@MOLECULE FDBD01400 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9694 -2.7364 1.7145 S.O2 1 UNK 0.0584 2 O 3.0089 -1.8057 2.8263 O.2 1 UNK -0.1530 3 O1 3.1303 -4.1588 1.9475 O.2 1 UNK -0.1530 4 O2 -2.1966 -2.0410 -1.0923 O.3 1 UNK -0.4911 5 O3 -0.2943 3.5378 0.7874 O.2 1 UNK -0.2602 6 N 6.7523 1.5072 -1.3329 N.4 1 UNK 0.2353 7 N1 4.0814 -2.2435 0.5267 N.3 1 UNK -0.1898 8 N2 -2.5691 0.1785 0.3284 N.ar 1 UNK -0.1820 9 N3 -3.2965 3.5371 0.6298 N.ar 1 UNK -0.0998 10 N4 -4.5812 3.1307 0.5257 N.ar 1 UNK -0.1602 11 N5 -0.4137 1.2454 0.5483 N.ar 1 UNK -0.2631 12 C 5.4096 1.0128 -0.9979 C.3 1 UNK -0.0197 13 C1 4.9279 2.0273 0.0412 C.3 1 UNK -0.0048 14 C2 5.7117 3.3028 -0.2482 C.3 1 UNK -0.0074 15 C3 6.6059 2.9617 -1.4287 C.3 1 UNK -0.0317 16 C4 5.4080 -0.4068 -0.4449 C.3 1 UNK 0.0045 17 C5 4.0214 -0.8689 -0.0158 C.3 1 UNK 0.0225 18 C6 7.2849 0.9415 -2.5666 C.3 1 UNK -0.0428 19 C7 1.4265 -2.5223 0.8789 C.ar 1 UNK 0.1063 20 C8 0.7525 -1.3038 0.9591 C.ar 1 UNK -0.0167 21 C9 -0.4649 -1.1353 0.2993 C.ar 1 UNK 0.1086 22 C10 0.8829 -3.5728 0.1390 C.ar 1 UNK -0.0319 23 C11 -3.1514 1.3836 0.4193 C.ar 1 UNK 0.3117 24 C12 -1.1724 0.1822 0.3984 C.ar 1 UNK 0.2957 25 C13 -1.0083 -2.1856 -0.4405 C.ar 1 UNK 0.1357 26 C14 -4.4827 1.8006 0.3971 C.ar 1 UNK 0.1516 27 C15 -2.3978 2.5134 0.5718 C.ar 1 UNK 0.3685 28 C16 -0.3347 -3.4045 -0.5206 C.ar 1 UNK -0.0172 29 C17 -5.6991 0.9839 0.2568 C.3 1 UNK -0.0009 30 C18 -0.9630 2.5204 0.6483 C.ar 1 UNK 0.3341 31 C19 -6.1345 0.7874 -1.2088 C.3 1 UNK -0.0502 32 C20 -3.0135 4.9442 0.7874 C.3 1 UNK 0.1649 33 C21 -2.9951 -3.2118 -1.2503 C.3 1 UNK 0.0894 34 C22 -7.3701 -0.0895 -1.3348 C.3 1 UNK -0.0649 35 C23 -4.4599 -2.8051 -1.2983 C.3 1 UNK -0.0215 36 C24 -5.3750 -4.0067 -1.4510 C.3 1 UNK -0.0622 37 H 7.4273 1.2277 -0.6211 H 1 UNK 0.2033 38 H1 3.9682 -2.8776 -0.2642 H 1 UNK 0.1480 39 H2 -3.0887 -0.6506 0.2200 H 1 UNK 0.4553 40 H3 -5.3969 3.6818 0.5408 H 1 UNK 0.2364 41 H4 0.5639 1.1374 0.5907 H 1 UNK 0.1748 42 H5 4.7777 0.9412 -1.8584 H 1 UNK 0.0851 43 H6 5.1344 1.6769 1.0309 H 1 UNK 0.0322 44 H7 3.8714 2.1865 -0.0167 H 1 UNK 0.0322 45 H8 6.3007 3.5819 0.6004 H 1 UNK 0.0319 46 H9 5.0663 4.1292 -0.4610 H 1 UNK 0.0319 47 H10 6.1435 3.2402 -2.3526 H 1 UNK 0.0814 48 H11 7.5425 3.4787 -1.4071 H 1 UNK 0.0814 49 H12 6.0591 -0.4445 0.4033 H 1 UNK 0.0333 50 H13 5.7384 -1.0585 -1.2266 H 1 UNK 0.0333 51 H14 3.6472 -0.2083 0.7381 H 1 UNK 0.0443 52 H15 3.3734 -0.8596 -0.8672 H 1 UNK 0.0443 53 H16 6.6350 1.1858 -3.3807 H 1 UNK 0.0778 54 H17 7.3527 -0.1221 -2.4711 H 1 UNK 0.0778 55 H18 8.2579 1.3456 -2.7534 H 1 UNK 0.0778 56 H19 1.1545 -0.5269 1.5066 H 1 UNK 0.0647 57 H20 1.3816 -4.4744 0.0797 H 1 UNK 0.0638 58 H21 -0.7370 -4.1816 -1.0677 H 1 UNK 0.0655 59 H22 -6.4947 1.4655 0.7860 H 1 UNK 0.0331 60 H23 -5.4789 0.0155 0.6551 H 1 UNK 0.0331 61 H24 -5.3315 0.3287 -1.7471 H 1 UNK 0.0266 62 H25 -6.3760 1.7500 -1.6088 H 1 UNK 0.0266 63 H26 -3.9315 5.4938 0.7962 H 1 UNK 0.1016 64 H27 -2.4051 5.2790 -0.0266 H 1 UNK 0.1016 65 H28 -2.4942 5.1025 1.7094 H 1 UNK 0.1016 66 H29 -2.8323 -3.8720 -0.4241 H 1 UNK 0.0696 67 H30 -2.7279 -3.7137 -2.1567 H 1 UNK 0.0696 68 H31 -7.1589 -1.0620 -0.9417 H 1 UNK 0.0230 69 H32 -7.6444 -0.1733 -2.3657 H 1 UNK 0.0230 70 H33 -8.1767 0.3497 -0.7857 H 1 UNK 0.0230 71 H34 -4.6097 -2.1481 -2.1295 H 1 UNK 0.0295 72 H35 -4.7002 -2.3197 -0.3755 H 1 UNK 0.0295 73 H36 -5.1530 -4.5097 -2.3690 H 1 UNK 0.0231 74 H37 -6.3939 -3.6801 -1.4606 H 1 UNK 0.0231 75 H38 -5.2230 -4.6772 -0.6311 H 1 UNK 0.0231 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 19 1 5 4 25 1 6 4 33 1 7 5 30 2 8 6 12 1 9 6 15 1 10 6 18 1 11 7 17 1 12 8 23 ar 13 8 24 ar 14 9 10 ar 15 9 27 ar 16 9 32 1 17 10 26 ar 18 11 24 ar 19 11 30 ar 20 12 13 1 21 12 16 1 22 13 14 1 23 14 15 1 24 16 17 1 25 19 20 ar 26 19 22 ar 27 20 21 ar 28 21 24 1 29 21 25 ar 30 22 28 ar 31 23 26 ar 32 23 27 ar 33 25 28 ar 34 26 29 1 35 27 30 ar 36 29 31 1 37 31 34 1 38 33 35 1 39 35 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 18 55 1 59 20 56 1 60 22 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1