@MOLECULE FDBD01196 92 95 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6924 -1.5556 0.2040 O.3 1 UNK -0.3399 2 O1 -3.0794 -0.1245 0.7944 O.3 1 UNK -0.3347 3 O2 -0.0240 -1.4510 2.4577 O.3 1 UNK -0.3405 4 O3 3.2730 -0.3591 1.5591 O.3 1 UNK -0.3377 5 O4 -1.1369 -4.3895 -0.2220 O.3 1 UNK -0.3835 6 O5 -3.4668 1.5773 -0.7758 O.3 1 UNK -0.3381 7 O6 3.4736 0.6008 -0.5792 O.3 1 UNK -0.3351 8 O7 2.3822 -2.9548 1.4649 O.3 1 UNK -0.3841 9 O8 -0.9601 3.6212 0.7897 O.3 1 UNK -0.3834 10 O9 -4.4269 4.3083 0.0121 O.3 1 UNK -0.3864 11 O10 6.3233 -1.4365 -1.2428 O.3 1 UNK -0.3834 12 O11 0.0235 0.5747 4.4201 O.3 1 UNK -0.3924 13 O12 5.8057 2.1710 -1.4264 O.3 1 UNK -0.3862 14 O13 -1.9273 1.6436 -3.0643 O.3 1 UNK -0.3924 15 N -5.2894 -0.6592 -1.0105 N.4 1 UNK 0.2228 16 N1 -3.2830 -4.9863 -2.0627 N.4 1 UNK 0.2228 17 N2 -4.1179 2.1778 2.0433 N.4 1 UNK 0.2263 18 N3 5.6735 1.1062 1.3365 N.4 1 UNK 0.2263 19 N4 1.9379 1.2402 -2.8267 N.4 1 UNK 0.2204 20 C -1.9834 -2.1722 0.1738 C.3 1 UNK 0.1242 21 C1 -2.9963 -1.1019 -0.2470 C.3 1 UNK 0.1330 22 C2 -4.3879 -1.6959 -0.5015 C.3 1 UNK 0.0104 23 C3 -1.9461 -3.3593 -0.7956 C.3 1 UNK 0.1264 24 C4 -3.3473 -3.9330 -1.0455 C.3 1 UNK 0.0100 25 C5 -4.3225 -2.8470 -1.5087 C.3 1 UNK 0.0381 26 C6 0.1339 -2.1420 1.2025 C.3 1 UNK 0.1885 27 C7 1.8940 -0.5991 1.3756 C.3 1 UNK 0.1207 28 C8 1.5927 -1.9704 0.8049 C.3 1 UNK 0.1345 29 C9 1.1425 -0.6434 2.6960 C.3 1 UNK 0.1135 30 C10 -2.6673 1.1608 0.3298 C.3 1 UNK 0.2059 31 C11 -2.7609 2.1676 1.4862 C.3 1 UNK 0.0567 32 C12 3.9854 -0.3801 0.3242 C.3 1 UNK 0.2059 33 C13 -2.3710 3.5726 1.0013 C.3 1 UNK 0.1304 34 C14 5.4817 -0.1436 0.5936 C.3 1 UNK 0.0568 35 C15 -3.0758 3.9613 -0.3040 C.3 1 UNK 0.1147 36 C16 -3.0947 2.8350 -1.3525 C.3 1 UNK 0.1132 37 C17 6.2614 -0.1035 -0.7311 C.3 1 UNK 0.1305 38 C18 0.7222 0.7277 3.1954 C.3 1 UNK 0.0730 39 C19 5.5946 0.8047 -1.7748 C.3 1 UNK 0.1176 40 C20 4.0855 0.5247 -1.8728 C.3 1 UNK 0.1296 41 C21 -1.7947 2.7124 -2.1453 C.3 1 UNK 0.0730 42 C22 3.3655 1.5199 -2.7761 C.3 1 UNK -0.0058 43 H -0.2452 -4.0456 -0.0563 H 1 UNK 0.2102 44 H1 2.1843 -3.8293 1.0949 H 1 UNK 0.2101 45 H2 -0.5017 3.3771 1.6089 H 1 UNK 0.2102 46 H3 -4.4322 5.0183 0.6730 H 1 UNK 0.2100 47 H4 6.7438 -2.0151 -0.5876 H 1 UNK 0.2102 48 H5 -0.2495 1.4460 4.7476 H 1 UNK 0.2095 49 H6 6.7579 2.3456 -1.3651 H 1 UNK 0.2100 50 H7 -1.1081 1.5535 -3.5758 H 1 UNK 0.2095 51 H8 -5.3354 0.1096 -0.3418 H 1 UNK 0.1998 52 H9 -6.2213 -1.0529 -1.1406 H 1 UNK 0.1998 53 H10 -4.9391 -0.3125 -1.9035 H 1 UNK 0.1998 54 H11 -2.6345 -5.7128 -1.7593 H 1 UNK 0.1998 55 H12 -2.9594 -4.5883 -2.9443 H 1 UNK 0.1998 56 H13 -4.2103 -5.3908 -2.1923 H 1 UNK 0.1998 57 H14 -4.3623 1.2397 2.3605 H 1 UNK 0.2000 58 H15 -4.7779 2.4767 1.3254 H 1 UNK 0.2000 59 H16 -4.1570 2.8241 2.8314 H 1 UNK 0.2000 60 H17 5.1512 1.0651 2.2117 H 1 UNK 0.2000 61 H18 5.3374 1.8896 0.7764 H 1 UNK 0.2000 62 H19 6.6653 1.2331 1.5381 H 1 UNK 0.2000 63 H20 1.4800 1.9181 -3.4359 H 1 UNK 0.1995 64 H21 1.5449 1.3069 -1.8878 H 1 UNK 0.1995 65 H22 1.7885 0.2996 -3.1918 H 1 UNK 0.1995 66 H23 -2.2703 -2.5556 1.1307 H 1 UNK 0.0653 67 H24 -2.6632 -0.6612 -1.1634 H 1 UNK 0.0681 68 H25 -4.7581 -2.0755 0.4279 H 1 UNK 0.0878 69 H26 -1.5482 -3.0167 -1.7279 H 1 UNK 0.0677 70 H27 -3.7024 -4.3373 -0.1207 H 1 UNK 0.0878 71 H28 -3.9970 -2.4657 -2.4540 H 1 UNK 0.0377 72 H29 -5.2974 -3.2801 -1.5922 H 1 UNK 0.0377 73 H30 -0.1411 -3.1717 1.2973 H 1 UNK 0.0938 74 H31 1.5980 0.1982 0.7263 H 1 UNK 0.0651 75 H32 1.7881 -2.0663 -0.2427 H 1 UNK 0.0671 76 H33 1.7814 -1.0426 3.4558 H 1 UNK 0.0647 77 H34 -1.6534 1.1085 -0.0081 H 1 UNK 0.0970 78 H35 -2.0790 1.8706 2.2554 H 1 UNK 0.0927 79 H36 3.8570 -1.3385 -0.1339 H 1 UNK 0.0970 80 H37 -2.6751 4.2658 1.7575 H 1 UNK 0.0679 81 H38 5.8554 -0.9528 1.1855 H 1 UNK 0.0927 82 H39 -2.5304 4.7759 -0.7327 H 1 UNK 0.0648 83 H40 -3.8483 3.1174 -2.0577 H 1 UNK 0.0647 84 H41 7.2358 0.2952 -0.5400 H 1 UNK 0.0679 85 H42 1.5893 1.3354 3.3497 H 1 UNK 0.0584 86 H43 0.0894 1.1991 2.4727 H 1 UNK 0.0584 87 H44 6.0365 0.5999 -2.7275 H 1 UNK 0.0649 88 H45 3.9947 -0.4578 -2.2867 H 1 UNK 0.0678 89 H46 -1.6081 3.6230 -2.6754 H 1 UNK 0.0584 90 H47 -0.9769 2.5252 -1.4812 H 1 UNK 0.0584 91 H48 3.5150 2.5090 -2.3963 H 1 UNK 0.0840 92 H49 3.7651 1.4338 -3.7650 H 1 UNK 0.0840 @BOND 1 1 20 1 2 1 26 1 3 2 21 1 4 2 30 1 5 3 26 1 6 3 29 1 7 4 27 1 8 4 32 1 9 5 23 1 10 6 30 1 11 6 36 1 12 7 32 1 13 7 40 1 14 8 28 1 15 9 33 1 16 10 35 1 17 11 37 1 18 12 38 1 19 13 39 1 20 14 41 1 21 15 22 1 22 16 24 1 23 17 31 1 24 18 34 1 25 19 42 1 26 20 21 1 27 20 23 1 28 21 22 1 29 22 25 1 30 23 24 1 31 24 25 1 32 26 28 1 33 27 28 1 34 27 29 1 35 29 38 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 37 1 41 35 36 1 42 36 41 1 43 37 39 1 44 39 40 1 45 40 42 1 46 5 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 15 51 1 55 15 52 1 56 15 53 1 57 16 54 1 58 16 55 1 59 16 56 1 60 17 57 1 61 17 58 1 62 17 59 1 63 18 60 1 64 18 61 1 65 18 62 1 66 19 63 1 67 19 64 1 68 19 65 1 69 20 66 1 70 21 67 1 71 22 68 1 72 23 69 1 73 24 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 27 74 1 78 28 75 1 79 29 76 1 80 30 77 1 81 31 78 1 82 32 79 1 83 33 80 1 84 34 81 1 85 35 82 1 86 36 83 1 87 37 84 1 88 38 85 1 89 38 86 1 90 39 87 1 91 40 88 1 92 41 89 1 93 41 90 1 94 42 91 1 95 42 92 1