@MOLECULE FDBD00144 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.7389 -13.7875 1.8447 C.ar 1 UNK -0.0579 2 C1 4.7426 -15.1826 1.9032 C.ar 1 UNK -0.0196 3 C2 5.8021 -15.9056 1.3498 C.ar 1 UNK 0.1234 4 C3 6.8700 -15.2342 0.7426 C.ar 1 UNK 0.0098 5 C4 6.8809 -13.8356 0.7094 C.ar 1 UNK -0.0061 6 C5 5.8084 -13.1178 1.2469 C.ar 1 UNK -0.0551 7 C6 8.0229 -15.9897 0.1195 C.2 1 UNK -0.1226 8 C7 8.9838 -15.2629 -0.7373 C.2 1 UNK -0.0078 9 C8 8.5995 -13.8600 -1.1471 C.3 1 UNK 0.0199 10 C9 8.0714 -13.0954 0.0916 C.3 1 UNK 0.0956 11 C10 10.1365 -15.8212 -1.1327 C.2 1 UNK 0.1939 12 C11 11.1156 -15.0832 -2.0059 C.3 1 UNK 0.1491 13 C12 11.1287 -13.5821 -1.6611 C.3 1 UNK 0.0499 14 C13 9.7008 -13.0366 -1.8581 C.3 1 UNK -0.0314 15 C14 12.5008 -15.6217 -1.7754 C.2 1 UNK -0.0829 16 C15 13.2530 -15.2397 -0.5627 C.1 1 UNK -0.1209 17 C16 12.8242 -14.1975 0.1660 C.2 1 UNK 0.2382 18 C17 11.6203 -13.3658 -0.2080 C.3 1 UNK 0.0554 19 O 5.7841 -17.2947 1.4061 O.3 1 UNK -0.5062 20 O1 8.1471 -17.1864 0.3244 O.co2 1 UNK -0.8283 21 O2 10.4330 -17.0068 -0.7644 O.2 1 UNK -0.2890 22 O3 12.9906 -16.3761 -2.6003 O.co2 1 UNK -0.8242 23 O4 13.4481 -13.8549 1.2292 O.2 1 UNK -0.2782 24 C18 14.4585 -16.0136 -0.1832 C.2 1 UNK -0.0417 25 N 15.1861 -15.6368 0.8874 N.pl3 1 UNK -0.3175 26 O5 14.7743 -16.9848 -0.8523 O.co2 1 UNK -0.8120 27 C19 16.3758 -16.3912 1.2392 C.3 1 UNK 0.0329 28 N1 17.4774 -15.4579 1.5176 N.4 1 UNK 0.2404 29 C20 17.9388 -14.8427 0.2638 C.3 1 UNK -0.0322 30 C21 19.0610 -15.6982 -0.3529 C.3 1 UNK -0.0123 31 C22 20.3469 -15.5264 0.4763 C.3 1 UNK -0.0428 32 C23 21.4719 -16.3817 -0.1347 C.3 1 UNK -0.0041 33 C24 22.7801 -16.1413 0.6422 C.3 1 UNK 0.0160 34 N2 23.2642 -14.7751 0.3948 N.4 1 UNK 0.2249 35 C25 23.8189 -17.1385 0.2162 C.2 1 UNK 0.0894 36 O6 24.1668 -18.0165 1.0498 O.co2 1 UNK -0.5442 37 O7 24.2966 -17.0452 -0.9466 O.co2 1 UNK -0.5442 38 C26 7.6624 -11.6612 -0.3072 C.3 1 UNK -0.0313 39 O8 9.0887 -13.0270 1.0943 O.3 1 UNK -0.3836 40 N3 11.9153 -11.9479 0.0904 N.4 1 UNK 0.2394 41 C27 13.0679 -11.4173 -0.6563 C.3 1 UNK -0.0426 42 C28 10.7642 -11.0449 -0.0554 C.3 1 UNK -0.0426 43 O9 10.7325 -15.2639 -3.3741 O.3 1 UNK -0.3765 44 H 3.9496 -13.2540 2.2414 H 1 UNK 0.0619 45 H1 3.9607 -15.6808 2.3564 H 1 UNK 0.0654 46 H2 5.8071 -12.0868 1.2016 H 1 UNK 0.0621 47 H3 7.8398 -13.9784 -1.8912 H 1 UNK 0.0381 48 H4 11.8044 -13.0559 -2.3025 H 1 UNK 0.0396 49 H5 9.6690 -12.0367 -1.4786 H 1 UNK 0.0278 50 H6 9.4945 -13.0908 -2.9066 H 1 UNK 0.0278 51 H7 10.7932 -13.6928 0.3868 H 1 UNK 0.0946 52 H8 5.0663 -17.7378 1.8140 H 1 UNK 0.2922 53 H9 14.9136 -14.8583 1.4250 H 1 UNK 0.1500 54 H10 16.6466 -17.0316 0.4259 H 1 UNK 0.1039 55 H11 16.1804 -16.9849 2.1077 H 1 UNK 0.1039 56 H12 18.2496 -15.9650 1.9501 H 1 UNK 0.2030 57 H13 17.1485 -14.7279 2.1496 H 1 UNK 0.2030 58 H14 18.3110 -13.8601 0.4659 H 1 UNK 0.0814 59 H15 17.1207 -14.7832 -0.4233 H 1 UNK 0.0814 60 H16 19.2398 -15.3815 -1.3592 H 1 UNK 0.0317 61 H17 18.7687 -16.7275 -0.3513 H 1 UNK 0.0317 62 H18 20.1665 -15.8413 1.4829 H 1 UNK 0.0269 63 H19 20.6392 -14.4971 0.4706 H 1 UNK 0.0269 64 H20 21.6107 -16.1086 -1.1599 H 1 UNK 0.0324 65 H21 21.2062 -17.4164 -0.0738 H 1 UNK 0.0324 66 H22 22.5922 -16.2606 1.6888 H 1 UNK 0.0914 67 H23 23.4456 -14.6539 -0.6016 H 1 UNK 0.2001 68 H24 24.1255 -14.6195 0.9186 H 1 UNK 0.2001 69 H25 22.5573 -14.1042 0.6958 H 1 UNK 0.2001 70 H26 6.9009 -11.7031 -1.0577 H 1 UNK 0.0261 71 H27 8.5146 -11.1414 -0.6924 H 1 UNK 0.0261 72 H28 7.2882 -11.1450 0.5521 H 1 UNK 0.0261 73 H29 9.3512 -13.9250 1.3503 H 1 UNK 0.2106 74 H30 12.1598 -11.9671 1.0805 H 1 UNK 0.2035 75 H31 12.8338 -11.3879 -1.7000 H 1 UNK 0.0778 76 H32 13.9166 -12.0496 -0.4988 H 1 UNK 0.0778 77 H33 13.2909 -10.4288 -0.3128 H 1 UNK 0.0778 78 H34 10.4761 -10.9976 -1.0848 H 1 UNK 0.0778 79 H35 11.0328 -10.0667 0.2851 H 1 UNK 0.0778 80 H36 9.9459 -11.4132 0.5274 H 1 UNK 0.0778 81 H37 9.8384 -14.9127 -3.5086 H 1 UNK 0.2112 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 19 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 5 10 1 10 7 8 2 11 7 20 0 12 8 9 1 13 8 11 0 14 9 10 1 15 9 14 1 16 10 38 1 17 10 39 1 18 11 12 1 19 11 21 2 20 12 13 1 21 12 15 1 22 12 43 1 23 13 14 1 24 13 18 1 25 15 16 2 26 15 22 0 27 16 17 0 28 16 24 2 29 17 18 1 30 17 23 2 31 18 40 1 32 24 25 1 33 24 26 0 34 25 27 1 35 27 28 1 36 28 29 1 37 29 30 1 38 30 31 1 39 31 32 1 40 32 33 1 41 33 34 1 42 33 35 1 43 35 36 ar 44 35 37 ar 45 40 41 1 46 40 42 1 47 1 44 1 48 2 45 1 49 6 46 1 50 9 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 18 51 1 55 19 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 73 38 70 1 74 38 71 1 75 38 72 1 76 39 73 1 77 40 74 1 78 41 75 1 79 41 76 1 80 41 77 1 81 42 78 1 82 42 79 1 83 42 80 1 84 43 81 1