@MOLECULE FDBD01539 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.5664 2.6004 0.0345 S.3 1 UNK -0.0791 2 O -2.5513 1.0280 -3.1630 O.3 1 UNK -0.3915 3 O1 -5.5305 3.4214 2.3240 O.3 1 UNK -0.3918 4 O2 5.7440 -2.0313 -0.4278 O.2 1 UNK -0.2758 5 O3 7.2281 3.4359 -1.2002 O.co2 1 UNK -0.7245 6 O4 6.9994 3.1947 1.2857 O.2 1 UNK -0.1853 7 O5 5.1615 2.3768 -0.2540 O.2 1 UNK -0.1853 8 N 5.7977 -0.2329 1.0427 N.am 1 UNK -0.3138 9 C -1.2344 -0.3451 -0.8110 C.3 1 UNK -0.0299 10 C1 -0.8402 -1.6704 -0.1180 C.3 1 UNK -0.0258 11 C2 -2.7446 -0.2463 -1.1059 C.3 1 UNK -0.0083 12 C3 -3.5165 -0.3560 0.2539 C.3 1 UNK -0.0299 13 C4 -5.0747 -0.2170 0.0723 C.3 1 UNK -0.0258 14 C5 0.6897 -1.4560 -0.0117 C.3 1 UNK -0.0328 15 C6 -5.3927 1.1159 -0.6803 C.3 1 UNK -0.0307 16 C7 -1.5644 -1.7351 1.2320 C.3 1 UNK -0.0468 17 C8 -3.0871 -1.6070 1.0661 C.3 1 UNK -0.0489 18 C9 -3.1126 1.0518 -1.8509 C.3 1 UNK 0.0589 19 C10 -0.2224 -0.2331 -1.9498 C.3 1 UNK -0.0491 20 C11 1.0690 -0.8464 -1.3788 C.3 1 UNK -0.0492 21 C12 -4.6236 1.2279 -2.0018 C.3 1 UNK -0.0232 22 C13 -5.8368 -0.2040 1.4300 C.3 1 UNK -0.0448 23 C14 -1.1696 -2.9374 -0.9470 C.3 1 UNK -0.0590 24 C15 1.5268 -2.6760 0.3452 C.3 1 UNK -0.0401 25 C16 -5.1480 2.3670 0.1888 C.3 1 UNK -0.0234 26 C17 -5.6472 -1.4127 -0.7321 C.3 1 UNK -0.0590 27 C18 -5.5605 1.0286 2.2819 C.3 1 UNK -0.0263 28 C19 -5.8922 2.3042 1.5192 C.3 1 UNK 0.0555 29 C20 3.0118 -2.5136 -0.0382 C.3 1 UNK -0.0419 30 C21 1.4187 -2.9650 1.8469 C.3 1 UNK -0.0621 31 C22 3.7074 -1.3710 0.7025 C.3 1 UNK 0.0242 32 C23 5.1849 -1.2745 0.3612 C.2 1 UNK 0.2131 33 C24 7.1990 0.0889 0.8984 C.3 1 UNK 0.0300 34 C25 7.4447 1.0891 -0.2149 C.3 1 UNK 0.0702 35 H -1.5897 0.9170 -3.1013 H 1 UNK 0.2098 36 H1 -5.7367 4.2419 1.8496 H 1 UNK 0.2098 37 H2 5.2518 0.3130 1.6537 H 1 UNK 0.1487 38 H3 -1.1582 0.5378 -0.2113 H 1 UNK 0.0310 39 H4 -3.0255 -1.0476 -1.7570 H 1 UNK 0.0331 40 H5 -3.2305 0.4849 0.8505 H 1 UNK 0.0310 41 H6 0.9127 -0.8239 0.8224 H 1 UNK 0.0309 42 H7 -6.4389 1.0779 -0.9016 H 1 UNK 0.0308 43 H8 -1.2146 -0.9362 1.8520 H 1 UNK 0.0271 44 H9 -1.3559 -2.6853 1.6776 H 1 UNK 0.0271 45 H10 -3.4477 -2.4790 0.5615 H 1 UNK 0.0268 46 H11 -3.5038 -1.5050 2.0463 H 1 UNK 0.0268 47 H12 -2.7246 1.8615 -1.2689 H 1 UNK 0.0596 48 H13 -0.0679 0.7908 -2.2193 H 1 UNK 0.0268 49 H14 -0.5518 -0.7314 -2.8376 H 1 UNK 0.0268 50 H15 1.4395 -1.6070 -2.0339 H 1 UNK 0.0268 51 H16 1.8382 -0.1096 -1.2768 H 1 UNK 0.0268 52 H17 -4.8108 2.1946 -2.4206 H 1 UNK 0.0293 53 H18 -4.9691 0.4356 -2.6325 H 1 UNK 0.0293 54 H19 -5.5471 -1.0703 1.9872 H 1 UNK 0.0271 55 H20 -6.8816 -0.1940 1.1994 H 1 UNK 0.0271 56 H21 -0.6630 -2.8894 -1.8882 H 1 UNK 0.0235 57 H22 -2.2254 -2.9908 -1.1125 H 1 UNK 0.0235 58 H23 -0.8479 -3.8068 -0.4127 H 1 UNK 0.0235 59 H24 1.1362 -3.4955 -0.2212 H 1 UNK 0.0301 60 H25 -5.4792 3.2301 -0.3500 H 1 UNK 0.0293 61 H26 -4.1007 2.4168 0.4023 H 1 UNK 0.0293 62 H27 -5.1570 -1.4713 -1.6814 H 1 UNK 0.0235 63 H28 -6.6974 -1.2722 -0.8811 H 1 UNK 0.0235 64 H29 -5.4822 -2.3197 -0.1889 H 1 UNK 0.0235 65 H30 -4.5254 1.0419 2.5528 H 1 UNK 0.0290 66 H31 -6.1760 0.9840 3.1560 H 1 UNK 0.0290 67 H32 -6.9409 2.3170 1.3070 H 1 UNK 0.0593 68 H33 3.0721 -2.3231 -1.0894 H 1 UNK 0.0272 69 H34 3.5106 -3.4193 0.2372 H 1 UNK 0.0272 70 H35 1.8128 -2.1373 2.3987 H 1 UNK 0.0233 71 H36 1.9761 -3.8477 2.0813 H 1 UNK 0.0233 72 H37 0.3917 -3.1117 2.1089 H 1 UNK 0.0233 73 H38 3.6078 -1.5330 1.7555 H 1 UNK 0.0358 74 H39 3.2423 -0.4557 0.4011 H 1 UNK 0.0358 75 H40 7.7382 -0.8092 0.6802 H 1 UNK 0.0477 76 H41 7.5313 0.5292 1.8152 H 1 UNK 0.0477 77 H42 8.4921 1.3034 -0.2597 H 1 UNK 0.0505 78 H43 7.0948 0.6545 -1.1279 H 1 UNK 0.0505 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 34 1 5 2 18 1 6 3 28 1 7 4 32 2 8 8 32 am 9 8 33 1 10 9 10 1 11 9 11 1 12 9 19 1 13 10 14 1 14 10 16 1 15 10 23 1 16 11 12 1 17 11 18 1 18 12 13 1 19 12 17 1 20 13 15 1 21 13 22 1 22 13 26 1 23 14 20 1 24 14 24 1 25 15 21 1 26 15 25 1 27 16 17 1 28 18 21 1 29 19 20 1 30 22 27 1 31 24 29 1 32 24 30 1 33 25 28 1 34 27 28 1 35 29 31 1 36 31 32 1 37 33 34 1 38 2 35 1 39 3 36 1 40 8 37 1 41 9 38 1 42 11 39 1 43 12 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 29 68 1 72 29 69 1 73 30 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 33 75 1 79 33 76 1 80 34 77 1 81 34 78 1