@MOLECULE 91617598 65 68 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0315 -2.1040 -2.7692 O.3 1 noname -0.3926 2 O2 2.8113 -4.0430 -1.6623 O.2 1 noname -0.3034 3 O3 0.4628 -7.2270 -1.3634 O.2 1 noname -0.2883 4 O4 -2.7461 3.6671 0.6100 O.2 1 noname -0.3012 5 O5 3.3335 -7.6726 -1.1750 O.3 1 noname -0.2013 6 O6 5.3266 -8.2704 -2.1053 O.2 1 noname -0.2535 7 O7 7.6548 -7.8365 2.7150 O.3 1 noname -0.2188 8 O8 6.0288 -9.3527 2.8154 O.2 1 noname -0.2558 9 C1 0.7481 -3.1080 0.5101 C.3 1 noname -0.0250 10 C2 0.6048 -1.6281 0.0220 C.3 1 noname -0.0312 11 C3 0.5856 -4.1636 -0.6393 C.3 1 noname 0.0412 12 C4 -0.9289 -1.4559 -0.3045 C.3 1 noname -0.0029 13 C5 -1.4015 0.0667 -0.3562 C.3 1 noname -0.0052 14 C6 -1.3566 -2.4937 -1.4374 C.3 1 noname 0.0590 15 C7 -0.8769 -3.9850 -1.2356 C.3 1 noname -0.0134 16 C8 0.8512 -5.4734 0.1965 C.3 1 noname 0.0327 17 C9 1.9763 -3.5451 1.3215 C.3 1 noname -0.0485 18 C10 1.2045 -0.5772 1.0211 C.3 1 noname -0.0460 19 C11 1.7863 -5.0519 1.3894 C.3 1 noname -0.0421 20 C12 -0.8767 0.8258 0.8504 C.2 1 noname -0.0340 21 C13 0.1828 0.3194 1.7216 C.3 1 noname -0.0307 22 C14 -2.9893 0.1590 -0.3621 C.3 1 noname -0.0365 23 C15 1.5661 -3.9854 -1.7816 C.2 1 noname 0.1278 24 C16 -0.9128 0.7347 -1.6946 C.3 1 noname -0.0555 25 C17 1.2430 -6.7550 -0.4952 C.2 1 noname 0.1546 26 C18 -3.5957 1.4741 0.2322 C.3 1 noname 0.0110 27 C19 -1.4477 1.9788 1.2559 C.2 1 noname 0.0227 28 C20 -2.5816 2.4307 0.6679 C.2 1 noname 0.0936 29 C21 2.3784 -7.6022 -0.1147 C.3 1 noname 0.1152 30 C22 4.5972 -8.2130 -1.0899 C.2 1 noname 0.1423 31 C23 5.1354 -8.8228 0.1431 C.3 1 noname 0.0430 32 C24 6.2653 -8.0124 0.7970 C.3 1 noname 0.0428 33 C25 6.6240 -8.4728 2.1448 C.2 1 noname 0.1350 34 H1 -0.0551 -3.2681 1.2477 H 1 noname 0.0316 35 H2 1.1726 -1.5285 -0.9131 H 1 noname 0.0310 36 H3 -1.4662 -1.8189 0.5810 H 1 noname 0.0341 37 H4 -2.4407 -2.5333 -1.4306 H 1 noname 0.0603 38 H5 -1.5847 -4.4773 -0.5629 H 1 noname 0.0303 39 H6 -0.9501 -4.5192 -2.1943 H 1 noname 0.0303 40 H7 -0.1212 -5.7319 0.6460 H 1 noname 0.0394 41 H8 2.0349 -3.1751 2.3449 H 1 noname 0.0270 42 H9 2.9027 -3.2538 0.7978 H 1 noname 0.0270 43 H10 1.7933 -1.0112 1.8255 H 1 noname 0.0273 44 H11 1.9178 0.0673 0.5036 H 1 noname 0.0273 45 H12 1.3562 -5.3977 2.3272 H 1 noname 0.0274 46 H13 2.8156 -5.3374 1.3632 H 1 noname 0.0274 47 H14 -0.3034 -0.2324 2.5362 H 1 noname 0.0313 48 H15 0.8078 1.1123 2.1505 H 1 noname 0.0313 49 H16 -3.4037 -0.6593 0.2287 H 1 noname 0.0280 50 H17 -3.3944 0.0442 -1.3731 H 1 noname 0.0280 51 H18 1.2398 -3.7819 -2.7202 H 1 noname 0.1047 52 H19 -1.2353 1.7696 -1.7764 H 1 noname 0.0239 53 H20 -1.3538 0.2573 -2.5676 H 1 noname 0.0239 54 H21 0.1689 0.6929 -1.8132 H 1 noname 0.0239 55 H22 -4.2600 1.9724 -0.4756 H 1 noname 0.0350 56 H23 -4.1762 1.2420 1.1323 H 1 noname 0.0350 57 H24 -1.1044 2.5453 2.0028 H 1 noname 0.0659 58 H25 -0.0609 -2.0162 -2.8064 H 1 noname 0.2104 59 H26 2.0504 -8.5875 0.1955 H 1 noname 0.0656 60 H27 2.9420 -7.2396 0.7339 H 1 noname 0.0656 61 H28 4.3275 -8.9645 0.8609 H 1 noname 0.0378 62 H29 5.5911 -9.7838 -0.0954 H 1 noname 0.0378 63 H30 5.9826 -6.9604 0.8357 H 1 noname 0.0378 64 H31 7.1533 -7.9903 0.1653 H 1 noname 0.0378 65 H32 7.8517 -8.0467 3.6518 H 1 noname 0.2213 @BOND 1 14 1 1 2 1 58 1 3 2 23 2 4 3 25 2 5 4 28 2 6 5 29 1 7 5 30 1 8 6 30 2 9 7 33 1 10 7 65 1 11 8 33 2 12 9 10 1 13 9 11 1 14 9 17 1 15 9 34 1 16 10 12 1 17 10 18 1 18 10 35 1 19 11 15 1 20 11 16 1 21 11 23 1 22 12 13 1 23 12 14 1 24 12 36 1 25 13 20 1 26 13 22 1 27 13 24 1 28 14 15 1 29 14 37 1 30 15 38 1 31 15 39 1 32 16 19 1 33 16 25 1 34 16 40 1 35 17 19 1 36 17 41 1 37 17 42 1 38 18 21 1 39 18 43 1 40 18 44 1 41 19 45 1 42 19 46 1 43 20 21 1 44 20 27 2 45 21 47 1 46 21 48 1 47 22 26 1 48 22 49 1 49 22 50 1 50 23 51 1 51 24 52 1 52 24 53 1 53 24 54 1 54 25 29 1 55 26 28 1 56 26 55 1 57 26 56 1 58 27 28 1 59 27 57 1 60 29 59 1 61 29 60 1 62 30 31 1 63 31 32 1 64 31 61 1 65 31 62 1 66 32 33 1 67 32 63 1 68 32 64 1 @SUBSTRUCTURE 1 noname 1