@MOLECULE FDBD02323 83 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.5854 1.3083 -0.8831 C.3 1 UNK -0.0588 2 C1 0.5292 -0.2033 -0.6993 C.3 1 UNK -0.0191 3 C2 -0.8905 -0.6842 -1.0358 C.3 1 UNK -0.0435 4 C3 -1.8882 -0.0771 -0.0537 C.3 1 UNK -0.0145 5 C4 -1.5849 -0.5529 1.3611 C.3 1 UNK 0.1118 6 C5 -0.1549 -0.2162 1.7845 C.3 1 UNK 0.0424 7 C6 -0.0640 1.2550 2.1878 C.3 1 UNK -0.0528 8 C7 0.1273 -1.0519 3.0586 C.3 1 UNK 0.1015 9 O -0.8231 -0.6901 4.0951 O.3 1 UNK -0.4638 10 C8 -0.7141 -1.3277 5.2712 C.2 1 UNK 0.3102 11 O1 0.1468 -2.1606 5.4295 O.2 1 UNK -0.2505 12 C9 -1.6656 -1.0047 6.3944 C.3 1 UNK 0.0565 13 C10 -2.6756 -2.0814 6.7963 C.3 1 UNK -0.0394 14 C11 -1.4898 -1.7656 7.7100 C.3 1 UNK -0.0394 15 C12 0.8606 -0.6057 0.7367 C.3 1 UNK -0.0208 16 C13 2.2759 -0.1379 1.0743 C.3 1 UNK -0.0190 17 C14 3.2604 -0.9206 0.2000 C.3 1 UNK 0.0952 18 C15 2.9772 -0.6995 -1.2887 C.3 1 UNK 0.1394 19 C16 3.5124 0.6569 -1.7354 C.3 1 UNK -0.0221 20 C17 1.5103 -0.9318 -1.6131 C.3 1 UNK 0.0372 21 C18 1.2177 -0.7593 -3.0939 C.3 1 UNK 0.0975 22 C19 2.3094 -1.4142 -3.9080 C.ar 1 UNK 0.0980 23 C20 3.4815 -1.8445 -3.3215 C.ar 1 UNK 0.1427 24 C21 4.4620 -2.4360 -4.1468 C.ar 1 UNK 0.0769 25 C22 4.2273 -2.5651 -5.4789 C.ar 1 UNK 0.2758 26 C23 5.2651 -3.1777 -6.3326 C.ar 1 UNK 0.0885 27 C24 5.0601 -3.3217 -7.7108 C.ar 1 UNK -0.0430 28 C25 6.0638 -3.9015 -8.4658 C.ar 1 UNK -0.0427 29 C26 7.2269 -4.3168 -7.8419 C.ar 1 UNK 0.0276 30 N 7.3926 -4.1690 -6.5415 N.ar 1 UNK -0.2624 31 C27 6.4695 -3.6180 -5.7808 C.ar 1 UNK 0.0434 32 O2 3.0821 -2.1544 -6.0424 O.2 1 UNK -0.5605 33 C28 2.1332 -1.5860 -5.2851 C.ar 1 UNK 0.1829 34 O3 1.0962 -1.2151 -5.8097 O.co2 1 UNK -0.7555 35 O4 3.7197 -1.7203 -1.9996 O.2 1 UNK -0.4821 36 O5 1.1052 0.6004 -3.4982 O.3 1 UNK -0.3864 37 O6 4.5923 -0.4905 0.4944 O.3 1 UNK -0.3878 38 O7 -2.5153 0.0703 2.2905 O.3 1 UNK -0.4605 39 C29 -3.6623 -0.5829 2.5345 C.2 1 UNK 0.3105 40 O8 -3.8833 -1.6393 1.9913 O.2 1 UNK -0.2505 41 C30 -4.6744 0.0014 3.4860 C.3 1 UNK 0.0565 42 C31 -5.9964 0.4956 2.8952 C.3 1 UNK -0.0394 43 C32 -5.9617 -0.7911 3.7222 C.3 1 UNK -0.0394 44 H 1.5695 1.6593 -0.6522 H 1 UNK 0.0235 45 H1 -0.1219 1.7737 -0.2289 H 1 UNK 0.0235 46 H2 0.3481 1.5533 -1.8973 H 1 UNK 0.0235 47 H3 -0.9295 -1.7513 -0.9677 H 1 UNK 0.0272 48 H4 -1.1414 -0.3769 -2.0296 H 1 UNK 0.0272 49 H5 -2.8788 -0.3784 -0.3238 H 1 UNK 0.0301 50 H6 -1.8099 0.9894 -0.0890 H 1 UNK 0.0301 51 H7 -1.6922 -1.6174 1.3758 H 1 UNK 0.0740 52 H8 -0.8054 1.4680 2.9293 H 1 UNK 0.0237 53 H9 -0.2310 1.8712 1.3291 H 1 UNK 0.0237 54 H10 0.9080 1.4559 2.5874 H 1 UNK 0.0237 55 H11 1.1214 -0.8546 3.4016 H 1 UNK 0.0704 56 H12 0.0284 -2.0928 2.8316 H 1 UNK 0.0704 57 H13 -1.7284 0.0274 6.1193 H 1 UNK 0.0413 58 H14 -2.7088 -3.0091 6.2642 H 1 UNK 0.0273 59 H15 -3.7380 -2.1140 6.9194 H 1 UNK 0.0273 60 H16 -1.6511 -1.2663 8.6425 H 1 UNK 0.0273 61 H17 -0.7024 -2.3388 8.1531 H 1 UNK 0.0273 62 H18 0.8132 -1.6742 0.7694 H 1 UNK 0.0314 63 H19 2.4820 -0.3241 2.1076 H 1 UNK 0.0294 64 H20 2.3719 0.9117 0.8900 H 1 UNK 0.0294 65 H21 3.1475 -1.9631 0.4131 H 1 UNK 0.0633 66 H22 4.5458 0.7376 -1.4700 H 1 UNK 0.0269 67 H23 2.9585 1.4352 -1.2533 H 1 UNK 0.0269 68 H24 3.4083 0.7496 -2.7963 H 1 UNK 0.0269 69 H25 1.3310 -1.9624 -1.3880 H 1 UNK 0.0374 70 H26 0.2689 -1.2230 -3.2662 H 1 UNK 0.0651 71 H27 5.3510 -2.7681 -3.7413 H 1 UNK 0.0746 72 H28 4.1829 -3.0034 -8.1515 H 1 UNK 0.0627 73 H29 5.9463 -4.0230 -9.4839 H 1 UNK 0.0633 74 H30 7.9772 -4.7493 -8.4031 H 1 UNK 0.0829 75 H31 6.6379 -3.5108 -4.7683 H 1 UNK 0.0838 76 H32 2.9454 -2.2644 -6.9628 H 1 UNK 0.5623 77 H33 1.9518 1.0515 -3.3546 H 1 UNK 0.2103 78 H34 4.6780 0.4551 0.2961 H 1 UNK 0.2099 79 H35 -3.9206 0.4263 4.1154 H 1 UNK 0.0413 80 H36 -6.1612 0.4484 1.8390 H 1 UNK 0.0273 81 H37 -6.5508 1.4096 2.9409 H 1 UNK 0.0273 82 H38 -6.4052 -0.8135 4.6957 H 1 UNK 0.0273 83 H39 -6.2675 -1.8035 3.5596 H 1 UNK 0.0273 @BOND 1 1 2 1 2 2 15 1 3 2 20 1 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 38 1 9 6 7 1 10 6 8 1 11 6 15 1 12 8 9 1 13 9 10 1 14 10 11 2 15 10 12 1 16 12 14 1 17 12 13 1 18 13 14 1 19 15 16 1 20 16 17 1 21 17 18 1 22 17 37 1 23 18 35 1 24 18 19 1 25 18 20 1 26 20 21 1 27 21 22 1 28 21 36 1 29 22 33 ar 30 22 23 ar 31 23 24 ar 32 23 35 2 33 24 25 ar 34 25 26 1 35 25 32 ar 36 26 31 ar 37 26 27 ar 38 27 28 ar 39 28 29 ar 40 29 30 ar 41 30 31 ar 42 32 33 ar 43 33 34 0 44 38 39 1 45 39 40 2 46 39 41 1 47 41 43 1 48 41 42 1 49 42 43 1 50 1 44 1 51 1 45 1 52 1 46 1 53 3 47 1 54 3 48 1 55 4 49 1 56 4 50 1 57 5 51 1 58 7 52 1 59 7 53 1 60 7 54 1 61 8 55 1 62 8 56 1 63 12 57 1 64 13 58 1 65 13 59 1 66 14 60 1 67 14 61 1 68 15 62 1 69 16 63 1 70 16 64 1 71 17 65 1 72 19 66 1 73 19 67 1 74 19 68 1 75 20 69 1 76 21 70 1 77 24 71 1 78 27 72 1 79 28 73 1 80 29 74 1 81 31 75 1 82 32 76 1 83 36 77 1 84 37 78 1 85 41 79 1 86 42 80 1 87 42 81 1 88 43 82 1 89 43 83 1