@MOLECULE DB07515 61 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.9261 -0.7620 1.1865 Cl 1 noname -0.0679 2 C1 0.2286 0.1728 0.4528 C.2 1 noname -0.0277 3 N1 -0.0660 1.4400 0.0807 N.3 1 noname -0.0916 4 C2 1.4565 -0.3307 0.2290 C.2 1 noname 0.0405 5 C3 0.9373 2.3614 -0.3953 C.3 1 noname 0.1654 6 C4 -1.4182 1.8521 -0.0840 C.3 1 noname 0.0194 7 N2 2.3442 0.4085 -0.3755 N.2 1 noname -0.2212 8 O1 1.1996 3.4106 0.5307 O.3 1 noname -0.3710 9 C5 2.1881 1.6551 -0.7125 C.2 1 noname -0.0381 10 C6 -2.4240 1.4095 0.9873 C.3 1 noname 0.0085 11 N3 3.1169 2.2440 -1.4368 N.3 1 noname -0.1115 12 N4 -3.7123 1.6181 0.3720 N.3 1 noname -0.3150 13 C7 2.9147 2.1350 -2.8318 C.3 1 noname 0.0713 14 C8 -4.7709 1.1861 1.2943 C.3 1 noname -0.0004 15 C9 3.8854 2.8279 -3.8013 C.3 1 noname 0.3018 16 C10 -6.1213 1.2422 0.5348 C.3 1 noname -0.0135 17 F1 3.9866 4.1558 -3.4756 F 1 noname -0.1980 18 F2 5.1686 2.3939 -3.5898 F 1 noname -0.1980 19 C11 3.5570 2.6951 -5.2494 C.2 1 noname 0.0341 20 C12 -7.3382 1.0113 1.4934 C.3 1 noname 0.0094 21 C13 -6.0765 0.2737 -0.7118 C.3 1 noname -0.0450 22 N5 4.4645 3.2711 -6.1183 N.2 1 noname -0.2299 23 C14 2.4021 2.0323 -5.7879 C.2 1 noname -0.0012 24 N6 -8.4485 0.2365 0.8713 N.3 1 noname -0.2992 25 C15 -7.8683 2.3619 1.9790 C.3 1 noname -0.0494 26 C16 -6.6572 -1.1407 -0.4792 C.3 1 noname -0.0242 27 C17 4.3584 3.2636 -7.4962 C.2 1 noname 0.0032 28 C18 2.2560 2.0026 -7.2016 C.2 1 noname -0.0346 29 C19 -8.0645 -1.0581 0.1934 C.3 1 noname 0.0550 30 C20 3.2254 2.6124 -8.0520 C.2 1 noname -0.0252 31 N7 -9.0923 -1.4217 -0.7807 N.3 1 noname -0.3159 32 H1 1.7325 -1.3390 0.5378 H 1 noname 0.0866 33 H2 0.5197 2.8352 -1.2837 H 1 noname 0.0862 34 H3 -1.3613 2.9392 -0.0282 H 1 noname 0.0449 35 H4 -1.7197 1.3691 -1.0135 H 1 noname 0.0449 36 H5 1.1158 3.0753 1.4263 H 1 noname 0.2127 37 H6 -2.3184 0.3363 1.1466 H 1 noname 0.0441 38 H7 -2.3614 2.0947 1.8327 H 1 noname 0.0441 39 H8 3.8842 2.7176 -0.9818 H 1 noname 0.1297 40 H9 -3.8502 2.0028 -0.5517 H 1 noname 0.1222 41 H10 3.0207 1.0641 -3.0053 H 1 noname 0.0499 42 H11 1.9468 2.6165 -2.9709 H 1 noname 0.0499 43 H12 -4.5609 0.1429 1.5304 H 1 noname 0.0431 44 H13 -4.8018 1.9296 2.0907 H 1 noname 0.0431 45 H14 -6.2649 2.2537 0.1548 H 1 noname 0.0331 46 H15 -7.0142 0.3941 2.3314 H 1 noname 0.0465 47 H16 -6.7239 0.7251 -1.4636 H 1 noname 0.0271 48 H17 -5.0201 0.1138 -0.9274 H 1 noname 0.0271 49 H18 1.6581 1.5654 -5.1425 H 1 noname 0.0644 50 H19 -9.4018 0.5682 0.9069 H 1 noname 0.1240 51 H20 -7.8751 2.3790 3.0689 H 1 noname 0.0246 52 H21 -7.2254 3.1596 1.6071 H 1 noname 0.0246 53 H22 -8.8823 2.5092 1.6071 H 1 noname 0.0246 54 H23 -6.8076 -1.5764 -1.4670 H 1 noname 0.0296 55 H24 -5.9964 -1.6291 0.2370 H 1 noname 0.0296 56 H25 5.1227 3.7428 -8.1081 H 1 noname 0.0839 57 H26 1.3898 1.5061 -7.6389 H 1 noname 0.0623 58 H27 -8.0607 -1.7763 1.0134 H 1 noname 0.0632 59 H28 3.0996 2.5806 -9.1343 H 1 noname 0.0638 60 H29 -9.7390 -0.7226 -1.1172 H 1 noname 0.1199 61 H30 -9.1556 -2.3719 -1.1172 H 1 noname 0.1199 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 9 2 11 9 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 16 21 1 22 19 22 2 23 19 23 1 24 20 24 1 25 20 25 1 26 21 26 1 27 22 27 1 28 23 28 2 29 24 29 1 30 26 29 1 31 27 30 2 32 28 30 1 33 29 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 8 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 16 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 31 60 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1