@MOLECULE FDBD00397 88 91 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5705 -1.8250 0.2342 O.3 1 UNK -0.4499 2 O1 1.3293 -2.4136 -1.8723 O.2 1 UNK -0.2452 3 O2 1.9174 2.6097 1.8562 O.3 1 UNK -0.4646 4 O3 3.2366 3.8615 0.4235 O.2 1 UNK -0.2452 5 O4 7.4149 -1.5636 1.2526 O.2 1 UNK -0.3961 6 O5 5.6338 -1.4891 2.5339 O.2 1 UNK -0.1300 7 N -1.9520 -3.5448 -0.0930 N.4 1 UNK 0.2359 8 N1 0.4245 1.8634 -2.2943 N.pl3 1 UNK -0.3207 9 N2 6.2107 -1.2657 1.4422 N.4 1 UNK 0.0060 10 C 0.4433 -3.2047 0.5932 C.3 1 UNK 0.1474 11 C1 -0.5551 -3.8234 -0.4029 C.3 1 UNK 0.0082 12 C2 -2.3211 -2.2001 -0.5391 C.3 1 UNK -0.0311 13 C3 -3.5638 -1.7146 0.2160 C.3 1 UNK -0.0017 14 C4 -4.0131 -0.2975 -0.2276 C.3 1 UNK 0.0140 15 C5 1.9772 0.6461 -0.2593 C.3 1 UNK 0.0507 16 C6 1.8321 -3.8424 0.4933 C.3 1 UNK -0.0200 17 C7 -0.0747 -3.2678 2.0330 C.3 1 UNK -0.0200 18 C8 1.0970 -0.1429 -1.2338 C.2 1 UNK 0.0652 19 C9 -2.8265 -4.5425 -0.7121 C.3 1 UNK -0.0430 20 C10 -5.4857 -0.0187 0.0583 C.ar 1 UNK -0.0398 21 C11 -3.1264 0.8202 0.3066 C.ar 1 UNK -0.0398 22 C12 1.7989 2.1620 -0.3905 C.2 1 UNK 0.0651 23 C13 1.0224 -1.5978 -1.0227 C.2 1 UNK 0.3382 24 C14 0.3929 0.4811 -2.2051 C.2 1 UNK 0.0157 25 C15 3.4199 0.2805 -0.4596 C.ar 1 UNK -0.0329 26 C16 1.0680 2.6976 -1.3942 C.2 1 UNK 0.0157 27 C17 -6.2035 0.8496 -0.7643 C.ar 1 UNK -0.0580 28 C18 -2.9684 1.9959 -0.4272 C.ar 1 UNK -0.0580 29 C19 -6.1142 -0.6317 1.1421 C.ar 1 UNK -0.0580 30 C20 -2.4724 0.6680 1.5291 C.ar 1 UNK -0.0580 31 C21 -0.4581 -0.2033 -3.2405 C.3 1 UNK -0.0260 32 C22 4.1387 -0.3171 0.5756 C.ar 1 UNK -0.0275 33 C23 4.0410 0.5386 -1.6816 C.ar 1 UNK -0.0575 34 C24 2.4177 2.9916 0.6563 C.2 1 UNK 0.3373 35 C25 0.8713 4.1691 -1.6411 C.3 1 UNK -0.0260 36 C26 5.4786 -0.6569 0.3888 C.ar 1 UNK 0.1219 37 C27 -7.5497 1.1046 -0.5031 C.ar 1 UNK -0.0615 38 C28 -2.1567 3.0194 0.0617 C.ar 1 UNK -0.0615 39 C29 -7.4605 -0.3767 1.4033 C.ar 1 UNK -0.0615 40 C30 -1.6605 1.6916 2.0180 C.ar 1 UNK -0.0615 41 C31 5.3809 0.1989 -1.8685 C.ar 1 UNK -0.0593 42 C32 -8.1782 0.4915 0.5807 C.ar 1 UNK -0.0617 43 C33 -1.5027 2.8673 1.2843 C.ar 1 UNK -0.0617 44 C34 6.0996 -0.3988 -0.8332 C.ar 1 UNK -0.0316 45 C35 2.4264 3.3307 2.9830 C.3 1 UNK 0.0820 46 H 7.9115 -1.9658 1.9378 H 1 UNK 0.3292 47 H1 -2.0692 -3.5942 0.9190 H 1 UNK 0.2032 48 H2 -0.0439 2.2831 -3.0517 H 1 UNK 0.1516 49 H3 -0.3427 -3.4351 -1.3771 H 1 UNK 0.0854 50 H4 -0.4313 -4.8847 -0.3462 H 1 UNK 0.0854 51 H5 -2.5306 -2.2208 -1.5882 H 1 UNK 0.0815 52 H6 -1.5092 -1.5316 -0.3419 H 1 UNK 0.0815 53 H7 -3.3424 -1.6924 1.2626 H 1 UNK 0.0326 54 H8 -4.3625 -2.3921 -0.0030 H 1 UNK 0.0326 55 H9 -3.8925 -0.3013 -1.2908 H 1 UNK 0.0399 56 H10 1.6655 0.3791 0.7289 H 1 UNK 0.0451 57 H11 2.1771 -3.7891 -0.5181 H 1 UNK 0.0270 58 H12 1.7770 -4.8667 0.7979 H 1 UNK 0.0270 59 H13 2.5125 -3.3170 1.1304 H 1 UNK 0.0270 60 H14 -1.0444 -2.8183 2.0832 H 1 UNK 0.0270 61 H15 0.5969 -2.7397 2.6772 H 1 UNK 0.0270 62 H16 -0.1385 -4.2894 2.3446 H 1 UNK 0.0270 63 H17 -2.7152 -4.5035 -1.7756 H 1 UNK 0.0778 64 H18 -3.8436 -4.3357 -0.4521 H 1 UNK 0.0778 65 H19 -2.5598 -5.5175 -0.3611 H 1 UNK 0.0778 66 H20 -5.7385 1.3033 -1.5661 H 1 UNK 0.0620 67 H21 -3.4521 2.1085 -1.3319 H 1 UNK 0.0620 68 H22 -5.5832 -1.2740 1.7508 H 1 UNK 0.0620 69 H23 -2.5891 -0.2019 2.0720 H 1 UNK 0.0620 70 H24 -0.8990 0.5310 -3.8818 H 1 UNK 0.0290 71 H25 -1.2303 -0.7624 -2.7547 H 1 UNK 0.0290 72 H26 0.1499 -0.8651 -3.8212 H 1 UNK 0.0290 73 H27 3.6792 -0.5079 1.4798 H 1 UNK 0.0643 74 H28 3.5092 0.9809 -2.4475 H 1 UNK 0.0621 75 H29 0.2493 4.3065 -2.5008 H 1 UNK 0.0290 76 H30 1.8208 4.6324 -1.8101 H 1 UNK 0.0290 77 H31 0.4039 4.6146 -0.7879 H 1 UNK 0.0290 78 H32 -8.0807 1.7469 -1.1117 H 1 UNK 0.0618 79 H33 -2.0400 3.8893 -0.4812 H 1 UNK 0.0618 80 H34 -7.9255 -0.8304 2.2051 H 1 UNK 0.0618 81 H35 -1.1766 1.5790 2.9225 H 1 UNK 0.0618 82 H36 5.8404 0.3898 -2.7726 H 1 UNK 0.0618 83 H37 -9.1742 0.6802 0.7740 H 1 UNK 0.0618 84 H38 -0.9021 3.6246 1.6460 H 1 UNK 0.0618 85 H39 7.0910 -0.6501 -0.9714 H 1 UNK 0.0640 86 H40 1.9741 2.9586 3.8785 H 1 UNK 0.0661 87 H41 2.1985 4.3704 2.8737 H 1 UNK 0.0661 88 H42 3.4872 3.2021 3.0392 H 1 UNK 0.0661 @BOND 1 1 10 1 2 1 23 1 3 2 23 2 4 3 34 1 5 3 45 1 6 4 34 2 7 5 9 1 8 6 9 2 9 7 11 1 10 7 12 1 11 7 19 1 12 8 24 1 13 8 26 1 14 9 36 1 15 10 11 1 16 10 16 1 17 10 17 1 18 12 13 1 19 13 14 1 20 14 20 1 21 14 21 1 22 15 18 1 23 15 22 1 24 15 25 1 25 18 23 1 26 18 24 2 27 20 27 ar 28 20 29 ar 29 21 28 ar 30 21 30 ar 31 22 26 2 32 22 34 1 33 24 31 1 34 25 32 ar 35 25 33 ar 36 26 35 1 37 27 37 ar 38 28 38 ar 39 29 39 ar 40 30 40 ar 41 32 36 ar 42 33 41 ar 43 36 44 ar 44 37 42 ar 45 38 43 ar 46 39 42 ar 47 40 43 ar 48 41 44 ar 49 5 46 1 50 7 47 1 51 8 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 12 52 1 56 13 53 1 57 13 54 1 58 14 55 1 59 15 56 1 60 16 57 1 61 16 58 1 62 16 59 1 63 17 60 1 64 17 61 1 65 17 62 1 66 19 63 1 67 19 64 1 68 19 65 1 69 27 66 1 70 28 67 1 71 29 68 1 72 30 69 1 73 31 70 1 74 31 71 1 75 31 72 1 76 32 73 1 77 33 74 1 78 35 75 1 79 35 76 1 80 35 77 1 81 37 78 1 82 38 79 1 83 39 80 1 84 40 81 1 85 41 82 1 86 42 83 1 87 43 84 1 88 44 85 1 89 45 86 1 90 45 87 1 91 45 88 1