@MOLECULE DB07360 46 49 1 SMALL USER_CHARGES @ATOM 1 S1 0.0763 -6.7865 3.1149 S.3 1 noname -0.1703 2 C1 -0.3477 -6.7636 4.8227 C.2 1 noname 0.0922 3 C2 0.0304 -5.0526 2.8083 C.2 1 noname 0.0535 4 N1 -0.3017 -5.4435 5.1311 N.2 1 noname -0.2022 5 N2 -0.6435 -7.7972 5.6225 N.3 1 noname -0.0810 6 C3 -0.1061 -4.5406 4.1293 C.2 1 noname 0.0315 7 C4 0.0247 -4.4418 1.4418 C.3 1 noname 0.0485 8 C5 -0.9449 -7.5829 6.9105 C.2 1 noname 0.1293 9 C6 0.2109 -2.9256 1.4935 C.3 1 noname 0.0063 10 O1 -0.9501 -6.4188 7.3658 O.2 1 noname -0.2524 11 N3 -1.2407 -8.6165 7.7103 N.3 1 noname -0.1241 12 N4 -0.1165 -2.3223 0.2735 N.3 1 noname -0.0961 13 C7 -1.5422 -8.4022 8.9983 C.2 1 noname -0.0118 14 C8 0.0176 -0.9960 0.2458 C.2 1 noname 0.0714 15 C9 -1.8490 -9.4743 9.8280 C.2 1 noname -0.0004 16 C10 -1.5480 -7.1077 9.5046 C.2 1 noname -0.0322 17 N5 -0.5736 -0.1653 1.1662 N.2 1 noname -0.2335 18 C11 0.9034 -0.4374 -0.6972 C.2 1 noname 0.0132 19 C12 -2.1617 -9.2520 11.1640 C.2 1 noname -0.0023 20 C13 -1.8606 -6.8853 10.8406 C.2 1 noname -0.0444 21 C14 -0.3279 1.1752 1.2367 C.2 1 noname 0.0605 22 S2 1.9195 -1.0407 -1.9989 S.3 1 noname -0.2061 23 C15 1.1712 0.9335 -0.6184 C.2 1 noname 0.0847 24 C16 -2.1675 -7.9575 11.6703 C.2 1 noname -0.0261 25 C17 -2.4840 -10.3782 12.0355 C.3 1 noname 0.4161 26 N6 0.5565 1.6977 0.3349 N.2 1 noname -0.2425 27 C18 2.6663 0.4920 -2.4706 C.2 1 noname 0.0376 28 C19 2.1078 1.4163 -1.5664 C.2 1 noname 0.0312 29 F1 -1.3358 -10.8470 12.6199 F 1 noname -0.1661 30 F2 -3.0613 -11.3778 11.2958 F 1 noname -0.1661 31 F3 -3.3575 -9.9673 13.0090 F 1 noname -0.1661 32 H1 -0.6393 -8.7378 5.2547 H 1 noname 0.1409 33 H2 -0.0617 -3.4782 4.3689 H 1 noname 0.0851 34 H3 0.8986 -4.8462 0.9309 H 1 noname 0.0338 35 H4 -0.9726 -4.6202 1.0398 H 1 noname 0.0338 36 H5 -0.5124 -2.5238 2.2032 H 1 noname 0.0436 37 H6 1.2738 -2.7233 1.6252 H 1 noname 0.0436 38 H7 -1.2365 -9.5571 7.3425 H 1 noname 0.1385 39 H8 -0.4339 -2.8194 -0.5464 H 1 noname 0.1296 40 H9 -1.8445 -10.4894 9.4310 H 1 noname 0.0645 41 H10 -1.3073 -6.2669 8.8540 H 1 noname 0.0639 42 H11 -1.8652 -5.8702 11.2376 H 1 noname 0.0623 43 H12 -0.8174 1.8021 1.9820 H 1 noname 0.1062 44 H13 -2.4127 -7.7832 12.7180 H 1 noname 0.0628 45 H14 3.3807 0.8249 -3.2235 H 1 noname 0.0740 46 H15 2.3905 2.4685 -1.5991 H 1 noname 0.0654 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 2 25 19 25 1 26 20 24 1 27 21 26 2 28 22 27 1 29 23 28 1 30 23 26 1 31 25 29 1 32 25 30 1 33 25 31 1 34 27 28 2 35 5 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 9 36 1 40 9 37 1 41 11 38 1 42 12 39 1 43 15 40 1 44 16 41 1 45 20 42 1 46 21 43 1 47 24 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1