@MOLECULE FDBD00785 65 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0749 2.9278 0.6030 O.3 1 UNK -0.3908 2 O1 0.6707 4.2098 -0.4119 O.2 1 UNK -0.2970 3 O2 3.3802 -3.1984 2.2194 O.3 1 UNK -0.3885 4 O3 -8.0176 -0.2665 -0.3460 O.3 1 UNK -0.4679 5 O4 -6.8309 -0.7696 1.5669 O.2 1 UNK -0.2509 6 C 1.6545 1.9922 -0.3245 C.3 1 UNK 0.0262 7 C1 3.0305 1.6704 0.2783 C.3 1 UNK 0.0130 8 C2 3.9263 2.8117 -0.2217 C.3 1 UNK 0.0688 9 C3 3.0557 4.0608 -0.1056 C.3 1 UNK 0.0327 10 C4 0.4984 1.4023 0.4638 C.3 1 UNK -0.0429 11 C5 1.6666 3.5070 -0.2916 C.2 1 UNK 0.1395 12 C6 3.5316 0.3194 -0.1207 C.2 1 UNK -0.0816 13 C7 -0.8120 1.4778 -0.3201 C.3 1 UNK -0.0524 14 C8 -1.9671 0.8517 0.4632 C.3 1 UNK -0.0530 15 C9 3.8482 -0.6473 0.7531 C.2 1 UNK -0.0849 16 C10 3.4589 -3.1872 0.7908 C.3 1 UNK 0.0667 17 C11 4.3591 -2.0050 0.3503 C.3 1 UNK -0.0060 18 C12 -3.2710 0.8980 -0.3362 C.3 1 UNK -0.0526 19 C13 2.0346 -2.9648 0.2236 C.3 1 UNK -0.0240 20 C14 4.0377 -4.5356 0.3488 C.3 1 UNK -0.0358 21 C15 -4.4192 0.2407 0.4361 C.3 1 UNK -0.0430 22 C16 1.9544 -2.8904 -1.3071 C.3 1 UNK -0.0507 23 C17 0.5281 -2.5849 -1.7698 C.3 1 UNK -0.0558 24 C18 -5.7302 0.2466 -0.3498 C.3 1 UNK 0.0449 25 C19 0.4447 -2.4767 -3.2841 C.3 1 UNK -0.0653 26 C20 -6.8920 -0.3353 0.4249 C.2 1 UNK 0.3068 27 C21 -9.2154 -0.7545 0.2671 C.3 1 UNK 0.0817 28 H 5.6163 2.1275 0.5178 H 1 UNK 0.2098 29 H1 3.0160 -2.3546 2.5298 H 1 UNK 0.2102 30 H2 1.5061 1.5731 -1.2978 H 1 UNK 0.0384 31 H3 3.0053 1.6166 1.3467 H 1 UNK 0.0375 32 H4 4.2761 2.6531 -1.2204 H 1 UNK 0.0603 33 H5 3.2945 4.7712 -0.8693 H 1 UNK 0.0367 34 H6 3.1855 4.5876 0.8167 H 1 UNK 0.0367 35 H7 0.3880 1.9464 1.3785 H 1 UNK 0.0272 36 H8 0.7150 0.3723 0.6565 H 1 UNK 0.0272 37 H9 3.6402 0.1192 -1.1273 H 1 UNK 0.0573 38 H10 -0.6947 0.9541 -1.2458 H 1 UNK 0.0265 39 H11 -1.0420 2.5083 -0.4937 H 1 UNK 0.0265 40 H12 -2.1000 1.3902 1.3782 H 1 UNK 0.0265 41 H13 -1.7268 -0.1726 0.6581 H 1 UNK 0.0265 42 H14 3.7351 -0.4492 1.7596 H 1 UNK 0.0570 43 H15 5.3266 -2.1410 0.7867 H 1 UNK 0.0335 44 H16 4.3770 -2.0183 -0.7195 H 1 UNK 0.0335 45 H17 -3.1313 0.3796 -1.2617 H 1 UNK 0.0265 46 H18 -3.5241 1.9227 -0.5116 H 1 UNK 0.0265 47 H19 1.6579 -2.0457 0.6215 H 1 UNK 0.0293 48 H20 1.4588 -3.8187 0.5137 H 1 UNK 0.0293 49 H21 5.0191 -4.6539 0.7583 H 1 UNK 0.0257 50 H22 4.0906 -4.5681 -0.7194 H 1 UNK 0.0257 51 H23 3.4075 -5.3263 0.6989 H 1 UNK 0.0257 52 H24 -4.5658 0.7732 1.3525 H 1 UNK 0.0270 53 H25 -4.1504 -0.7797 0.6135 H 1 UNK 0.0270 54 H26 2.2620 -3.8287 -1.7192 H 1 UNK 0.0266 55 H27 2.5967 -2.1034 -1.6432 H 1 UNK 0.0266 56 H28 0.2132 -1.6583 -1.3371 H 1 UNK 0.0263 57 H29 -0.1060 -3.3872 -1.4551 H 1 UNK 0.0263 58 H30 -5.5944 -0.3282 -1.2420 H 1 UNK 0.0377 59 H31 -5.9691 1.2678 -0.5620 H 1 UNK 0.0377 60 H32 1.0731 -1.6784 -3.6198 H 1 UNK 0.0230 61 H33 -0.5667 -2.2799 -3.5724 H 1 UNK 0.0230 62 H34 0.7691 -3.3957 -3.7257 H 1 UNK 0.0230 63 H35 -10.0321 -0.6557 -0.4171 H 1 UNK 0.0661 64 H36 -9.4201 -0.1875 1.1511 H 1 UNK 0.0661 65 H37 -9.0894 -1.7851 0.5256 H 1 UNK 0.0661 @BOND 1 1 8 1 2 2 11 2 3 3 16 1 4 4 26 1 5 4 27 1 6 5 26 2 7 6 7 1 8 6 10 1 9 6 11 1 10 7 8 1 11 7 12 1 12 8 9 1 13 9 11 1 14 10 13 1 15 12 15 2 16 13 14 1 17 14 18 1 18 15 17 1 19 16 17 1 20 16 19 1 21 16 20 1 22 18 21 1 23 19 22 1 24 21 24 1 25 22 23 1 26 23 25 1 27 24 26 1 28 1 28 1 29 3 29 1 30 6 30 1 31 7 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1 52 21 52 1 53 21 53 1 54 22 54 1 55 22 55 1 56 23 56 1 57 23 57 1 58 24 58 1 59 24 59 1 60 25 60 1 61 25 61 1 62 25 62 1 63 27 63 1 64 27 64 1 65 27 65 1