@MOLECULE FDBD00561 94 101 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3765 1.6080 -1.3125 O.3 1 UNK -0.2988 2 O1 -1.9349 1.2823 0.9482 O.3 1 UNK -0.3481 3 O2 -6.3213 1.0626 0.9424 O.2 1 UNK -0.2735 4 O3 -2.7674 -1.5082 -2.1688 O.2 1 UNK -0.2704 5 O4 1.6298 1.0444 -1.8637 O.2 1 UNK -0.2749 6 N -4.6103 2.4415 0.2639 N.am 1 UNK -0.2900 7 N1 -3.1739 0.3230 -0.7621 N.am 1 UNK -0.2335 8 N2 -0.1177 -0.3779 -1.2742 N.am 1 UNK -0.2796 9 N3 3.8371 -2.6409 -0.8505 N.4 1 UNK 0.2390 10 N4 8.9537 -0.1552 1.1174 N.4 1 UNK 0.2296 11 C -3.3827 2.6789 -0.4813 C.3 1 UNK 0.0987 12 C1 -2.4414 1.4938 -0.3625 C.3 1 UNK 0.2691 13 C2 -2.9047 4.0392 0.0254 C.3 1 UNK -0.0261 14 C3 -4.4897 0.0073 -0.2149 C.3 1 UNK 0.1076 15 C4 -5.1190 3.6717 0.8507 C.3 1 UNK 0.0154 16 C5 -4.2257 4.7659 0.2781 C.3 1 UNK -0.0352 17 C6 -1.1822 0.3289 -1.9311 C.3 1 UNK 0.2150 18 C7 -5.2312 1.2144 0.3852 C.2 1 UNK 0.2367 19 C8 -2.4678 -0.4281 -1.6843 C.2 1 UNK 0.2707 20 C9 -4.3816 -1.0994 0.8337 C.3 1 UNK -0.0227 21 C10 -0.9012 0.5194 -3.4100 C.3 1 UNK -0.0096 22 C11 2.1066 -0.8634 -0.5109 C.3 1 UNK 0.0940 23 C12 4.9358 -1.6728 -0.5856 C.3 1 UNK 0.0014 24 C13 1.2057 0.0414 -1.2957 C.2 1 UNK 0.2274 25 C14 -5.6838 -1.8321 1.0006 C.3 1 UNK -0.0389 26 C15 2.6807 -1.9457 -1.4348 C.3 1 UNK -0.0167 27 C16 4.4767 -0.3244 0.0444 C.2 1 UNK -0.0216 28 C17 6.1611 -2.3546 0.1238 C.3 1 UNK 0.0025 29 C18 3.1722 0.0035 0.0959 C.2 1 UNK -0.0625 30 C19 5.5291 0.5971 0.5365 C.3 1 UNK -0.0063 31 C20 7.1799 -1.3389 0.4964 C.3 1 UNK 0.0130 32 C21 6.7907 0.0045 0.6883 C.3 1 UNK 0.0165 33 C22 3.4411 -3.4502 0.3023 C.3 1 UNK -0.0425 34 C23 -6.6077 -1.3837 1.9357 C.3 1 UNK -0.0501 35 C24 -5.9477 -2.9483 0.2172 C.3 1 UNK -0.0501 36 C25 7.8997 0.7323 1.0894 C.3 1 UNK -0.0188 37 C26 8.5262 -1.4159 0.7628 C.3 1 UNK -0.0298 38 C27 5.4320 1.9660 0.8212 C.3 1 UNK -0.0457 39 C28 7.8166 2.0952 1.3764 C.3 1 UNK -0.0094 40 C29 -7.8160 -2.0632 2.0906 C.3 1 UNK -0.0528 41 C30 -7.1562 -3.6278 0.3720 C.3 1 UNK -0.0528 42 C31 6.5562 2.6946 1.2358 C.3 1 UNK -0.0474 43 C32 -8.0902 -3.1851 1.3086 C.3 1 UNK -0.0530 44 H -1.3444 0.5128 0.9464 H 1 UNK 0.2145 45 H1 -0.3381 -1.2023 -0.7833 H 1 UNK 0.1519 46 H2 4.2126 -3.3125 -1.5201 H 1 UNK 0.2037 47 H3 9.3439 -0.1847 2.0593 H 1 UNK 0.2016 48 H4 9.6648 0.1529 0.4543 H 1 UNK 0.2016 49 H5 -3.4859 2.7408 -1.5445 H 1 UNK 0.0572 50 H6 -2.3178 4.5448 -0.7127 H 1 UNK 0.0286 51 H7 -2.2725 3.9811 0.8867 H 1 UNK 0.0286 52 H8 -5.0730 -0.3220 -1.0493 H 1 UNK 0.0598 53 H9 -5.0432 3.6414 1.9176 H 1 UNK 0.0465 54 H10 -6.1529 3.8320 0.6267 H 1 UNK 0.0465 55 H11 -4.6305 5.1545 -0.6329 H 1 UNK 0.0281 56 H12 -4.1238 5.6089 0.9292 H 1 UNK 0.0281 57 H13 -4.1055 -0.6638 1.7712 H 1 UNK 0.0291 58 H14 -3.6426 -1.8003 0.5059 H 1 UNK 0.0291 59 H15 0.0152 1.0581 -3.5324 H 1 UNK 0.0279 60 H16 -1.7017 1.0711 -3.8570 H 1 UNK 0.0279 61 H17 -0.8190 -0.4366 -3.8835 H 1 UNK 0.0279 62 H18 1.5850 -1.3775 0.2692 H 1 UNK 0.0490 63 H19 5.2944 -1.3633 -1.5451 H 1 UNK 0.0901 64 H20 -6.5924 -2.3780 1.1467 H 1 UNK 0.0301 65 H21 1.9147 -2.6655 -1.6349 H 1 UNK 0.0825 66 H22 3.0146 -1.4614 -2.3286 H 1 UNK 0.0825 67 H23 6.6016 -3.0669 -0.5422 H 1 UNK 0.0328 68 H24 5.8183 -2.8422 1.0124 H 1 UNK 0.0328 69 H25 2.8955 0.8787 0.5675 H 1 UNK 0.0583 70 H26 4.6047 1.1128 0.6931 H 1 UNK 0.0352 71 H27 7.0942 -2.3384 0.1241 H 1 UNK 0.0359 72 H28 5.7546 0.0266 0.4222 H 1 UNK 0.0366 73 H29 3.0320 -2.8153 1.0602 H 1 UNK 0.0778 74 H30 4.2971 -3.9621 0.6897 H 1 UNK 0.0778 75 H31 2.7045 -4.1651 0.0001 H 1 UNK 0.0778 76 H32 -6.8498 -0.3747 1.6744 H 1 UNK 0.0268 77 H33 -6.1120 -1.5380 2.8713 H 1 UNK 0.0268 78 H34 -5.1671 -3.6545 0.4092 H 1 UNK 0.0268 79 H35 -6.0094 -2.5499 -0.7739 H 1 UNK 0.0268 80 H36 8.3542 1.6522 1.3927 H 1 UNK 0.0853 81 H37 8.7004 -2.0998 1.5670 H 1 UNK 0.0817 82 H38 9.0597 -1.7657 -0.0962 H 1 UNK 0.0817 83 H39 4.7011 2.0654 1.5963 H 1 UNK 0.0271 84 H40 5.2121 2.3924 -0.1352 H 1 UNK 0.0271 85 H41 8.4927 2.6056 0.7228 H 1 UNK 0.0320 86 H42 8.0517 2.1774 2.4170 H 1 UNK 0.0320 87 H43 -8.5952 -1.3553 1.8993 H 1 UNK 0.0265 88 H44 -7.7478 -2.4639 3.0804 H 1 UNK 0.0265 89 H45 -6.9122 -4.6366 0.6321 H 1 UNK 0.0265 90 H46 -7.6504 -3.4668 -0.5633 H 1 UNK 0.0265 91 H47 6.3111 3.1060 2.1927 H 1 UNK 0.0267 92 H48 6.7122 3.3583 0.4111 H 1 UNK 0.0267 93 H49 -8.9908 -2.9740 0.7707 H 1 UNK 0.0265 94 H50 -8.1188 -3.9815 2.0227 H 1 UNK 0.0265 @BOND 1 1 12 1 2 1 17 1 3 2 12 1 4 3 18 2 5 4 19 2 6 5 24 2 7 6 11 1 8 6 15 1 9 6 18 am 10 7 12 1 11 7 14 1 12 7 19 am 13 8 17 1 14 8 24 am 15 9 23 1 16 9 26 1 17 9 33 1 18 10 36 1 19 10 37 1 20 11 12 1 21 11 13 1 22 13 16 1 23 14 18 1 24 14 20 1 25 15 16 1 26 17 19 1 27 17 21 1 28 20 25 1 29 22 24 1 30 22 26 1 31 22 29 1 32 23 27 1 33 23 28 1 34 25 34 1 35 25 35 1 36 27 29 2 37 27 30 1 38 28 31 1 39 30 32 1 40 30 38 1 41 31 32 1 42 31 37 1 43 32 36 1 44 34 40 1 45 35 41 1 46 36 39 1 47 38 42 1 48 39 42 1 49 40 43 1 50 41 43 1 51 2 44 1 52 8 45 1 53 9 46 1 54 10 47 1 55 10 48 1 56 11 49 1 57 13 50 1 58 13 51 1 59 14 52 1 60 15 53 1 61 15 54 1 62 16 55 1 63 16 56 1 64 20 57 1 65 20 58 1 66 21 59 1 67 21 60 1 68 21 61 1 69 22 62 1 70 23 63 1 71 25 64 1 72 26 65 1 73 26 66 1 74 28 67 1 75 28 68 1 76 29 69 1 77 30 70 1 78 31 71 1 79 32 72 1 80 33 73 1 81 33 74 1 82 33 75 1 83 34 76 1 84 34 77 1 85 35 78 1 86 35 79 1 87 36 80 1 88 37 81 1 89 37 82 1 90 38 83 1 91 38 84 1 92 39 85 1 93 39 86 1 94 40 87 1 95 40 88 1 96 41 89 1 97 41 90 1 98 42 91 1 99 42 92 1 100 43 93 1 101 43 94 1