@MOLECULE 178359 76 81 1 SMALL USER_CHARGES @ATOM 1 F1 -0.4344 2.4069 -7.6042 F 1 noname -0.1579 2 C1 0.7390 1.9593 -7.2643 C.2 1 noname 0.0542 3 C2 1.4619 1.0906 -8.1413 C.2 1 noname 0.0417 4 C3 1.3177 2.3311 -6.0104 C.2 1 noname 0.0296 5 N1 0.9781 0.8900 -9.4296 N.3 1 noname -0.1107 6 C4 2.7008 0.4661 -7.7125 C.2 1 noname -0.0111 7 C5 2.6007 1.7989 -5.6447 C.2 1 noname -0.0137 8 C6 1.8843 0.9158 -10.5349 C.2 1 noname 0.1277 9 C7 3.2690 0.8217 -6.4671 C.2 1 noname -0.0241 10 C8 3.2313 2.2413 -4.4221 C.2 1 noname 0.0740 11 O1 3.0022 1.4456 -10.3554 O.2 1 noname -0.2529 12 N2 1.6067 0.3823 -11.8249 N.3 1 noname -0.0955 13 N3 2.4159 2.3883 -3.3413 N.2 1 noname -0.2347 14 C9 4.6337 2.5155 -4.2132 C.2 1 noname 0.0430 15 C10 2.5555 0.2957 -12.8208 C.2 1 noname 0.0619 16 C11 2.7936 2.7472 -2.0903 C.2 1 noname 0.1041 17 C12 5.6243 2.4593 -5.3226 C.2 1 noname 0.0384 18 C13 5.0762 2.8506 -2.9075 C.2 1 noname 0.1077 19 N4 2.0457 -0.0658 -14.0492 N.2 1 noname -0.1701 20 C14 3.9655 0.5499 -12.6681 C.2 1 noname 0.0139 21 N5 4.1392 2.9440 -1.9182 N.2 1 noname -0.2059 22 N6 1.8388 2.8845 -1.1135 N.3 1 noname -0.0527 23 O2 5.7645 1.4576 -6.0570 O.2 1 noname -0.2883 24 N7 6.4231 3.6821 -5.4807 N.3 1 noname -0.0608 25 O3 6.3984 2.9961 -2.5160 O.3 1 noname -0.2253 26 C15 2.8097 -0.1917 -15.1822 C.2 1 noname 0.1271 27 C16 4.7504 0.4164 -13.8452 C.2 1 noname 0.0297 28 C17 0.5356 3.4762 -1.4807 C.3 1 noname 0.0325 29 C18 2.1522 2.4635 0.2483 C.3 1 noname 0.0325 30 C19 7.6055 3.7582 -4.5981 C.3 1 noname 0.0353 31 C20 6.0891 4.6989 -6.3986 C.3 1 noname 0.0034 32 C21 7.2144 4.0191 -3.1240 C.3 1 noname 0.0843 33 O4 2.2829 -0.5420 -16.3748 O.3 1 noname -0.2083 34 N8 4.1458 0.0636 -15.0160 N.2 1 noname -0.1972 35 C22 -0.2968 3.9493 -0.2334 C.3 1 noname 0.0713 36 C23 1.1314 3.0155 1.3162 C.3 1 noname 0.0713 37 C24 5.1716 5.7178 -5.7195 C.3 1 noname -0.0519 38 C25 8.4800 4.2249 -2.2893 C.3 1 noname -0.0342 39 C26 6.3526 5.2832 -3.1400 C.3 1 noname -0.0342 40 C27 1.8871 0.6260 -17.0788 C.3 1 noname 0.0456 41 O5 0.6140 4.2839 0.8430 O.3 1 noname -0.3721 42 C28 -1.1164 2.8050 0.3905 C.3 1 noname -0.0229 43 C29 -0.1560 2.1723 1.4204 C.3 1 noname -0.0229 44 H1 0.7883 3.0107 -5.3426 H 1 noname 0.0660 45 H2 -0.0105 0.7290 -9.5597 H 1 noname 0.1386 46 H3 3.2082 -0.2751 -8.3300 H 1 noname 0.0640 47 H4 4.2003 0.3534 -6.1485 H 1 noname 0.0630 48 H5 0.6810 0.0449 -12.0470 H 1 noname 0.1400 49 H6 4.4138 0.8280 -11.7143 H 1 noname 0.0672 50 H7 5.8270 0.5863 -13.8502 H 1 noname 0.0842 51 H8 0.7856 4.3667 -2.0574 H 1 noname 0.0462 52 H9 -0.0190 2.6623 -1.9478 H 1 noname 0.0462 53 H10 2.0502 1.3784 0.2292 H 1 noname 0.0462 54 H11 3.1213 2.9162 0.4582 H 1 noname 0.0462 55 H12 8.0600 2.7683 -4.6380 H 1 noname 0.0465 56 H13 8.1652 4.6290 -4.9394 H 1 noname 0.0465 57 H14 7.0306 5.1944 -6.6355 H 1 noname 0.0433 58 H15 5.5215 4.2021 -7.1855 H 1 noname 0.0433 59 H16 -0.9089 4.7997 -0.5338 H 1 noname 0.0616 60 H17 1.6519 3.0996 2.2702 H 1 noname 0.0616 61 H18 5.2590 5.6208 -4.6374 H 1 noname 0.0243 62 H19 5.4625 6.7247 -6.0187 H 1 noname 0.0243 63 H20 4.1398 5.5337 -6.0187 H 1 noname 0.0243 64 H21 8.2272 4.1838 -1.2298 H 1 noname 0.0260 65 H22 9.2001 3.4403 -2.5217 H 1 noname 0.0260 66 H23 8.9144 5.1972 -2.5217 H 1 noname 0.0260 67 H24 6.1419 5.5923 -2.1163 H 1 noname 0.0260 68 H25 6.8864 6.0802 -3.6577 H 1 noname 0.0260 69 H26 5.4157 5.0776 -3.6577 H 1 noname 0.0260 70 H27 1.6223 1.4074 -16.3664 H 1 noname 0.0536 71 H28 2.7104 0.9693 -17.7052 H 1 noname 0.0536 72 H29 1.0247 0.3980 -17.7052 H 1 noname 0.0536 73 H30 -1.9490 3.2491 0.9362 H 1 noname 0.0294 74 H31 -1.3072 2.0670 -0.3885 H 1 noname 0.0294 75 H32 0.0783 1.1628 1.0824 H 1 noname 0.0294 76 H33 -0.5788 2.3304 2.4126 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 27 50 1 56 28 51 1 57 28 52 1 58 29 53 1 59 29 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 31 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