@MOLECULE 174747 54 58 1 SMALL USER_CHARGES @ATOM 1 F1 2.8507 3.3443 -2.8728 F 1 noname -0.1225 2 C1 4.0472 2.9582 -2.5384 C.2 1 noname 0.1114 3 N1 5.0923 3.0606 -3.4261 N.2 1 noname -0.1965 4 C2 4.3063 2.4136 -1.2293 C.2 1 noname 0.0632 5 C3 6.3786 2.6717 -3.1234 C.2 1 noname 0.0207 6 C4 3.2914 2.2604 -0.2511 C.2 1 noname 0.0871 7 C5 5.6408 2.0286 -0.9222 C.2 1 noname 0.0087 8 C6 6.7168 2.1396 -1.8502 C.2 1 noname -0.0216 9 N2 3.4649 1.7867 1.0191 N.2 1 noname -0.2070 10 N3 2.0446 2.6305 -0.5868 N.2 1 noname -0.2140 11 C7 2.4616 1.7320 1.9365 C.2 1 noname 0.0589 12 C8 0.9992 2.6398 0.2633 C.2 1 noname 0.0643 13 N4 2.6931 1.2328 3.1871 N.2 1 noname -0.2028 14 C9 1.1617 2.2140 1.5955 C.2 1 noname 0.0162 15 N5 -0.0960 3.1610 -0.2584 N.3 1 noname -0.0852 16 C10 1.7370 1.1956 4.1700 C.2 1 noname 0.0303 17 C11 0.1611 2.2199 2.6151 C.2 1 noname -0.0073 18 C12 -1.0826 2.3152 -0.8630 C.3 1 noname 0.0365 19 C13 -0.0717 4.5825 -0.3879 C.3 1 noname 0.0284 20 C14 2.0348 0.6575 5.4165 C.2 1 noname -0.0263 21 C15 0.4363 1.7127 3.9037 C.2 1 noname -0.0084 22 C16 -1.7726 2.9987 -2.0973 C.3 1 noname 0.0625 23 C17 -2.1441 1.9469 0.1755 C.3 1 noname -0.0469 24 C18 -0.1122 4.9141 -1.9184 C.3 1 noname 0.0599 25 C19 2.9787 -0.3567 5.5281 C.2 1 noname -0.0219 26 C20 1.3886 1.1335 6.5514 C.2 1 noname -0.0330 27 O1 -1.0095 4.0804 -2.7302 O.3 1 noname -0.3783 28 C21 3.2765 -0.8949 6.7747 C.2 1 noname -0.0348 29 C22 1.6864 0.5953 7.7979 C.2 1 noname -0.0496 30 C23 2.6304 -0.4189 7.9096 C.2 1 noname -0.0396 31 C24 4.2680 -1.9602 6.8919 C.3 1 noname 0.0683 32 O2 5.5207 -1.4960 6.4105 O.3 1 noname -0.3915 33 H1 7.1361 2.7861 -3.8988 H 1 noname 0.0840 34 H2 5.8487 1.6298 0.0707 H 1 noname 0.0632 35 H3 7.7340 1.8367 -1.6019 H 1 noname 0.0639 36 H4 -0.8314 2.6189 2.4058 H 1 noname 0.0632 37 H5 -0.5072 1.4420 -1.1704 H 1 noname 0.0492 38 H6 -0.9951 4.9357 0.0710 H 1 noname 0.0459 39 H7 0.8915 4.8982 0.0129 H 1 noname 0.0459 40 H8 -0.3356 1.7203 4.6733 H 1 noname 0.0645 41 H9 -1.8510 2.2390 -2.8750 H 1 noname 0.0582 42 H10 -2.6705 3.4909 -1.7236 H 1 noname 0.0582 43 H11 -1.7372 2.0881 1.1768 H 1 noname 0.0247 44 H12 -3.0174 2.5860 0.0447 H 1 noname 0.0247 45 H13 -2.4340 0.9044 0.0447 H 1 noname 0.0247 46 H14 -0.5270 5.9179 -2.0100 H 1 noname 0.0580 47 H15 0.8808 4.6968 -2.3119 H 1 noname 0.0580 48 H16 3.4854 -0.7300 4.6382 H 1 noname 0.0633 49 H17 0.6484 1.9288 6.4639 H 1 noname 0.0629 50 H18 1.1797 0.9686 8.6879 H 1 noname 0.0622 51 H19 2.8639 -0.8409 8.8870 H 1 noname 0.0626 52 H20 4.4038 -2.1600 7.9548 H 1 noname 0.0614 53 H21 3.9610 -2.7628 6.2213 H 1 noname 0.0614 54 H22 6.0907 -1.2847 7.1535 H 1 noname 0.2105 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 28 31 1 35 29 30 1 36 31 32 1 37 5 33 1 38 7 34 1 39 8 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 19 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 29 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 @SUBSTRUCTURE 1 noname 1