@MOLECULE FDBD01046 93 99 0 0 0 SMALL GASTEIGER @ATOM 1 Br 8.9533 -1.5581 1.4974 Br 1 UNK -0.0317 2 O -2.5505 0.8301 -1.1005 O.3 1 UNK -0.2983 3 O1 -2.7795 1.2844 1.1951 O.3 1 UNK -0.3481 4 O2 -3.5286 -2.5123 -0.5993 O.2 1 UNK -0.2704 5 O3 -7.0470 0.6212 1.9930 O.2 1 UNK -0.2735 6 O4 0.4141 0.4242 -1.9211 O.2 1 UNK -0.2749 7 N -4.0469 -0.3502 0.1454 N.am 1 UNK -0.2334 8 N1 -5.6652 1.8333 0.6110 N.am 1 UNK -0.2900 9 N2 -1.0010 -0.8656 -0.5971 N.am 1 UNK -0.2792 10 N3 3.2280 -2.3897 -0.0001 N.4 1 UNK 0.2390 11 N4 8.0429 1.1052 0.7737 N.4 1 UNK 0.2396 12 C -4.5869 1.9129 -0.3634 C.3 1 UNK 0.0987 13 C1 -3.4644 0.9554 -0.0056 C.3 1 UNK 0.2691 14 C2 -5.2230 -0.5831 0.9779 C.3 1 UNK 0.1076 15 C3 -4.2708 3.4063 -0.4377 C.3 1 UNK -0.0261 16 C4 -2.2332 -0.5582 -1.2691 C.3 1 UNK 0.2201 17 C5 -6.2870 3.1320 0.8190 C.3 1 UNK 0.0154 18 C6 -5.6499 4.0332 -0.2324 C.3 1 UNK -0.0352 19 C7 -3.3462 -1.3051 -0.5690 C.2 1 UNK 0.2712 20 C8 -6.0678 0.6749 1.2448 C.2 1 UNK 0.2367 21 C9 -4.8198 -1.2198 2.3076 C.3 1 UNK -0.0232 22 C10 -2.1626 -0.8852 -2.7490 C.3 1 UNK 0.0085 23 C11 -4.0364 -2.5308 2.1425 C.3 1 UNK -0.0446 24 C12 -3.4571 -0.4835 -3.4593 C.3 1 UNK -0.0580 25 C13 -1.8791 -2.3731 -2.9663 C.3 1 UNK -0.0580 26 C14 0.2223 -0.3452 -0.9830 C.2 1 UNK 0.2274 27 C15 1.3400 -0.8070 -0.0980 C.3 1 UNK 0.0940 28 C16 4.2358 -1.3199 -0.2466 C.3 1 UNK 0.0015 29 C17 1.9591 -2.0820 -0.6758 C.3 1 UNK -0.0167 30 C18 -4.8129 -3.5800 1.3458 C.3 1 UNK -0.0626 31 C19 -2.6978 -2.2469 1.4570 C.3 1 UNK -0.0626 32 C20 3.6461 0.1163 -0.1110 C.2 1 UNK -0.0216 33 C21 2.3211 0.3211 -0.0088 C.2 1 UNK -0.0625 34 C22 5.4877 -1.5612 0.6764 C.3 1 UNK 0.0036 35 C23 4.5988 1.2486 -0.0744 C.3 1 UNK -0.0062 36 C24 6.3978 -0.3853 0.6586 C.3 1 UNK 0.0261 37 C25 5.8964 0.8837 0.3024 C.3 1 UNK 0.0177 38 C26 3.7009 -3.7085 -0.4335 C.3 1 UNK -0.0425 39 C27 6.9248 1.8083 0.3805 C.3 1 UNK -0.0177 40 C28 7.7328 -0.2266 0.9471 C.3 1 UNK 0.0369 41 C29 4.3747 2.5983 -0.3724 C.3 1 UNK -0.0457 42 C30 6.7181 3.1572 0.0880 C.3 1 UNK -0.0094 43 C31 5.4190 3.5306 -0.2901 C.3 1 UNK -0.0474 44 H -2.0803 0.6320 1.3577 H 1 UNK 0.2145 45 H1 -1.0280 -1.4758 0.1750 H 1 UNK 0.1519 46 H2 3.0794 -2.4203 1.0086 H 1 UNK 0.2037 47 H3 8.3889 1.4877 1.6537 H 1 UNK 0.2028 48 H4 8.7586 1.1884 0.0517 H 1 UNK 0.2028 49 H5 -4.8237 1.5764 -1.3511 H 1 UNK 0.0572 50 H6 -5.8422 -1.2500 0.4151 H 1 UNK 0.0598 51 H7 -3.8616 3.6702 -1.3905 H 1 UNK 0.0286 52 H8 -3.5399 3.7287 0.2741 H 1 UNK 0.0286 53 H9 -6.0816 3.4962 1.8039 H 1 UNK 0.0465 54 H10 -7.3524 3.0920 0.7289 H 1 UNK 0.0465 55 H11 -6.2155 4.0229 -1.1407 H 1 UNK 0.0281 56 H12 -5.6048 5.0599 0.0655 H 1 UNK 0.0281 57 H13 -5.7074 -1.4234 2.8693 H 1 UNK 0.0290 58 H14 -4.1754 -0.5271 2.8074 H 1 UNK 0.0290 59 H15 -1.3563 -0.3216 -3.1699 H 1 UNK 0.0345 60 H16 -3.8738 -2.9317 3.1212 H 1 UNK 0.0296 61 H17 -4.2754 -1.0384 -3.0502 H 1 UNK 0.0234 62 H18 -3.3705 -0.6942 -4.5048 H 1 UNK 0.0234 63 H19 -3.6306 0.5631 -3.3196 H 1 UNK 0.0234 64 H20 -2.6768 -2.9526 -2.5507 H 1 UNK 0.0234 65 H21 -0.9599 -2.6350 -2.4853 H 1 UNK 0.0234 66 H22 -1.8023 -2.5721 -4.0148 H 1 UNK 0.0234 67 H23 1.0002 -1.0544 0.8860 H 1 UNK 0.0490 68 H24 4.5513 -1.3812 -1.2672 H 1 UNK 0.0901 69 H25 1.2799 -2.8972 -0.5378 H 1 UNK 0.0825 70 H26 2.1492 -1.9330 -1.7182 H 1 UNK 0.0825 71 H27 -4.9954 -3.2140 0.3571 H 1 UNK 0.0232 72 H28 -5.7459 -3.7776 1.8309 H 1 UNK 0.0232 73 H29 -4.2407 -4.4825 1.2920 H 1 UNK 0.0232 74 H30 -2.8749 -1.8469 0.4805 H 1 UNK 0.0232 75 H31 -2.1396 -3.1560 1.3742 H 1 UNK 0.0232 76 H32 -2.1431 -1.5393 2.0370 H 1 UNK 0.0232 77 H33 1.9709 1.2812 0.1349 H 1 UNK 0.0583 78 H34 6.0200 -2.4209 0.3263 H 1 UNK 0.0328 79 H35 5.1474 -1.7136 1.6793 H 1 UNK 0.0328 80 H36 3.6661 1.7152 -0.3137 H 1 UNK 0.0352 81 H37 6.3821 -1.4453 0.8040 H 1 UNK 0.0371 82 H38 4.8676 0.7130 0.0631 H 1 UNK 0.0366 83 H39 3.8637 -3.6992 -1.4910 H 1 UNK 0.0778 84 H40 2.9661 -4.4479 -0.1922 H 1 UNK 0.0778 85 H41 4.6180 -3.9406 0.0665 H 1 UNK 0.0778 86 H42 7.2992 2.8065 0.2890 H 1 UNK 0.0854 87 H43 8.3186 -1.0835 1.2070 H 1 UNK 0.0981 88 H44 3.6096 2.9361 0.2949 H 1 UNK 0.0271 89 H45 4.1530 2.5788 -1.4190 H 1 UNK 0.0271 90 H46 7.3765 3.4192 -0.7137 H 1 UNK 0.0320 91 H47 6.9021 3.6744 1.0065 H 1 UNK 0.0320 92 H48 5.1036 4.2731 0.4129 H 1 UNK 0.0267 93 H49 5.5534 3.8102 -1.3141 H 1 UNK 0.0267 @BOND 1 1 40 1 2 2 13 1 3 2 16 1 4 3 13 1 5 4 19 2 6 5 20 2 7 6 26 2 8 7 13 1 9 7 14 1 10 7 19 am 11 8 12 1 12 8 17 1 13 8 20 am 14 9 16 1 15 9 26 am 16 10 28 1 17 10 29 1 18 10 38 1 19 11 39 1 20 11 40 1 21 12 13 1 22 12 15 1 23 14 20 1 24 14 21 1 25 15 18 1 26 16 19 1 27 16 22 1 28 17 18 1 29 21 23 1 30 22 24 1 31 22 25 1 32 23 30 1 33 23 31 1 34 26 27 1 35 27 29 1 36 27 33 1 37 28 32 1 38 28 34 1 39 32 33 2 40 32 35 1 41 34 36 1 42 35 37 1 43 35 41 1 44 36 37 1 45 36 40 1 46 37 39 1 47 39 42 1 48 41 43 1 49 42 43 1 50 3 44 1 51 9 45 1 52 10 46 1 53 11 47 1 54 11 48 1 55 12 49 1 56 14 50 1 57 15 51 1 58 15 52 1 59 17 53 1 60 17 54 1 61 18 55 1 62 18 56 1 63 21 57 1 64 21 58 1 65 22 59 1 66 23 60 1 67 24 61 1 68 24 62 1 69 24 63 1 70 25 64 1 71 25 65 1 72 25 66 1 73 27 67 1 74 28 68 1 75 29 69 1 76 29 70 1 77 30 71 1 78 30 72 1 79 30 73 1 80 31 74 1 81 31 75 1 82 31 76 1 83 33 77 1 84 34 78 1 85 34 79 1 86 35 80 1 87 36 81 1 88 37 82 1 89 38 83 1 90 38 84 1 91 38 85 1 92 39 86 1 93 40 87 1 94 41 88 1 95 41 89 1 96 42 90 1 97 42 91 1 98 43 92 1 99 43 93 1