@MOLECULE FDBD00519 71 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2921 3.7467 -1.5703 O.3 1 UNK -0.3914 2 O1 -5.2928 1.7508 -0.6615 O.3 1 UNK -0.3914 3 O2 0.7954 2.5360 2.8244 O.3 1 UNK -0.3918 4 O3 0.0781 -3.0164 -0.9656 O.3 1 UNK -0.4619 5 O4 0.9982 -2.4135 1.0624 O.2 1 UNK -0.2508 6 C -2.4147 1.8952 -0.0192 C.3 1 UNK -0.0094 7 C1 -3.2090 0.5846 -0.1133 C.3 1 UNK -0.0063 8 C2 -2.2812 2.3298 -1.4855 C.3 1 UNK 0.0607 9 C3 -4.2587 0.9210 -1.1796 C.3 1 UNK 0.0610 10 C4 -3.4815 1.7212 -2.2268 C.3 1 UNK -0.0002 11 C5 -1.0613 1.7455 0.6646 C.3 1 UNK -0.0452 12 C6 -3.7883 0.1317 1.2197 C.3 1 UNK -0.0292 13 C7 -0.3342 3.0887 0.7584 C.3 1 UNK -0.0265 14 C8 1.0126 2.9651 1.4823 C.3 1 UNK 0.0556 15 C9 -4.5897 -1.1261 1.0643 C.2 1 UNK -0.0876 16 C10 1.9368 1.9713 0.7667 C.3 1 UNK -0.0229 17 C11 -4.0667 -2.3588 1.1424 C.2 1 UNK -0.0879 18 C12 3.4053 2.1613 1.1641 C.3 1 UNK -0.0253 19 C13 -2.6122 -2.6297 1.3953 C.3 1 UNK -0.0343 20 C14 4.2998 1.1588 0.4799 C.ar 1 UNK -0.0473 21 C15 -2.1202 -3.9305 0.7470 C.3 1 UNK -0.0395 22 C16 -0.6270 -4.2085 0.9325 C.3 1 UNK 0.0452 23 C17 4.5624 -0.0697 1.0862 C.ar 1 UNK -0.0586 24 C18 4.8647 1.4596 -0.7596 C.ar 1 UNK -0.0586 25 C19 5.3898 -0.9973 0.4532 C.ar 1 UNK -0.0615 26 C20 5.6920 0.5320 -1.3926 C.ar 1 UNK -0.0615 27 C21 0.2444 -3.1011 0.3863 C.2 1 UNK 0.3073 28 C22 5.9544 -0.6965 -0.7861 C.ar 1 UNK -0.0617 29 C23 0.8715 -2.0235 -1.6233 C.3 1 UNK 0.0975 30 C24 2.2106 -2.6303 -2.0135 C.3 1 UNK -0.0280 31 C25 0.1137 -1.4973 -2.8328 C.3 1 UNK -0.0280 32 H -1.5259 4.1049 -1.0954 H 1 UNK 0.2098 33 H1 -5.7977 1.2598 0.0055 H 1 UNK 0.2098 34 H2 0.2109 3.1658 3.2746 H 1 UNK 0.2098 35 H3 -2.9098 2.6184 0.5946 H 1 UNK 0.0329 36 H4 -2.6108 -0.2624 -0.3772 H 1 UNK 0.0332 37 H5 -1.3620 1.9950 -1.9189 H 1 UNK 0.0597 38 H6 -4.7249 0.0339 -1.5546 H 1 UNK 0.0597 39 H7 -3.1461 1.0779 -3.0133 H 1 UNK 0.0315 40 H8 -4.0910 2.4776 -2.6754 H 1 UNK 0.0315 41 H9 -0.4601 1.0623 0.1018 H 1 UNK 0.0270 42 H10 -1.2229 1.3789 1.6568 H 1 UNK 0.0270 43 H11 -4.4214 0.9034 1.6052 H 1 UNK 0.0311 44 H12 -2.9788 -0.0636 1.8917 H 1 UNK 0.0311 45 H13 -0.9519 3.7790 1.2939 H 1 UNK 0.0290 46 H14 -0.1435 3.4310 -0.2373 H 1 UNK 0.0290 47 H15 1.4857 3.9248 1.4789 H 1 UNK 0.0593 48 H16 -5.6025 -1.0382 0.8869 H 1 UNK 0.0569 49 H17 1.8441 2.1130 -0.2898 H 1 UNK 0.0293 50 H18 1.6430 0.9830 1.0528 H 1 UNK 0.0293 51 H19 -4.6992 -3.1653 1.0220 H 1 UNK 0.0569 52 H20 3.4966 2.0419 2.2235 H 1 UNK 0.0314 53 H21 3.7094 3.1418 0.8624 H 1 UNK 0.0314 54 H22 -2.4569 -2.6959 2.4519 H 1 UNK 0.0307 55 H23 -2.0574 -1.8259 0.9582 H 1 UNK 0.0307 56 H24 -2.3222 -3.8777 -0.3024 H 1 UNK 0.0273 57 H25 -2.6405 -4.7284 1.2345 H 1 UNK 0.0273 58 H26 -0.3825 -5.1183 0.4252 H 1 UNK 0.0378 59 H27 -0.4394 -4.2790 1.9836 H 1 UNK 0.0378 60 H28 4.1445 -0.2923 2.0032 H 1 UNK 0.0620 61 H29 4.6705 2.3685 -1.2083 H 1 UNK 0.0620 62 H30 5.5842 -1.9061 0.9019 H 1 UNK 0.0618 63 H31 6.1099 0.7545 -2.3096 H 1 UNK 0.0618 64 H32 6.5664 -1.3829 -1.2545 H 1 UNK 0.0618 65 H33 1.0618 -1.1984 -0.9692 H 1 UNK 0.0728 66 H34 2.0486 -3.4600 -2.6694 H 1 UNK 0.0265 67 H35 2.7203 -2.9649 -1.1342 H 1 UNK 0.0265 68 H36 2.8049 -1.8928 -2.5113 H 1 UNK 0.0265 69 H37 -0.0899 -2.3045 -3.5050 H 1 UNK 0.0265 70 H38 0.7062 -0.7588 -3.3313 H 1 UNK 0.0265 71 H39 -0.8082 -1.0584 -2.5128 H 1 UNK 0.0265 @BOND 1 1 8 1 2 2 9 1 3 3 14 1 4 4 27 1 5 4 29 1 6 5 27 2 7 6 7 1 8 6 8 1 9 6 11 1 10 7 9 1 11 7 12 1 12 8 10 1 13 9 10 1 14 11 13 1 15 12 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 23 ar 24 20 24 ar 25 21 22 1 26 22 27 1 27 23 25 ar 28 24 26 ar 29 25 28 ar 30 26 28 ar 31 29 30 1 32 29 31 1 33 1 32 1 34 2 33 1 35 3 34 1 36 6 35 1 37 7 36 1 38 8 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 12 43 1 45 12 44 1 46 13 45 1 47 13 46 1 48 14 47 1 49 15 48 1 50 16 49 1 51 16 50 1 52 17 51 1 53 18 52 1 54 18 53 1 55 19 54 1 56 19 55 1 57 21 56 1 58 21 57 1 59 22 58 1 60 22 59 1 61 23 60 1 62 24 61 1 63 25 62 1 64 26 63 1 65 28 64 1 66 29 65 1 67 30 66 1 68 30 67 1 69 30 68 1 70 31 69 1 71 31 70 1 72 31 71 1