@MOLECULE 178368 78 84 1 SMALL USER_CHARGES @ATOM 1 F1 8.1667 10.1501 -2.9679 F 1 noname -0.1579 2 C1 7.9542 8.9128 -2.6267 C.2 1 noname 0.0542 3 C2 6.9256 8.5737 -1.6902 C.2 1 noname 0.0417 4 C3 8.7384 7.8569 -3.1745 C.2 1 noname 0.0296 5 N1 6.1753 9.6272 -1.3118 N.3 1 noname -0.1106 6 C4 6.7166 7.2318 -1.2185 C.2 1 noname -0.0111 7 C5 8.4743 6.4902 -2.7731 C.2 1 noname -0.0137 8 C6 4.7828 9.4769 -1.0960 C.2 1 noname 0.1289 9 C7 7.5224 6.2045 -1.7499 C.2 1 noname -0.0241 10 C8 9.1044 5.3542 -3.3793 C.2 1 noname 0.0740 11 O1 4.2467 8.3922 -1.4100 O.2 1 noname -0.2527 12 N2 3.9835 10.4761 -0.5524 N.3 1 noname -0.0874 13 N3 10.3984 5.5340 -3.7203 N.2 1 noname -0.2347 14 C9 8.5301 4.0654 -3.6246 C.2 1 noname 0.0430 15 C10 2.8935 10.1387 0.1810 C.2 1 noname 0.1027 16 C11 11.2102 4.5875 -4.2586 C.2 1 noname 0.1042 17 C12 7.1123 3.7228 -3.2821 C.2 1 noname 0.0392 18 C13 9.3314 3.0471 -4.2115 C.2 1 noname 0.1078 19 N4 2.1237 11.1276 0.6203 N.2 1 noname -0.1239 20 C14 2.3394 8.9239 0.6361 C.2 1 noname 0.0775 21 N5 10.6458 3.3533 -4.4868 N.2 1 noname -0.2059 22 N6 12.5227 4.9032 -4.5710 N.3 1 noname -0.0527 23 O2 6.6456 3.7464 -2.1227 O.2 1 noname -0.2881 24 N7 6.3316 3.3529 -4.4844 N.3 1 noname -0.0583 25 O3 8.8856 1.7227 -4.3865 O.3 1 noname -0.2253 26 O4 1.1145 10.6348 1.2737 O.3 1 noname -0.3086 27 C15 1.1869 9.2833 1.3194 C.2 1 noname 0.0970 28 C16 12.7919 6.2459 -5.1261 C.3 1 noname 0.0325 29 C17 13.5745 3.8955 -4.3815 C.3 1 noname 0.0325 30 C18 5.7425 4.3884 -5.4464 C.3 1 noname 0.0219 31 C19 6.3145 1.8912 -4.7436 C.3 1 noname 0.0357 32 C20 7.7168 1.3959 -5.2229 C.3 1 noname 0.0843 33 C21 14.1914 6.3427 -5.8321 C.3 1 noname 0.0713 34 C22 14.9050 4.2543 -5.1471 C.3 1 noname 0.0713 35 C23 4.2664 4.7656 -5.1091 C.3 1 noname -0.0133 36 C24 6.5506 5.6944 -5.8068 C.3 1 noname -0.0133 37 C25 7.6691 -0.1140 -5.4650 C.3 1 noname -0.0342 38 C26 7.9615 2.1369 -6.5390 C.3 1 noname -0.0342 39 O5 14.5582 5.0293 -6.3206 O.3 1 noname -0.3721 40 C27 15.3261 6.6390 -4.8366 C.3 1 noname -0.0229 41 C28 15.8058 5.2440 -4.3814 C.3 1 noname -0.0229 42 C29 3.6340 5.5354 -6.3234 C.3 1 noname 0.0482 43 C30 5.8425 6.4719 -6.9743 C.3 1 noname 0.0482 44 O6 4.4254 6.7112 -6.6950 O.3 1 noname -0.3811 45 H1 9.5276 8.0909 -3.8891 H 1 noname 0.0660 46 H2 6.6472 10.5121 -1.1922 H 1 noname 0.1386 47 H3 5.9596 6.9971 -0.4702 H 1 noname 0.0640 48 H4 7.4093 5.1893 -1.3695 H 1 noname 0.0630 49 H5 4.1960 11.4537 -0.6912 H 1 noname 0.1401 50 H6 2.7232 7.9142 0.4898 H 1 noname 0.0679 51 H7 0.4680 8.6231 1.8046 H 1 noname 0.0925 52 H8 12.0327 6.3891 -5.8950 H 1 noname 0.0462 53 H9 12.8218 6.9069 -4.2599 H 1 noname 0.0462 54 H10 13.7956 3.9221 -3.3145 H 1 noname 0.0462 55 H11 13.1739 2.9877 -4.8326 H 1 noname 0.0462 56 H12 5.8176 3.7708 -6.3414 H 1 noname 0.0474 57 H13 6.1169 1.4251 -3.7783 H 1 noname 0.0465 58 H14 5.6186 1.7487 -5.5703 H 1 noname 0.0465 59 H15 14.1239 7.0785 -6.6334 H 1 noname 0.0616 60 H16 15.4193 3.3230 -5.3842 H 1 noname 0.0616 61 H17 3.7191 3.8284 -5.0083 H 1 noname 0.0306 62 H18 4.3053 5.4664 -4.2751 H 1 noname 0.0306 63 H19 6.5048 6.3417 -4.9310 H 1 noname 0.0306 64 H20 7.5161 5.3676 -6.1931 H 1 noname 0.0306 65 H21 7.6526 -0.6351 -4.5078 H 1 noname 0.0260 66 H22 6.7707 -0.3632 -6.0298 H 1 noname 0.0260 67 H23 8.5498 -0.4195 -6.0298 H 1 noname 0.0260 68 H24 8.1106 1.4137 -7.3408 H 1 noname 0.0260 69 H25 7.0991 2.7624 -6.7696 H 1 noname 0.0260 70 H26 8.8491 2.7624 -6.4442 H 1 noname 0.0260 71 H27 16.1396 7.1100 -5.3885 H 1 noname 0.0294 72 H28 14.8900 7.1421 -3.9736 H 1 noname 0.0294 73 H29 15.5821 5.1445 -3.3193 H 1 noname 0.0294 74 H30 16.8269 5.1094 -4.7383 H 1 noname 0.0294 75 H31 3.6830 4.8771 -7.1908 H 1 noname 0.0566 76 H32 2.6741 5.9340 -5.9953 H 1 noname 0.0566 77 H33 6.2898 7.4646 -7.0256 H 1 noname 0.0566 78 H34 5.8502 5.8247 -7.8513 H 1 noname 0.0566 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 2 14 10 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 2 22 16 22 1 23 17 23 2 24 17 24 1 25 18 25 1 26 18 21 1 27 19 26 1 28 20 27 2 29 22 28 1 30 22 29 1 31 24 30 1 32 24 31 1 33 25 32 1 34 26 27 1 35 28 33 1 36 29 34 1 37 30 35 1 38 30 36 1 39 31 32 1 40 32 37 1 41 32 38 1 42 33 39 1 43 33 40 1 44 34 41 1 45 34 39 1 46 35 42 1 47 36 43 1 48 40 41 1 49 42 44 1 50 43 44 1 51 4 45 1 52 5 46 1 53 6 47 1 54 9 48 1 55 12 49 1 56 20 50 1 57 27 51 1 58 28 52 1 59 28 53 1 60 29 54 1 61 29 55 1 62 30 56 1 63 31 57 1 64 31 58 1 65 33 59 1 66 34 60 1 67 35 61 1 68 35 62 1 69 36 63 1 70 36 64 1 71 37 65 1 72 37 66 1 73 37 67 1 74 38 68 1 75 38 69 1 76 38 70 1 77 40 71 1 78 40 72 1 79 41 73 1 80 41 74 1 81 42 75 1 82 42 76 1 83 43 77 1 84 43 78 1 @SUBSTRUCTURE 1 noname 1