@MOLECULE 72710633 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4505 -8.1653 0.6658 O.3 1 noname -0.3864 2 O2 -2.6180 -5.1853 -3.5059 O.3 1 noname -0.3926 3 O3 0.7855 -8.5185 -0.9217 O.3 1 noname -0.2017 4 O4 2.5328 -8.9991 1.2610 O.3 1 noname -0.2060 5 O5 -9.6930 -5.0011 -1.1683 O.2 1 noname -0.3012 6 O6 1.4653 -9.2083 -2.9527 O.2 1 noname -0.2548 7 O7 4.2459 -10.2112 2.0444 O.2 1 noname -0.2552 8 C1 -1.2419 -6.1069 -0.7279 C.3 1 noname 0.0046 9 C2 -2.3030 -5.4183 0.1776 C.3 1 noname -0.0297 10 C3 -3.3435 -4.5474 -0.5844 C.3 1 noname -0.0315 11 C4 -4.1116 -5.5423 -1.5465 C.3 1 noname -0.0029 12 C5 -0.6213 -7.0050 0.4242 C.3 1 noname 0.0995 13 C6 -1.9099 -6.9002 -1.9065 C.3 1 noname -0.0181 14 C7 -1.5367 -4.9371 1.4258 C.3 1 noname -0.0467 15 C8 -3.1138 -6.1669 -2.5874 C.3 1 noname 0.0587 16 C9 -5.5665 -4.9791 -2.0461 C.3 1 noname -0.0052 17 C10 -0.5823 -6.0880 1.6955 C.3 1 noname -0.0206 18 C11 -4.2608 -3.8236 0.4479 C.3 1 noname -0.0460 19 C12 -0.2506 -5.0761 -1.3968 C.3 1 noname -0.0564 20 C13 -6.3156 -4.1245 -1.0209 C.2 1 noname -0.0340 21 C14 0.7585 -7.6340 0.2172 C.3 1 noname 0.1203 22 C15 -5.5168 -3.2076 -0.1996 C.3 1 noname -0.0307 23 C16 -6.4814 -6.1980 -2.4933 C.3 1 noname -0.0365 24 C17 -5.3942 -4.0915 -3.3209 C.3 1 noname -0.0555 25 C18 -8.0109 -5.8949 -2.5827 C.3 1 noname 0.0110 26 C19 -7.6448 -4.1676 -0.8360 C.2 1 noname 0.0227 27 C20 1.2430 -8.4112 1.4290 C.3 1 noname 0.0861 28 C21 -8.4888 -5.0196 -1.4908 C.2 1 noname 0.0936 29 C22 1.5944 -8.3598 -2.0402 C.2 1 noname 0.1407 30 C23 3.1255 -9.7111 2.2660 C.2 1 noname 0.1390 31 C24 2.6058 -7.2792 -2.2668 C.3 1 noname 0.0220 32 C25 2.5481 -9.9580 3.6147 C.3 1 noname 0.0220 33 H1 -2.9557 -6.1717 0.6299 H 1 noname 0.0312 34 H2 -2.8569 -3.7702 -1.1756 H 1 noname 0.0310 35 H3 -4.4218 -6.3802 -0.9155 H 1 noname 0.0341 36 H4 -2.2622 -7.8626 -1.5540 H 1 noname 0.0300 37 H5 -1.1716 -7.1218 -2.6788 H 1 noname 0.0300 38 H6 -2.1715 -4.8122 2.3050 H 1 noname 0.0271 39 H7 -0.9777 -4.0181 1.2479 H 1 noname 0.0271 40 H8 -3.6433 -6.9217 -3.1779 H 1 noname 0.0603 41 H9 -0.8719 -6.6935 2.5533 H 1 noname 0.0297 42 H10 0.4211 -5.6832 1.9000 H 1 noname 0.0297 43 H11 -4.5728 -4.5109 1.2447 H 1 noname 0.0273 44 H12 -3.6979 -3.0082 0.9327 H 1 noname 0.0273 45 H13 0.4535 -5.5806 -2.0453 H 1 noname 0.0237 46 H14 -0.7683 -4.3713 -2.0450 H 1 noname 0.0237 47 H15 0.3262 -4.4972 -0.6834 H 1 noname 0.0237 48 H16 1.4782 -6.8215 0.1464 H 1 noname 0.0665 49 H17 -6.0889 -2.8005 0.6446 H 1 noname 0.0313 50 H18 -5.2142 -2.3526 -0.8047 H 1 noname 0.0313 51 H19 -6.3613 -7.0316 -1.8003 H 1 noname 0.0280 52 H20 -6.1664 -6.5839 -3.4675 H 1 noname 0.0280 53 H21 -6.3610 -3.7306 -3.6836 H 1 noname 0.0239 54 H22 -4.9500 -4.6523 -4.1475 H 1 noname 0.0239 55 H23 -4.7603 -3.2278 -3.1206 H 1 noname 0.0239 56 H24 -2.2807 -7.8157 1.0011 H 1 noname 0.2109 57 H25 -1.9992 -5.6589 -4.0989 H 1 noname 0.2104 58 H26 -8.5666 -6.8349 -2.5731 H 1 noname 0.0350 59 H27 -8.2422 -5.3937 -3.5201 H 1 noname 0.0350 60 H28 -8.0622 -3.5482 -0.1739 H 1 noname 0.0659 61 H29 0.5209 -9.2089 1.6828 H 1 noname 0.0601 62 H30 1.3358 -7.7368 2.2853 H 1 noname 0.0601 63 H31 2.6444 -6.5576 -1.4652 H 1 noname 0.0336 64 H32 2.3882 -6.7689 -3.2050 H 1 noname 0.0336 65 H33 3.5771 -7.7465 -2.4291 H 1 noname 0.0336 66 H34 2.4413 -11.0311 3.7733 H 1 noname 0.0336 67 H35 1.5703 -9.4814 3.6842 H 1 noname 0.0336 68 H36 3.2096 -9.5425 4.3748 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 56 1 3 15 2 1 4 2 57 1 5 21 3 1 6 3 29 1 7 4 27 1 8 4 30 1 9 5 28 2 10 6 29 2 11 7 30 2 12 8 9 1 13 8 12 1 14 8 13 1 15 8 19 1 16 9 10 1 17 9 14 1 18 9 33 1 19 10 11 1 20 10 18 1 21 10 34 1 22 11 15 1 23 11 16 1 24 11 35 1 25 12 17 1 26 12 21 1 27 13 15 1 28 13 36 1 29 13 37 1 30 14 17 1 31 14 38 1 32 14 39 1 33 15 40 1 34 16 20 1 35 16 23 1 36 16 24 1 37 17 41 1 38 17 42 1 39 18 22 1 40 18 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 19 47 1 45 20 22 1 46 20 26 2 47 21 27 1 48 21 48 1 49 22 49 1 50 22 50 1 51 23 25 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 24 55 1 57 25 28 1 58 25 58 1 59 25 59 1 60 26 28 1 61 26 60 1 62 27 61 1 63 27 62 1 64 29 31 1 65 30 32 1 66 31 63 1 67 31 64 1 68 31 65 1 69 32 66 1 70 32 67 1 71 32 68 1 @SUBSTRUCTURE 1 noname 1