@MOLECULE FDBD02016 85 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2401 1.6422 0.1582 C.3 1 UNK -0.0629 2 C1 -0.2277 0.1127 0.1952 C.3 1 UNK -0.0291 3 C2 -1.6660 -0.4089 0.2071 C.3 1 UNK 0.0643 4 C3 -1.6542 -1.9296 0.3728 C.3 1 UNK -0.0173 5 C4 -1.0404 -2.2908 1.7270 C.3 1 UNK -0.0601 6 C5 -3.0884 -2.4581 0.3045 C.3 1 UNK -0.0432 7 C6 -3.7319 -2.0118 -1.0088 C.3 1 UNK 0.0019 8 C7 -3.6674 -0.4841 -1.1147 C.3 1 UNK 0.1740 9 C8 -4.2464 -0.0585 -2.4638 C.3 1 UNK 0.0387 10 C9 -4.3253 1.4656 -2.5487 C.3 1 UNK 0.1103 11 C10 -5.1158 2.0090 -1.3610 C.3 1 UNK 0.0113 12 C11 -4.4935 1.5192 -0.0560 C.3 1 UNK 0.0687 13 C12 -5.3667 1.9708 1.1183 C.3 1 UNK -0.0079 14 C13 -5.0798 3.4045 1.4752 C.2 1 UNK -0.0826 15 C14 -6.0514 4.2848 1.4691 C.2 1 UNK -0.0759 16 C15 -7.4431 3.8567 1.0767 C.3 1 UNK -0.0438 17 C16 -5.7909 5.7144 1.8693 C.3 1 UNK -0.0260 18 C17 -6.2430 6.6487 0.7407 C.3 1 UNK -0.0218 19 C18 -5.7616 8.0721 1.0289 C.3 1 UNK -0.0587 20 C19 -5.6495 6.1644 -0.5527 C.2 1 UNK -0.0809 21 C20 -6.2849 6.3186 -1.7098 C.2 1 UNK -0.0653 22 C21 -5.6441 5.7787 -2.9177 C.2 1 UNK -0.0578 23 C22 -6.2633 5.7313 -4.0854 C.2 1 UNK -0.0091 24 C23 -7.6484 6.1985 -4.4634 C.3 1 UNK 0.0728 25 O -7.8779 5.8386 -5.8365 O.3 1 UNK -0.3627 26 C24 -6.5972 5.7035 -6.4570 C.3 1 UNK 0.1376 27 C25 -6.6173 4.8433 -7.6731 C.2 1 UNK 0.1143 28 N -7.2240 5.2671 -8.7363 N.2 1 UNK -0.0891 29 O1 -7.1630 4.5141 -9.9339 O.2 1 UNK -0.4089 30 C26 -5.9682 3.5291 -7.6968 C.2 1 UNK -0.0264 31 C27 -5.5749 2.9571 -6.5639 C.2 1 UNK -0.0625 32 C28 -5.8316 3.6276 -5.2521 C.3 1 UNK 0.1105 33 C29 -4.9088 3.1004 -4.1909 C.2 1 UNK 0.3175 34 O2 -4.0643 3.8205 -3.7133 O.2 1 UNK -0.2501 35 O3 -5.0186 1.8324 -3.7735 O.3 1 UNK -0.4606 36 C30 -5.6751 5.1403 -5.3689 C.3 1 UNK 0.1373 37 O4 -4.3185 5.5302 -5.5548 O.3 1 UNK -0.3801 38 C31 -5.7468 2.8243 -9.0104 C.3 1 UNK -0.0381 39 O5 -4.4282 0.0936 -0.0568 O.3 1 UNK -0.3448 40 O6 -2.3069 -0.0627 -1.0217 O.3 1 UNK -0.3450 41 H 0.7658 2.0069 0.1499 H 1 UNK 0.0231 42 H1 -0.7478 2.0158 1.0228 H 1 UNK 0.0231 43 H2 -0.7469 1.9735 -0.7240 H 1 UNK 0.0231 44 H3 0.2791 -0.2186 1.0774 H 1 UNK 0.0288 45 H4 0.2800 -0.2609 -0.6694 H 1 UNK 0.0288 46 H5 -2.2014 0.0318 1.0220 H 1 UNK 0.0599 47 H6 -1.0728 -2.3706 -0.4097 H 1 UNK 0.0323 48 H7 -1.6209 -1.8504 2.5106 H 1 UNK 0.0233 49 H8 -0.0378 -1.9202 1.7744 H 1 UNK 0.0233 50 H9 -1.0333 -3.3545 1.8431 H 1 UNK 0.0233 51 H10 -3.6513 -2.0704 1.1277 H 1 UNK 0.0270 52 H11 -3.0782 -3.5270 0.3525 H 1 UNK 0.0270 53 H12 -4.7538 -2.3283 -1.0311 H 1 UNK 0.0317 54 H13 -3.2055 -2.4494 -1.8312 H 1 UNK 0.0317 55 H14 -5.2283 -0.4696 -2.5723 H 1 UNK 0.0353 56 H15 -3.6105 -0.4187 -3.2453 H 1 UNK 0.0353 57 H16 -3.3362 1.8737 -2.5397 H 1 UNK 0.0736 58 H17 -6.1279 1.6671 -1.4219 H 1 UNK 0.0326 59 H18 -5.0939 3.0786 -1.3825 H 1 UNK 0.0326 60 H19 -3.5077 1.9245 0.0378 H 1 UNK 0.0601 61 H20 -5.1632 1.3505 1.9661 H 1 UNK 0.0332 62 H21 -6.3949 1.8865 0.8343 H 1 UNK 0.0332 63 H22 -4.1210 3.6939 1.7240 H 1 UNK 0.0572 64 H23 -7.4388 2.8166 0.8257 H 1 UNK 0.0274 65 H24 -7.7663 4.4264 0.2306 H 1 UNK 0.0274 66 H25 -8.1117 4.0234 1.8953 H 1 UNK 0.0274 67 H26 -4.7447 5.8503 2.0479 H 1 UNK 0.0315 68 H27 -6.3362 5.9412 2.7616 H 1 UNK 0.0315 69 H28 -7.3108 6.6500 0.6727 H 1 UNK 0.0343 70 H29 -4.6939 8.0803 1.0986 H 1 UNK 0.0235 71 H30 -6.1820 8.4106 1.9528 H 1 UNK 0.0235 72 H31 -6.0723 8.7209 0.2368 H 1 UNK 0.0235 73 H32 -4.7272 5.7014 -0.5419 H 1 UNK 0.0575 74 H33 -7.1962 6.8005 -1.7586 H 1 UNK 0.0615 75 H34 -4.6771 5.4242 -2.8522 H 1 UNK 0.0619 76 H35 -7.7174 7.2602 -4.3496 H 1 UNK 0.0608 77 H36 -8.3809 5.7415 -3.8313 H 1 UNK 0.0608 78 H37 -6.2544 6.6494 -6.8212 H 1 UNK 0.0696 79 H38 -7.6018 4.8207 -10.7029 H 1 UNK 0.3278 80 H39 -5.0903 2.0463 -6.5893 H 1 UNK 0.0584 81 H40 -6.8407 3.4092 -4.9714 H 1 UNK 0.0490 82 H41 -4.2663 6.4963 -5.6237 H 1 UNK 0.2108 83 H42 -6.1240 3.4297 -9.8080 H 1 UNK 0.0278 84 H43 -6.2596 1.8852 -9.0022 H 1 UNK 0.0278 85 H44 -4.6996 2.6577 -9.1537 H 1 UNK 0.0278 @BOND 1 1 2 1 2 2 3 1 3 3 40 1 4 3 4 1 5 4 5 1 6 4 6 1 7 6 7 1 8 7 8 1 9 8 39 1 10 8 9 1 11 8 40 1 12 9 10 1 13 10 35 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 39 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 36 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 36 1 33 26 27 1 34 27 28 2 35 27 30 1 36 28 29 1 37 30 31 2 38 30 38 1 39 31 32 1 40 32 33 1 41 32 36 1 42 33 34 2 43 33 35 1 44 36 37 1 45 1 41 1 46 1 42 1 47 1 43 1 48 2 44 1 49 2 45 1 50 3 46 1 51 4 47 1 52 5 48 1 53 5 49 1 54 5 50 1 55 6 51 1 56 6 52 1 57 7 53 1 58 7 54 1 59 9 55 1 60 9 56 1 61 10 57 1 62 11 58 1 63 11 59 1 64 12 60 1 65 13 61 1 66 13 62 1 67 14 63 1 68 16 64 1 69 16 65 1 70 16 66 1 71 17 67 1 72 17 68 1 73 18 69 1 74 19 70 1 75 19 71 1 76 19 72 1 77 20 73 1 78 21 74 1 79 22 75 1 80 24 76 1 81 24 77 1 82 26 78 1 83 29 79 1 84 31 80 1 85 32 81 1 86 37 82 1 87 38 83 1 88 38 84 1 89 38 85 1