@MOLECULE FDBD02015 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1751 1.7042 0.1427 C.3 1 UNK -0.0629 2 C1 0.2575 0.1774 0.1970 C.3 1 UNK -0.0291 3 C2 0.9747 -0.3393 -1.0518 C.3 1 UNK 0.0643 4 C3 0.9452 -1.8691 -1.0596 C.3 1 UNK -0.0173 5 C4 -0.5038 -2.3499 -1.1604 C.3 1 UNK -0.0601 6 C5 1.7385 -2.3930 -2.2564 C.3 1 UNK -0.0432 7 C6 3.1601 -1.8281 -2.2152 C.3 1 UNK 0.0019 8 C7 3.0987 -0.2962 -2.1742 C.3 1 UNK 0.1740 9 C8 4.5217 0.2478 -2.0613 C.3 1 UNK 0.0387 10 C9 4.5147 1.7735 -2.1546 C.3 1 UNK 0.1103 11 C10 3.8144 2.2086 -3.4410 C.3 1 UNK 0.0113 12 C11 2.4124 1.6012 -3.4952 C.3 1 UNK 0.0687 13 C12 1.7733 1.9556 -4.8405 C.3 1 UNK -0.0079 14 C13 1.2009 3.3478 -4.8099 C.2 1 UNK -0.0826 15 C14 1.5991 4.2366 -5.6885 C.2 1 UNK -0.0759 16 C15 2.6478 3.8491 -6.7020 C.3 1 UNK -0.0438 17 C16 1.0102 5.6224 -5.7107 C.3 1 UNK -0.0260 18 C17 2.1306 6.6587 -5.5598 C.3 1 UNK -0.0218 19 C18 1.5322 8.0109 -5.1668 C.3 1 UNK -0.0587 20 C19 3.0712 6.1882 -4.4838 C.2 1 UNK -0.0809 21 C20 4.3434 6.5680 -4.4457 C.2 1 UNK -0.0653 22 C21 5.1810 6.0283 -3.3651 C.2 1 UNK -0.0578 23 C22 6.4832 6.2535 -3.2920 C.2 1 UNK -0.0094 24 C23 7.3743 7.0715 -4.1863 C.3 1 UNK 0.0724 25 O 8.6961 7.0784 -3.6512 O.3 1 UNK -0.3661 26 C24 8.7638 6.3033 -2.4531 C.3 1 UNK 0.1222 27 C25 9.8520 5.2414 -2.5793 C.3 1 UNK 0.1052 28 C26 9.6769 4.1645 -1.5365 C.2 1 UNK -0.0450 29 C27 8.4768 3.6114 -1.4348 C.2 1 UNK -0.0658 30 C28 7.4381 4.1612 -2.3881 C.3 1 UNK 0.1099 31 C29 6.0842 3.5701 -2.1103 C.2 1 UNK 0.3175 32 O1 5.1635 4.2943 -1.8138 O.2 1 UNK -0.2501 33 O2 5.8907 2.2477 -2.1881 O.3 1 UNK -0.4606 34 C30 7.3927 5.6798 -2.2195 C.3 1 UNK 0.1344 35 O3 6.9010 6.0219 -0.9268 O.3 1 UNK -0.3804 36 C31 10.8176 3.7362 -0.6495 C.3 1 UNK -0.0413 37 O4 9.7839 4.6512 -3.8790 O.3 1 UNK -0.3848 38 O5 2.4997 0.1819 -3.3781 O.3 1 UNK -0.3448 39 O6 2.3293 0.1150 -1.0444 O.3 1 UNK -0.3450 40 H -0.3265 2.0656 1.0160 H 1 UNK 0.0231 41 H1 -0.3688 2.0012 -0.7296 H 1 UNK 0.0231 42 H2 1.1629 2.1135 0.1037 H 1 UNK 0.0231 43 H3 -0.7303 -0.2319 0.2360 H 1 UNK 0.0288 44 H4 0.8014 -0.1197 1.0693 H 1 UNK 0.0288 45 H5 0.4816 0.0296 -1.9268 H 1 UNK 0.0599 46 H6 1.3833 -2.2365 -0.1552 H 1 UNK 0.0323 47 H7 -0.9397 -1.9813 -2.0654 H 1 UNK 0.0233 48 H8 -1.0598 -1.9849 -0.3222 H 1 UNK 0.0233 49 H9 -0.5252 -3.4197 -1.1641 H 1 UNK 0.0233 50 H10 1.2596 -2.0869 -3.1629 H 1 UNK 0.0270 51 H11 1.7788 -3.4615 -2.2165 H 1 UNK 0.0270 52 H12 3.6939 -2.1407 -3.0883 H 1 UNK 0.0317 53 H13 3.6629 -2.1891 -1.3424 H 1 UNK 0.0317 54 H14 5.1165 -0.1518 -2.8559 H 1 UNK 0.0353 55 H15 4.9312 -0.0415 -1.1160 H 1 UNK 0.0353 56 H16 3.9986 2.1806 -1.3103 H 1 UNK 0.0736 57 H17 4.3802 1.8732 -4.2849 H 1 UNK 0.0326 58 H18 3.7392 3.2758 -3.4600 H 1 UNK 0.0326 59 H19 1.8206 1.9875 -2.6918 H 1 UNK 0.0601 60 H20 0.9893 1.2585 -5.0510 H 1 UNK 0.0332 61 H21 2.5255 1.9105 -5.6002 H 1 UNK 0.0332 62 H22 0.4970 3.6022 -4.0994 H 1 UNK 0.0572 63 H23 2.9478 2.8357 -6.5351 H 1 UNK 0.0274 64 H24 3.4962 4.4934 -6.6016 H 1 UNK 0.0274 65 H25 2.2430 3.9435 -7.6880 H 1 UNK 0.0274 66 H26 0.3163 5.7277 -4.9030 H 1 UNK 0.0315 67 H27 0.5036 5.7789 -6.6401 H 1 UNK 0.0315 68 H28 2.6565 6.7695 -6.4850 H 1 UNK 0.0343 69 H29 1.0034 7.9117 -4.2419 H 1 UNK 0.0235 70 H30 0.8574 8.3377 -5.9302 H 1 UNK 0.0235 71 H31 2.3173 8.7290 -5.0535 H 1 UNK 0.0235 72 H32 2.7171 5.5511 -3.7532 H 1 UNK 0.0575 73 H33 4.7294 7.2177 -5.1485 H 1 UNK 0.0615 74 H34 4.7361 5.4509 -2.6345 H 1 UNK 0.0619 75 H35 7.0045 8.0742 -4.2397 H 1 UNK 0.0608 76 H36 7.3861 6.6465 -5.1682 H 1 UNK 0.0608 77 H37 9.0189 6.9173 -1.6147 H 1 UNK 0.0658 78 H38 10.8033 5.7085 -2.4320 H 1 UNK 0.0667 79 H39 8.2666 2.8624 -0.7567 H 1 UNK 0.0581 80 H40 7.7030 3.9040 -3.3924 H 1 UNK 0.0489 81 H41 6.8779 6.9872 -0.8347 H 1 UNK 0.2108 82 H42 11.6914 4.3036 -0.8933 H 1 UNK 0.0275 83 H43 11.0148 2.6953 -0.7997 H 1 UNK 0.0275 84 H44 10.5564 3.9057 0.3742 H 1 UNK 0.0275 85 H45 8.9174 4.2320 -3.9988 H 1 UNK 0.2103 @BOND 1 1 2 1 2 2 3 1 3 3 39 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 38 1 10 8 9 1 11 8 39 1 12 9 10 1 13 10 33 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 38 1 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 1 23 18 19 1 24 18 20 1 25 20 21 2 26 21 22 1 27 22 23 2 28 23 34 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 34 1 33 26 27 1 34 27 28 1 35 27 37 1 36 28 29 2 37 28 36 1 38 29 30 1 39 30 31 1 40 30 34 1 41 31 32 2 42 31 33 1 43 34 35 1 44 1 40 1 45 1 41 1 46 1 42 1 47 2 43 1 48 2 44 1 49 3 45 1 50 4 46 1 51 5 47 1 52 5 48 1 53 5 49 1 54 6 50 1 55 6 51 1 56 7 52 1 57 7 53 1 58 9 54 1 59 9 55 1 60 10 56 1 61 11 57 1 62 11 58 1 63 12 59 1 64 13 60 1 65 13 61 1 66 14 62 1 67 16 63 1 68 16 64 1 69 16 65 1 70 17 66 1 71 17 67 1 72 18 68 1 73 19 69 1 74 19 70 1 75 19 71 1 76 20 72 1 77 21 73 1 78 22 74 1 79 24 75 1 80 24 76 1 81 26 77 1 82 27 78 1 83 29 79 1 84 30 80 1 85 35 81 1 86 36 82 1 87 36 83 1 88 36 84 1 89 37 85 1