@MOLECULE 50320096 66 71 1 SMALL USER_CHARGES @ATOM 1 F1 -2.9057 -0.5698 2.5297 F 1 noname -0.1553 2 C1 -2.4144 0.6317 2.4432 C.2 1 noname 0.0510 3 C2 -1.5954 1.0304 1.3487 C.2 1 noname -0.0378 4 C3 -2.6678 1.6227 3.4418 C.2 1 noname 0.0391 5 N1 -1.3050 0.3481 0.2320 N.3 1 noname -0.0376 6 C4 -1.0106 2.3121 1.2672 C.2 1 noname -0.0022 7 C5 -2.1366 2.9461 3.3407 C.2 1 noname 0.0275 8 C6 -0.5519 1.1265 -0.5825 C.2 1 noname -0.0799 9 C7 -0.2519 2.3271 0.0928 C.2 1 noname -0.0160 10 C8 -1.3042 3.3132 2.2466 C.2 1 noname -0.0024 11 O1 -2.4280 3.8572 4.2933 O.3 1 noname -0.2741 12 C9 -0.2531 0.7675 -1.9320 C.2 1 noname 0.0138 13 C10 0.5401 3.3342 -0.4197 C.2 1 noname 0.0291 14 C11 -1.4503 3.7962 5.3213 C.3 1 noname 0.0423 15 C12 -0.8117 -0.2956 -2.6364 C.2 1 noname 0.0294 16 C13 0.5648 1.4200 -2.8525 C.2 1 noname -0.0661 17 C14 1.2775 4.3001 0.1406 C.2 1 noname 0.0582 18 N2 -0.3380 -0.2406 -3.8903 N.2 1 noname -0.3378 19 C15 -1.7425 -1.2882 -2.1074 C.3 1 noname 0.0444 20 N3 0.4682 0.7627 -4.0172 N.3 1 noname -0.0476 21 C16 1.3789 2.6044 -2.5954 C.3 1 noname 0.0203 22 O2 1.8051 5.2183 -0.6848 O.3 1 noname -0.1845 23 C17 1.4883 4.5040 1.5534 C.2 1 noname 0.1035 24 C18 1.1449 1.1131 -5.2035 C.3 1 noname -0.0403 25 C19 1.7973 6.3119 0.1070 C.2 1 noname 0.0458 26 O3 1.5625 3.7198 2.5239 O.2 1 noname -0.2814 27 C20 1.5818 5.9255 1.4430 C.2 1 noname 0.0282 28 C21 1.9893 7.6661 -0.3211 C.2 1 noname -0.0014 29 C22 1.5288 6.8791 2.4684 C.2 1 noname 0.0207 30 C23 1.9570 8.6258 0.7196 C.2 1 noname -0.0026 31 C24 1.7615 8.2431 2.0774 C.2 1 noname -0.0134 32 N4 1.9262 9.2860 2.9395 N.3 1 noname -0.1269 33 C25 2.4230 9.0555 4.2399 C.2 1 noname 0.1208 34 O4 2.8223 7.8920 4.4618 O.2 1 noname -0.2543 35 N5 2.5328 9.9406 5.3148 N.3 1 noname -0.1180 36 C26 2.9717 9.4959 6.5319 C.2 1 noname 0.0128 37 C27 3.0869 10.5250 7.5022 C.2 1 noname 0.0221 38 C28 3.3240 8.1548 6.9374 C.2 1 noname -0.0159 39 N6 3.5281 10.1970 8.7681 N.2 1 noname -0.2473 40 C29 3.7770 7.8252 8.2418 C.2 1 noname -0.0194 41 C30 3.8700 8.9132 9.1633 C.2 1 noname -0.0041 42 H1 -3.2825 1.3623 4.3034 H 1 noname 0.0681 43 H2 -1.6041 -0.5966 0.0365 H 1 noname 0.1529 44 H3 -0.9059 4.3243 2.1620 H 1 noname 0.0657 45 H4 0.5954 3.3759 -1.5075 H 1 noname 0.0659 46 H5 -1.2305 2.7539 5.5524 H 1 noname 0.0535 47 H6 -0.5400 4.2940 4.9870 H 1 noname 0.0535 48 H7 -1.8298 4.2940 6.2137 H 1 noname 0.0535 49 H8 -1.7195 -1.2636 -1.0179 H 1 noname 0.0296 50 H9 -2.7507 -1.0623 -2.4546 H 1 noname 0.0296 51 H10 -1.4523 -2.2798 -2.4546 H 1 noname 0.0296 52 H11 1.4790 2.7500 -1.5198 H 1 noname 0.0293 53 H12 2.3662 2.4695 -3.0372 H 1 noname 0.0293 54 H13 0.8993 3.4778 -3.0372 H 1 noname 0.0293 55 H14 1.4458 0.2079 -5.7310 H 1 noname 0.0453 56 H15 0.4830 1.7011 -5.8393 H 1 noname 0.0453 57 H16 2.0291 1.7011 -4.9574 H 1 noname 0.0453 58 H17 2.1483 7.9458 -1.3625 H 1 noname 0.0651 59 H18 1.3214 6.5813 3.4962 H 1 noname 0.0648 60 H19 2.0851 9.6793 0.4707 H 1 noname 0.0640 61 H20 1.6842 10.2132 2.6204 H 1 noname 0.1385 62 H21 2.2916 10.9158 5.2106 H 1 noname 0.1385 63 H22 2.8379 11.5619 7.2764 H 1 noname 0.0856 64 H23 3.2432 7.3422 6.2153 H 1 noname 0.0640 65 H24 4.0366 6.8032 8.5178 H 1 noname 0.0639 66 H25 4.2084 8.7608 10.1881 H 1 noname 0.0839 @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 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 11 14 1 16 12 15 1 17 12 16 2 18 13 17 2 19 15 18 2 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 17 23 1 25 18 20 1 26 20 24 1 27 22 25 1 28 23 26 2 29 23 27 1 30 25 28 1 31 25 27 2 32 27 29 1 33 28 30 2 34 29 31 2 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 4 42 1 48 5 43 1 49 10 44 1 50 13 45 1 51 14 46 1 52 14 47 1 53 14 48 1 54 19 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 21 53 1 59 21 54 1 60 24 55 1 61 24 56 1 62 24 57 1 63 28 58 1 64 29 59 1 65 30 60 1 66 32 61 1 67 35 62 1 68 37 63 1 69 38 64 1 70 40 65 1 71 41 66 1 @SUBSTRUCTURE 1 noname 1