@MOLECULE 178354 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 -0.3468 2.0992 -7.5869 F 1 noname -0.1579 2 C1 0.8801 1.8279 -7.2498 C.2 1 noname 0.0542 3 C2 1.7192 1.1760 -8.1460 C.2 1 noname 0.0417 4 C3 1.3520 2.1900 -5.9935 C.2 1 noname 0.0296 5 N1 1.2643 0.8269 -9.3572 N.3 1 noname -0.1106 6 C4 3.0300 0.8861 -7.7859 C.2 1 noname -0.0111 7 C5 2.6628 1.9001 -5.6334 C.2 1 noname -0.0137 8 C6 2.1058 0.7714 -10.3985 C.2 1 noname 0.1285 9 C7 3.5019 1.2482 -6.5295 C.2 1 noname -0.0241 10 C8 3.1347 2.2622 -4.3770 C.2 1 noname 0.0740 11 O1 3.3151 1.0453 -10.2401 O.2 1 noname -0.2528 12 N2 1.6509 0.4224 -11.6096 N.3 1 noname -0.0906 13 N3 2.3098 2.3280 -3.3026 N.2 1 noname -0.2347 14 C9 4.4786 2.5742 -4.1651 C.2 1 noname 0.0430 15 C10 2.4924 0.3669 -12.6510 C.2 1 noname 0.0776 16 C11 2.7073 2.6779 -2.0422 C.2 1 noname 0.1041 17 C12 5.3299 2.5101 -5.3635 C.2 1 noname 0.0384 18 C13 4.9476 2.8907 -2.8671 C.2 1 noname 0.1077 19 N4 2.0376 0.0178 -13.8621 N.2 1 noname -0.1854 20 C14 3.8372 0.6714 -12.4748 C.2 1 noname 0.0379 21 N5 4.0391 2.9272 -1.8382 N.2 1 noname -0.2059 22 N6 1.7394 2.7762 -1.0450 N.3 1 noname -0.0527 23 O2 5.4183 1.5120 -6.1108 O.2 1 noname -0.2883 24 N7 6.0632 3.7668 -5.5718 N.3 1 noname -0.0608 25 O3 6.2920 3.0902 -2.5351 O.3 1 noname -0.2253 26 C15 2.8791 -0.0376 -14.9035 C.2 1 noname 0.0980 27 N8 4.6787 0.6159 -13.5162 N.2 1 noname -0.2199 28 C16 0.4233 3.3145 -1.4154 C.3 1 noname 0.0325 29 C17 2.0363 2.3032 0.3156 C.3 1 noname 0.0325 30 C18 7.3285 3.5970 -4.8554 C.3 1 noname 0.0353 31 C19 5.6390 4.8942 -6.3047 C.3 1 noname 0.0034 32 C20 7.1536 3.9450 -3.3434 C.3 1 noname 0.0843 33 O4 2.4208 -0.3893 -16.1236 O.3 1 noname -0.2350 34 C21 4.2238 0.2669 -14.7273 C.2 1 noname 0.0552 35 C22 -0.4295 3.7774 -0.1740 C.3 1 noname 0.0713 36 C23 1.0199 2.8803 1.3810 C.3 1 noname 0.0713 37 C24 6.0865 4.7537 -7.7610 C.3 1 noname -0.0519 38 C25 8.5292 4.0534 -2.6826 C.3 1 noname -0.0342 39 C26 6.4571 5.3073 -3.3399 C.3 1 noname -0.0342 40 C27 2.0051 0.7727 -16.8261 C.3 1 noname 0.0441 41 O5 0.4808 4.1343 0.8924 O.3 1 noname -0.3721 42 C28 -1.2338 2.6351 0.4728 C.3 1 noname -0.0229 43 C29 -0.2665 2.0426 1.5198 C.3 1 noname -0.0229 44 H1 0.6940 2.7012 -5.2908 H 1 noname 0.0660 45 H2 0.2872 0.6057 -9.4851 H 1 noname 0.1386 46 H3 3.6880 0.3749 -8.4886 H 1 noname 0.0640 47 H4 4.5298 1.0209 -6.2471 H 1 noname 0.0630 48 H5 0.6738 0.2011 -11.7376 H 1 noname 0.1401 49 H6 4.2388 0.9587 -11.5031 H 1 noname 0.0873 50 H7 0.6454 4.2038 -2.0053 H 1 noname 0.0462 51 H8 -0.0995 2.4742 -1.8721 H 1 noname 0.0462 52 H9 1.8909 1.2238 0.2743 H 1 noname 0.0462 53 H10 3.0202 2.7122 0.5453 H 1 noname 0.0462 54 H11 7.5604 2.5343 -4.9257 H 1 noname 0.0465 55 H12 8.0068 4.3326 -5.2879 H 1 noname 0.0465 56 H13 4.5498 4.8616 -6.2793 H 1 noname 0.0433 57 H14 6.1694 5.7395 -5.8663 H 1 noname 0.0433 58 H15 4.9341 0.2313 -15.5534 H 1 noname 0.0885 59 H16 -1.0655 4.6054 -0.4871 H 1 noname 0.0616 60 H17 1.5584 2.9874 2.3227 H 1 noname 0.0616 61 H18 6.1651 3.6970 -8.0167 H 1 noname 0.0243 62 H19 5.3559 5.2320 -8.4134 H 1 noname 0.0243 63 H20 7.0574 5.2320 -7.8906 H 1 noname 0.0243 64 H21 8.4134 4.0442 -1.5988 H 1 noname 0.0260 65 H22 9.1471 3.2093 -2.9891 H 1 noname 0.0260 66 H23 9.0073 4.9838 -2.9891 H 1 noname 0.0260 67 H24 6.2928 5.6286 -2.3113 H 1 noname 0.0260 68 H25 7.0836 6.0370 -3.8528 H 1 noname 0.0260 69 H26 5.4988 5.2268 -3.8528 H 1 noname 0.0260 70 H27 1.7274 1.5486 -16.1127 H 1 noname 0.0535 71 H28 2.8223 1.1305 -17.4523 H 1 noname 0.0535 72 H29 1.1464 0.5308 -17.4523 H 1 noname 0.0535 73 H30 -2.0753 3.0782 1.0055 H 1 noname 0.0294 74 H31 -1.4100 1.8763 -0.2896 H 1 noname 0.0294 75 H32 -0.0327 1.0217 1.2176 H 1 noname 0.0294 76 H33 -0.6847 2.2364 2.5075 H 1 noname 0.0294 @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 33 1 35 26 34 2 36 27 34 1 37 28 35 1 38 29 36 1 39 30 32 1 40 31 37 1 41 32 38 1 42 32 39 1 43 33 40 1 44 35 41 1 45 35 42 1 46 36 43 1 47 36 41 1 48 42 43 1 49 4 44 1 50 5 45 1 51 6 46 1 52 9 47 1 53 12 48 1 54 20 49 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 59 30 54 1 60 30 55 1 61 31 56 1 62 31 57 1 63 34 58 1 64 35 59 1 65 36 60 1 66 37 61 1 67 37 62 1 68 37 63 1 69 38 64 1 70 38 65 1 71 38 66 1 72 39 67 1 73 39 68 1 74 39 69 1 75 40 70 1 76 40 71 1 77 40 72 1 78 42 73 1 79 42 74 1 80 43 75 1 81 43 76 1 @SUBSTRUCTURE 1 noname 1