 H 1 noname 0.0270 39 H12 0.6369 -5.3432 -0.0614 H 1 noname 0.0270 40 H13 1.3507 -5.7180 1.5307 H 1 noname 0.0270 41 H14 -3.3622 -2.3739 0.7280 H 1 noname 0.0270 42 H15 -2.4563 -1.4380 -0.4982 H 1 noname 0.0270 43 H16 2.8183 -4.3782 -0.8536 H 1 noname 0.0270 44 H17 3.0637 -6.0606 -0.3811 H 1 noname 0.0270 45 H18 4.1375 -3.6209 4.0772 H 1 noname 0.0272 46 H19 4.9390 -2.2784 3.2922 H 1 noname 0.0272 47 H20 0.5419 0.4894 1.0586 H 1 noname 0.0236 48 H21 0.2288 -0.6198 -0.2978 H 1 noname 0.0236 49 H22 1.6359 -0.8826 0.7602 H 1 noname 0.0236 50 H23 -1.9543 0.7335 0.4347 H 1 noname 0.0303 51 H24 5.3759 -3.8578 -0.3630 H 1 noname 0.0269 52 H25 5.4644 -5.5974 -0.0407 H 1 noname 0.0269 53 H26 4.9313 -1.8882 0.9302 H 1 noname 0.0236 54 H27 3.2390 -1.8076 0.3846 H 1 noname 0.0236 55 H28 3.7030 -1.1047 1.9527 H 1 noname 0.0236 56 H29 5.8090 -5.1527 3.4335 H 1 noname 0.0267 57 H30 6.7551 -3.7261 3.5593 H 1 noname 0.0267 58 H31 7.0149 -3.4870 1.1953 H 1 noname 0.0266 59 H32 7.1378 -5.1678 1.4575 H 1 noname 0.0266 60 H33 -4.2572 -0.0550 2.2764 H 1 noname 0.0275 61 H34 -4.2106 -0.2921 0.5129 H 1 noname 0.0275 62 H35 -2.2265 2.2418 2.3840 H 1 noname 0.0233 63 H36 -2.2504 0.8325 3.4710 H 1 noname 0.0233 64 H37 -0.7740 1.2278 2.5586 H 1 noname 0.0233 65 H38 -4.0397 2.3938 1.9530 H 1 noname 0.0372 66 H39 -3.9931 2.1568 0.1895 H 1 noname 0.0372 67 H40 -8.1899 4.0673 1.2401 H 1 noname 0.0536 68 H41 -8.4763 2.3179 1.0787 H 1 noname 0.0536 69 H42 -7.7460 2.9666 2.5667 H 1 noname 0.0536 @BOND 1 1 26 1 2 1 27 1 3 2 26 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 17 1 8 4 5 1 9 4 12 1 10 4 28 1 11 5 6 1 12 5 13 1 13 5 29 1 14 6 7 1 15 6 10 1 16 6 30 1 17 7 11 1 18 7 16 1 19 7 20 1 20 8 14 1 21 8 18 1 22 8 31 1 23 9 10 1 24 9 32 1 25 9 33 1 26 10 34 1 27 10 35 1 28 11 15 1 29 11 19 1 30 11 36 1 31 12 14 1 32 12 37 1 33 12 38 1 34 13 15 1 35 13 39 1 36 13 40 1 37 14 41 1 38 14 42 1 39 15 43 1 40 15 44 1 41 16 21 1 42 16 45 1 43 16 46 1 44 17 47 1 45 17 48 1 46 17 49 1 47 18 23 1 48 18 24 1 49 18 50 1 50 19 22 1 51 19 51 1 52 19 52 1 53 20 53 1 54 20 54 1 55 20 55 1 56 21 22 1 57 21 56 1 58 21 57 1 59 22 58 1 60 22 59 1 61 23 25 1 62 23 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 24 64 1 67 25 26 1 68 25 65 1 69 25 66 1 70 27 67 1 71 27 68 1 72 27 69 1 @SUBSTRUCTURE 1 noname 1