@MOLECULE FDBD00365 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 P 5.4360 2.2079 1.1241 P.3 1 UNK 0.2162 2 O -0.2244 0.8932 1.0240 O.co2 1 UNK -0.5479 3 O1 2.5065 3.1958 0.1543 O.2 1 UNK -0.2750 4 O2 1.7997 0.0246 1.3230 O.co2 1 UNK -0.5479 5 O3 6.9184 2.8116 1.1708 O.3 1 UNK -0.2860 6 O4 4.6415 2.8543 2.2051 O.2 1 UNK -0.2902 7 O5 8.9843 3.5693 0.4539 O.3 1 UNK -0.4345 8 O6 9.3723 3.6708 -1.7707 O.2 1 UNK -0.2508 9 N 2.6907 1.2188 -0.9191 N.am 1 UNK -0.2925 10 C 2.5676 -0.9174 -1.8044 C.3 1 UNK -0.0203 11 C1 2.7781 -1.9614 -0.6890 C.3 1 UNK -0.0367 12 C2 1.1490 -0.3159 -1.6896 C.3 1 UNK -0.0245 13 C3 3.5453 0.2546 -1.5821 C.3 1 UNK 0.0185 14 C4 1.6761 -3.0394 -0.7455 C.3 1 UNK -0.0499 15 C5 4.1566 -2.6332 -0.8530 C.3 1 UNK -0.0499 16 C6 1.2737 0.9411 -0.8084 C.3 1 UNK 0.0657 17 C7 1.8871 -4.0551 0.3948 C.3 1 UNK -0.0528 18 C8 4.3766 -3.6539 0.2814 C.3 1 UNK -0.0528 19 C9 3.2677 -4.7248 0.2433 C.3 1 UNK -0.0530 20 C10 3.1983 2.3557 -0.3978 C.2 1 UNK 0.2254 21 C11 0.9257 0.5889 0.6107 C.2 1 UNK 0.0622 22 C12 4.6765 2.6009 -0.4935 C.3 1 UNK 0.1011 23 C13 5.4181 0.3976 1.3979 C.3 1 UNK 0.0250 24 C14 5.9739 -0.3966 0.2037 C.3 1 UNK -0.0440 25 C15 7.8950 2.6895 0.1326 C.3 1 UNK 0.2132 26 C16 6.8784 -1.5300 0.7186 C.3 1 UNK -0.0486 27 C17 8.3737 1.2243 0.0486 C.3 1 UNK 0.0164 28 C18 7.6289 -2.1543 -0.4718 C.3 1 UNK -0.0277 29 C19 9.1792 0.9496 -1.2347 C.3 1 UNK -0.0570 30 C20 9.2066 0.8542 1.2906 C.3 1 UNK -0.0570 31 C21 8.9720 -2.6974 0.0036 C.ar 1 UNK -0.0474 32 C22 9.6728 3.9636 -0.6234 C.2 1 UNK 0.3090 33 C23 10.0639 -1.8367 0.1416 C.ar 1 UNK -0.0586 34 C24 9.1127 -4.0560 0.2991 C.ar 1 UNK -0.0586 35 C25 10.8642 4.8260 -0.3111 C.3 1 UNK 0.0422 36 C26 11.2933 -2.3300 0.5857 C.ar 1 UNK -0.0615 37 C27 10.3450 -4.5515 0.7342 C.ar 1 UNK -0.0615 38 C28 11.4337 -3.6885 0.8827 C.ar 1 UNK -0.0617 39 C29 11.5865 5.2944 -1.5895 C.3 1 UNK -0.0552 40 H 2.7162 -1.3924 -2.7516 H 1 UNK 0.0319 41 H1 2.7312 -1.4622 0.2563 H 1 UNK 0.0304 42 H2 0.4848 -1.0210 -1.2351 H 1 UNK 0.0290 43 H3 0.7536 -0.0734 -2.6538 H 1 UNK 0.0290 44 H4 4.3665 -0.0336 -0.9596 H 1 UNK 0.0467 45 H5 4.0021 0.6189 -2.4785 H 1 UNK 0.0467 46 H6 1.7217 -3.5462 -1.6868 H 1 UNK 0.0268 47 H7 0.7186 -2.5748 -0.6348 H 1 UNK 0.0268 48 H8 4.9226 -1.8872 -0.8135 H 1 UNK 0.0268 49 H9 4.1944 -3.1381 -1.7956 H 1 UNK 0.0268 50 H10 0.6410 1.7570 -1.0892 H 1 UNK 0.0562 51 H11 1.1224 -4.8023 0.3519 H 1 UNK 0.0265 52 H12 1.8401 -3.5475 1.3355 H 1 UNK 0.0265 53 H13 4.3499 -3.1484 1.2241 H 1 UNK 0.0265 54 H14 5.3281 -4.1260 0.1521 H 1 UNK 0.0265 55 H15 3.3091 -5.2455 -0.6906 H 1 UNK 0.0265 56 H16 3.4154 -5.4142 1.0482 H 1 UNK 0.0265 57 H17 5.0979 1.9746 -1.2518 H 1 UNK 0.0459 58 H18 4.8629 3.6235 -0.7473 H 1 UNK 0.0459 59 H19 4.4085 0.0891 1.5723 H 1 UNK 0.0364 60 H20 6.0486 0.1949 2.2383 H 1 UNK 0.0364 61 H21 6.5427 0.2560 -0.4251 H 1 UNK 0.0270 62 H22 5.1630 -0.8135 -0.3562 H 1 UNK 0.0270 63 H23 7.4850 2.9568 -0.8189 H 1 UNK 0.1063 64 H24 6.2799 -2.2771 1.1967 H 1 UNK 0.0269 65 H25 7.5818 -1.1385 1.4235 H 1 UNK 0.0269 66 H26 7.4991 0.6087 0.0170 H 1 UNK 0.0356 67 H27 7.7908 -1.4088 -1.2221 H 1 UNK 0.0313 68 H28 7.0462 -2.9523 -0.8824 H 1 UNK 0.0313 69 H29 10.0641 1.5511 -1.2360 H 1 UNK 0.0234 70 H30 8.5823 1.1915 -2.0891 H 1 UNK 0.0234 71 H31 9.4510 -0.0847 -1.2707 H 1 UNK 0.0234 72 H32 10.0831 1.4668 1.3278 H 1 UNK 0.0234 73 H33 9.4931 -0.1752 1.2341 H 1 UNK 0.0234 74 H34 8.6221 1.0139 2.1725 H 1 UNK 0.0234 75 H35 9.9622 -0.8350 -0.0849 H 1 UNK 0.0620 76 H36 8.3073 -4.6930 0.1961 H 1 UNK 0.0620 77 H37 11.5503 4.2642 0.2876 H 1 UNK 0.0375 78 H38 10.5176 5.6937 0.2104 H 1 UNK 0.0375 79 H39 12.0970 -1.6918 0.6943 H 1 UNK 0.0618 80 H40 10.4509 -5.5560 0.9460 H 1 UNK 0.0618 81 H41 12.3411 -4.0540 1.2115 H 1 UNK 0.0618 82 H42 11.9434 4.4427 -2.1299 H 1 UNK 0.0235 83 H43 12.4128 5.9199 -1.3234 H 1 UNK 0.0235 84 H44 10.9047 5.8458 -2.2027 H 1 UNK 0.0235 @BOND 1 1 5 1 2 1 6 2 3 22 1 1 4 1 23 1 5 21 2 ar 6 20 3 2 7 21 4 ar 8 5 25 1 9 25 7 1 10 7 32 1 11 32 8 2 12 9 13 1 13 9 16 1 14 20 9 am 15 10 11 1 16 12 10 1 17 13 10 1 18 11 14 1 19 11 15 1 20 16 12 1 21 14 17 1 22 15 18 1 23 16 21 1 24 17 19 1 25 18 19 1 26 20 22 1 27 23 24 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 31 33 ar 35 31 34 ar 36 32 35 1 37 33 36 ar 38 34 37 ar 39 35 39 1 40 36 38 ar 41 37 38 ar 42 10 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 14 47 1 50 15 48 1 51 15 49 1 52 16 50 1 53 17 51 1 54 17 52 1 55 18 53 1 56 18 54 1 57 19 55 1 58 19 56 1 59 22 57 1 60 22 58 1 61 23 59 1 62 23 60 1 63 24 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 77 33 75 1 78 34 76 1 79 35 77 1 80 35 78 1 81 36 79 1 82 37 80 1 83 38 81 1 84 39 82 1 85 39 83 1 86 39 84 1