@MOLECULE FDBD01565 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 Br 6.5659 -0.9627 -3.0049 Br 1 UNK -0.0503 2 O -0.6309 -0.8123 -1.4054 O.3 1 UNK -0.3828 3 O1 1.3636 1.7866 2.6500 O.3 1 UNK -0.4794 4 N 0.4309 -4.5144 0.5611 N.4 1 UNK 0.2310 5 N1 3.3731 1.3541 1.5911 N.ar 1 UNK -0.2127 6 C -0.8150 -0.8215 0.0287 C.3 1 UNK 0.1072 7 C1 -0.1778 0.5331 0.6059 C.3 1 UNK 0.0474 8 C2 0.0215 -2.0486 0.5694 C.3 1 UNK 0.0214 9 C3 -2.2629 -0.9536 0.3885 C.ar 1 UNK -0.0073 10 C4 1.3498 0.6317 0.5720 C.ar 1 UNK 0.0252 11 C5 -0.3742 -3.4293 0.0163 C.3 1 UNK -0.0294 12 C6 -0.8292 1.8322 0.1133 C.ar 1 UNK -0.0367 13 C7 -3.2819 -0.4176 -0.4159 C.ar 1 UNK -0.0120 14 C8 -2.5699 -1.6363 1.5659 C.ar 1 UNK -0.0552 15 C9 2.0217 0.0926 -0.4886 C.ar 1 UNK -0.0436 16 C10 -4.6313 -0.5767 -0.0204 C.ar 1 UNK -0.0175 17 C11 2.0249 1.2440 1.5789 C.ar 1 UNK 0.2190 18 C12 -1.8775 2.3525 0.8329 C.ar 1 UNK -0.0579 19 C13 -0.3366 2.4204 -1.0264 C.ar 1 UNK -0.0579 20 C14 -3.8971 -1.7930 1.9545 C.ar 1 UNK -0.0608 21 C15 -2.9913 0.2725 -1.6040 C.ar 1 UNK -0.0537 22 C16 3.4199 0.1843 -0.5153 C.ar 1 UNK 0.0019 23 C17 -4.9221 -1.2672 1.1676 C.ar 1 UNK -0.0540 24 C18 4.0636 0.8324 0.5597 C.ar 1 UNK 0.0749 25 C19 1.8464 -4.3185 0.2411 C.3 1 UNK -0.0433 26 C20 -0.0299 -5.8069 0.0496 C.3 1 UNK -0.0433 27 C21 -5.6505 -0.0410 -0.8246 C.ar 1 UNK -0.0540 28 C22 -2.4696 3.5336 0.3854 C.ar 1 UNK -0.0615 29 C23 -0.9285 3.6015 -1.4741 C.ar 1 UNK -0.0615 30 C24 -4.0164 0.7984 -2.3906 C.ar 1 UNK -0.0612 31 C25 -1.9950 4.1580 -0.7681 C.ar 1 UNK -0.0617 32 C26 -5.3436 0.6421 -2.0016 C.ar 1 UNK -0.0612 33 C27 4.1723 -0.3486 -1.5758 C.ar 1 UNK -0.0386 34 C28 5.4525 0.9236 0.5324 C.ar 1 UNK -0.0346 35 C29 5.5601 -0.2434 -1.5772 C.ar 1 UNK 0.0186 36 C30 6.2008 0.3935 -0.5214 C.ar 1 UNK -0.0457 37 C31 2.1644 2.4049 3.6499 C.3 1 UNK 0.0804 38 H 0.3134 -0.7260 -1.6096 H 1 UNK 0.2107 39 H1 0.3239 -4.5101 1.5755 H 1 UNK 0.2028 40 H2 -0.4366 0.4350 1.6395 H 1 UNK 0.0430 41 H3 -0.0898 -2.0777 1.6332 H 1 UNK 0.0349 42 H4 1.0256 -1.8819 0.2393 H 1 UNK 0.0349 43 H5 -1.4004 -3.6119 0.2581 H 1 UNK 0.0815 44 H6 -0.2096 -3.4091 -1.0408 H 1 UNK 0.0815 45 H7 -1.8124 -2.0253 2.1490 H 1 UNK 0.0621 46 H8 1.5099 -0.3727 -1.2545 H 1 UNK 0.0629 47 H9 -2.2190 1.8805 1.6847 H 1 UNK 0.0620 48 H10 0.4531 1.9982 -1.5394 H 1 UNK 0.0620 49 H11 -4.1232 -2.2985 2.8254 H 1 UNK 0.0618 50 H12 -2.0093 0.3918 -1.8982 H 1 UNK 0.0624 51 H13 -5.9041 -1.3868 1.4614 H 1 UNK 0.0624 52 H14 1.9755 -4.3206 -0.8211 H 1 UNK 0.0777 53 H15 2.4224 -5.1106 0.6720 H 1 UNK 0.0777 54 H16 2.1755 -3.3812 0.6386 H 1 UNK 0.0777 55 H17 0.0760 -5.8275 -1.0149 H 1 UNK 0.0777 56 H18 -1.0587 -5.9467 0.3085 H 1 UNK 0.0777 57 H19 0.5563 -6.5909 0.4815 H 1 UNK 0.0777 58 H20 -6.6366 -0.1539 -0.5419 H 1 UNK 0.0624 59 H21 -3.2587 3.9454 0.9077 H 1 UNK 0.0618 60 H22 -0.5774 4.0635 -2.3275 H 1 UNK 0.0618 61 H23 -3.7905 1.3037 -3.2616 H 1 UNK 0.0618 62 H24 -2.4330 5.0318 -1.0992 H 1 UNK 0.0618 63 H25 -6.1011 1.0318 -2.5842 H 1 UNK 0.0618 64 H26 3.6929 -0.8208 -2.3583 H 1 UNK 0.0635 65 H27 5.9413 1.3944 1.3098 H 1 UNK 0.0639 66 H28 7.2296 0.4749 -0.5158 H 1 UNK 0.0629 67 H29 1.5343 2.7862 4.4261 H 1 UNK 0.0660 68 H30 2.7206 3.2088 3.2148 H 1 UNK 0.0660 69 H31 2.8407 1.6848 4.0610 H 1 UNK 0.0660 @BOND 1 1 35 1 2 2 6 1 3 3 17 1 4 3 37 1 5 4 11 1 6 4 25 1 7 4 26 1 8 5 17 ar 9 5 24 ar 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 1 14 7 12 1 15 8 11 1 16 9 13 ar 17 9 14 ar 18 10 15 ar 19 10 17 ar 20 12 18 ar 21 12 19 ar 22 13 16 ar 23 13 21 ar 24 14 20 ar 25 15 22 ar 26 16 23 ar 27 16 27 ar 28 18 28 ar 29 19 29 ar 30 20 23 ar 31 21 30 ar 32 22 24 ar 33 22 33 ar 34 24 34 ar 35 27 32 ar 36 28 31 ar 37 29 31 ar 38 30 32 ar 39 33 35 ar 40 34 36 ar 41 35 36 ar 42 2 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 11 43 1 48 11 44 1 49 14 45 1 50 15 46 1 51 18 47 1 52 19 48 1 53 20 49 1 54 21 50 1 55 23 51 1 56 25 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 33 64 1 69 34 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1