@MOLECULE FDBD00921 75 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5914 2.3835 1.7134 O.3 1 UNK -0.3915 2 C -0.6973 -1.3334 0.1435 C.3 1 UNK -0.0222 3 C1 -2.0622 -0.8813 -0.4306 C.3 1 UNK -0.0291 4 C2 0.2298 -0.8688 -1.0068 C.3 1 UNK -0.0139 5 C3 -1.7660 0.5038 -1.0504 C.3 1 UNK -0.0486 6 C4 -0.2453 0.5583 -1.2869 C.3 1 UNK -0.0457 7 C5 -0.5495 -2.8601 0.3032 C.3 1 UNK -0.0465 8 C6 -3.2325 -0.8576 0.5420 C.3 1 UNK -0.0224 9 C7 1.6692 -1.1982 -0.7170 C.2 1 UNK -0.0659 10 C8 -0.3925 -0.6371 1.4947 C.3 1 UNK -0.0587 11 C9 0.9142 -3.2675 0.5510 C.3 1 UNK -0.0488 12 C10 1.8926 -2.6775 -0.4777 C.3 1 UNK -0.0312 13 C11 -3.4837 -2.2500 1.1260 C.3 1 UNK -0.0587 14 C12 2.6703 -0.3084 -0.6744 C.2 1 UNK -0.0623 15 C13 -4.4781 -0.3552 -0.1471 C.2 1 UNK -0.0846 16 C14 4.0388 -0.6699 -0.4000 C.2 1 UNK -0.0622 17 C15 -5.1453 0.7475 0.2274 C.2 1 UNK -0.0846 18 C16 5.0410 0.2217 -0.3574 C.2 1 UNK -0.0643 19 C17 -6.3860 1.2586 -0.4720 C.3 1 UNK -0.0234 20 C18 6.4614 -0.1872 -0.0238 C.3 1 UNK -0.0223 21 C19 4.8052 1.6947 -0.5978 C.3 1 UNK -0.0051 22 C20 7.0120 0.6912 1.1122 C.3 1 UNK -0.0444 23 C21 -7.6043 1.2984 0.4940 C.3 1 UNK -0.0407 24 C22 5.3798 2.5502 0.5354 C.3 1 UNK 0.0589 25 C23 6.8320 2.1911 0.8560 C.3 1 UNK -0.0260 26 C24 -6.0639 2.6344 -1.0672 C.3 1 UNK -0.0587 27 C25 7.3571 -0.1444 -1.2654 C.3 1 UNK -0.0587 28 C26 -7.9277 -0.0829 1.0758 C.3 1 UNK -0.0621 29 C27 -8.8604 1.8458 -0.1997 C.3 1 UNK -0.0621 30 H 3.6682 2.6092 1.5192 H 1 UNK 0.2098 31 H1 -2.4158 -1.6014 -1.1386 H 1 UNK 0.0312 32 H2 0.1708 -1.3838 -1.9429 H 1 UNK 0.0351 33 H3 -2.0641 1.2813 -0.3784 H 1 UNK 0.0268 34 H4 -2.3058 0.6435 -1.9637 H 1 UNK 0.0268 35 H5 -0.0281 0.8393 -2.2962 H 1 UNK 0.0271 36 H6 0.2404 1.2812 -0.6653 H 1 UNK 0.0271 37 H7 -0.8959 -3.3373 -0.5897 H 1 UNK 0.0271 38 H8 -1.1284 -3.1645 1.1500 H 1 UNK 0.0271 39 H9 -2.9853 -0.1928 1.3432 H 1 UNK 0.0343 40 H10 -0.4957 0.4219 1.3815 H 1 UNK 0.0235 41 H11 0.6076 -0.8677 1.7972 H 1 UNK 0.0235 42 H12 -1.0791 -0.9849 2.2380 H 1 UNK 0.0235 43 H13 0.9812 -4.3346 0.5101 H 1 UNK 0.0268 44 H14 1.1922 -2.8823 1.5097 H 1 UNK 0.0268 45 H15 2.8912 -2.8193 -0.1206 H 1 UNK 0.0310 46 H16 1.7284 -3.1831 -1.4063 H 1 UNK 0.0310 47 H17 -3.7325 -2.9282 0.3367 H 1 UNK 0.0235 48 H18 -4.2930 -2.2032 1.8244 H 1 UNK 0.0235 49 H19 -2.6012 -2.5920 1.6251 H 1 UNK 0.0235 50 H20 2.4508 0.6852 -0.8466 H 1 UNK 0.0617 51 H21 -4.8374 -0.8906 -0.9528 H 1 UNK 0.0572 52 H22 4.2586 -1.6634 -0.2278 H 1 UNK 0.0617 53 H23 -4.7917 1.2774 1.0393 H 1 UNK 0.0572 54 H24 -6.6664 0.5936 -1.2620 H 1 UNK 0.0343 55 H25 6.4550 -1.2014 0.3172 H 1 UNK 0.0343 56 H26 3.7521 1.8711 -0.6663 H 1 UNK 0.0335 57 H27 5.2985 1.9685 -1.5069 H 1 UNK 0.0335 58 H28 8.0566 0.4881 1.2235 H 1 UNK 0.0272 59 H29 6.4597 0.4509 1.9966 H 1 UNK 0.0272 60 H30 -7.3220 1.9538 1.2913 H 1 UNK 0.0301 61 H31 5.3556 3.5678 0.2054 H 1 UNK 0.0596 62 H32 7.4485 2.4763 0.0292 H 1 UNK 0.0290 63 H33 7.1114 2.7133 1.7471 H 1 UNK 0.0290 64 H34 -5.7825 3.3054 -0.2827 H 1 UNK 0.0235 65 H35 -6.9274 3.0163 -1.5705 H 1 UNK 0.0235 66 H36 -5.2570 2.5416 -1.7638 H 1 UNK 0.0235 67 H37 7.3943 0.8557 -1.6441 H 1 UNK 0.0235 68 H38 6.9584 -0.7951 -2.0154 H 1 UNK 0.0235 69 H39 8.3443 -0.4638 -1.0042 H 1 UNK 0.0235 70 H40 -8.2112 -0.7455 0.2850 H 1 UNK 0.0233 71 H41 -8.7335 0.0041 1.7744 H 1 UNK 0.0233 72 H42 -7.0640 -0.4712 1.5740 H 1 UNK 0.0233 73 H43 -9.1421 1.1899 -0.9968 H 1 UNK 0.0233 74 H44 -8.6545 2.8188 -0.5943 H 1 UNK 0.0233 75 H45 -9.6597 1.9100 0.5087 H 1 UNK 0.0233 @BOND 1 1 24 1 2 2 3 1 3 2 4 1 4 2 7 1 5 2 10 1 6 3 5 1 7 3 8 1 8 4 6 1 9 4 9 1 10 5 6 1 11 7 11 1 12 8 13 1 13 8 15 1 14 9 12 1 15 9 14 2 16 11 12 1 17 14 16 1 18 15 17 2 19 16 18 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 23 1 24 19 26 1 25 20 22 1 26 20 27 1 27 21 24 1 28 22 25 1 29 23 28 1 30 23 29 1 31 24 25 1 32 1 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 10 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 13 49 1 52 14 50 1 53 15 51 1 54 16 52 1 55 17 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 22 58 1 61 22 59 1 62 23 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 26 66 1 69 27 67 1 70 27 68 1 71 27 69 1 72 28 70 1 73 28 71 1 74 28 72 1 75 29 73 1 76 29 74 1 77 29 75 1