@MOLECULE FDBD00592 92 97 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8334 -1.9129 -0.1466 O.3 1 UNK -0.4553 2 O1 6.4698 2.4488 -0.3191 O.3 1 UNK -0.3862 3 O2 7.1858 -2.8875 0.5345 O.3 1 UNK -0.3693 4 O3 -2.7445 -3.6368 -1.2326 O.2 1 UNK -0.2512 5 N -4.8834 0.6665 -0.2090 N.4 1 UNK 0.2509 6 N1 6.1024 -0.4006 -0.3276 N.4 1 UNK 0.2425 7 C -1.2818 0.6637 -0.7225 C.3 1 UNK -0.0238 8 C1 -1.6975 -0.6312 0.0059 C.3 1 UNK 0.0136 9 C2 -0.0199 1.2972 -0.1262 C.3 1 UNK -0.0341 10 C3 1.1531 0.2732 -0.2536 C.3 1 UNK -0.0321 11 C4 2.5182 0.8551 0.2747 C.3 1 UNK -0.0209 12 C5 -3.6483 0.4058 -1.0575 C.3 1 UNK 0.0199 13 C6 -2.9913 -0.9654 -0.7716 C.3 1 UNK 0.1508 14 C7 -2.5757 1.4741 -0.7708 C.3 1 UNK -0.0024 15 C8 -0.5671 -1.6566 -0.1751 C.3 1 UNK -0.0435 16 C9 2.7916 2.2076 -0.4472 C.3 1 UNK -0.0326 17 C10 0.7795 -1.1140 0.3390 C.3 1 UNK -0.0488 18 C11 0.3252 2.6181 -0.8245 C.3 1 UNK -0.0494 19 C12 1.6361 3.2085 -0.3172 C.3 1 UNK -0.0494 20 C13 3.6843 -0.1335 -0.0566 C.3 1 UNK -0.0013 21 C14 -1.9812 -0.4567 1.5188 C.3 1 UNK -0.0557 22 C15 4.1189 2.8605 -0.0210 C.3 1 UNK -0.0182 23 C16 4.9934 0.5297 -0.5284 C.3 1 UNK 0.0063 24 C17 2.4639 1.0493 1.8137 C.3 1 UNK -0.0589 25 C18 -5.9660 -0.3967 -0.4864 C.3 1 UNK -0.0292 26 C19 -5.5182 2.0202 -0.5882 C.3 1 UNK -0.0292 27 C20 5.2665 1.8600 0.1754 C.3 1 UNK 0.0980 28 C21 -4.4934 0.6525 1.2611 C.3 1 UNK -0.0111 29 C22 -7.0143 0.3276 -1.3076 C.3 1 UNK -0.0076 30 C23 -6.9984 1.7243 -0.7266 C.3 1 UNK -0.0076 31 C24 -5.6430 0.9425 2.1689 C.2 1 UNK -0.0465 32 C25 -3.6043 -3.2269 -0.4647 C.2 1 UNK 0.3044 33 C26 6.2696 -0.7132 1.0985 C.3 1 UNK -0.0075 34 C27 5.8912 -1.6374 -1.0927 C.3 1 UNK -0.0075 35 C28 7.4243 -1.6939 1.2815 C.3 1 UNK 0.0878 36 C29 7.0540 -2.5972 -0.8576 C.3 1 UNK 0.0878 37 C30 -4.5659 -4.1123 0.2685 C.3 1 UNK 0.0332 38 C31 -6.1004 0.0877 3.0903 C.2 1 UNK -0.0977 39 H 6.6289 3.2903 0.1363 H 1 UNK 0.2100 40 H1 6.9532 0.0500 -0.6646 H 1 UNK 0.2039 41 H2 -0.9277 0.5375 -1.7243 H 1 UNK 0.0312 42 H3 -0.1898 1.5281 0.9047 H 1 UNK 0.0306 43 H4 1.3159 0.1004 -1.2969 H 1 UNK 0.0309 44 H5 -3.9858 0.4293 -2.0726 H 1 UNK 0.0889 45 H6 -2.7714 -1.4828 -1.6820 H 1 UNK 0.0797 46 H7 -2.5425 2.2041 -1.5524 H 1 UNK 0.0324 47 H8 -2.7606 2.0243 0.1281 H 1 UNK 0.0324 48 H9 -0.4731 -1.8896 -1.2152 H 1 UNK 0.0272 49 H10 -0.8140 -2.5299 0.3918 H 1 UNK 0.0272 50 H11 2.8749 1.9468 -1.4816 H 1 UNK 0.0307 51 H12 0.7246 -1.0242 1.4038 H 1 UNK 0.0268 52 H13 1.5367 -1.8038 0.0296 H 1 UNK 0.0268 53 H14 -0.4621 3.3199 -0.6441 H 1 UNK 0.0268 54 H15 0.4356 2.4195 -1.8701 H 1 UNK 0.0268 55 H16 1.8677 4.0829 -0.8887 H 1 UNK 0.0268 56 H17 1.5167 3.4505 0.7182 H 1 UNK 0.0268 57 H18 3.3497 -0.7926 -0.8302 H 1 UNK 0.0326 58 H19 3.9186 -0.6338 0.8597 H 1 UNK 0.0326 59 H20 -2.7676 0.2561 1.6543 H 1 UNK 0.0236 60 H21 -1.0963 -0.1092 2.0099 H 1 UNK 0.0236 61 H22 -2.2756 -1.3965 1.9372 H 1 UNK 0.0236 62 H23 3.9596 3.3767 0.9026 H 1 UNK 0.0295 63 H24 4.4110 3.5183 -0.8128 H 1 UNK 0.0295 64 H25 4.8919 0.7567 -1.5691 H 1 UNK 0.0877 65 H26 1.6707 1.7238 2.0603 H 1 UNK 0.0235 66 H27 3.3942 1.4526 2.1554 H 1 UNK 0.0235 67 H28 2.2893 0.1054 2.2864 H 1 UNK 0.0235 68 H29 -6.3860 -0.7557 0.4299 H 1 UNK 0.0815 69 H30 -5.5728 -1.2521 -0.9950 H 1 UNK 0.0815 70 H31 -5.1170 2.3796 -1.5127 H 1 UNK 0.0815 71 H32 -5.3228 2.7781 0.1414 H 1 UNK 0.0815 72 H33 5.3597 1.6429 1.2190 H 1 UNK 0.0650 73 H34 -3.7369 1.3921 1.4209 H 1 UNK 0.0862 74 H35 -4.1422 -0.3317 1.4913 H 1 UNK 0.0862 75 H36 -7.9760 -0.1266 -1.1901 H 1 UNK 0.0319 76 H37 -6.8147 0.3064 -2.3586 H 1 UNK 0.0319 77 H38 -7.4695 2.4211 -1.3879 H 1 UNK 0.0319 78 H39 -7.5318 1.8022 0.1977 H 1 UNK 0.0319 79 H40 -6.1126 1.8571 2.0800 H 1 UNK 0.0619 80 H41 5.3686 -1.1515 1.4740 H 1 UNK 0.0837 81 H42 6.4833 0.1878 1.6347 H 1 UNK 0.0837 82 H43 5.8289 -1.4038 -2.1350 H 1 UNK 0.0837 83 H44 4.9815 -2.1000 -0.7713 H 1 UNK 0.0837 84 H45 8.3307 -1.2392 0.9400 H 1 UNK 0.0613 85 H46 7.5069 -1.9438 2.3186 H 1 UNK 0.0613 86 H47 6.8742 -3.5066 -1.3920 H 1 UNK 0.0613 87 H48 7.9572 -2.1399 -1.2040 H 1 UNK 0.0613 88 H49 -5.2129 -3.5122 0.8736 H 1 UNK 0.0342 89 H50 -4.0218 -4.7905 0.8921 H 1 UNK 0.0342 90 H51 -5.1495 -4.6663 -0.4368 H 1 UNK 0.0342 91 H52 -5.6532 -0.8353 3.2050 H 1 UNK 0.0534 92 H53 -6.9005 0.3511 3.6865 H 1 UNK 0.0534 @BOND 1 1 13 1 2 1 32 1 3 2 27 1 4 3 35 1 5 3 36 1 6 4 32 2 7 5 12 1 8 5 25 1 9 5 26 1 10 5 28 1 11 6 23 1 12 6 33 1 13 6 34 1 14 7 8 1 15 7 9 1 16 7 14 1 17 8 13 1 18 8 15 1 19 8 21 1 20 9 10 1 21 9 18 1 22 10 11 1 23 10 17 1 24 11 16 1 25 11 20 1 26 11 24 1 27 12 13 1 28 12 14 1 29 15 17 1 30 16 19 1 31 16 22 1 32 18 19 1 33 20 23 1 34 22 27 1 35 23 27 1 36 25 29 1 37 26 30 1 38 28 31 1 39 29 30 1 40 31 38 2 41 32 37 1 42 33 35 1 43 34 36 1 44 2 39 1 45 6 40 1 46 7 41 1 47 9 42 1 48 10 43 1 49 12 44 1 50 13 45 1 51 14 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 16 50 1 56 17 51 1 57 17 52 1 58 18 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 20 57 1 63 20 58 1 64 21 59 1 65 21 60 1 66 21 61 1 67 22 62 1 68 22 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 24 67 1 73 25 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 27 72 1 78 28 73 1 79 28 74 1 80 29 75 1 81 29 76 1 82 30 77 1 83 30 78 1 84 31 79 1 85 33 80 1 86 33 81 1 87 34 82 1 88 34 83 1 89 35 84 1 90 35 85 1 91 36 86 1 92 36 87 1 93 37 88 1 94 37 89 1 95 37 90 1 96 38 91 1 97 38 92 1