@MOLECULE 50351947 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -7.0308 0.6327 -4.2996 Cl 1 noname -0.0365 2 C1 -7.8011 1.3592 -2.9863 C.2 1 noname 0.0513 3 N1 -8.3771 2.5920 -3.1568 N.2 1 noname -0.2212 4 C2 -7.8298 0.6736 -1.7460 C.2 1 noname 0.0422 5 C3 -9.0219 3.2647 -2.1439 C.2 1 noname 0.0004 6 N2 -7.2615 -0.5264 -1.5650 N.3 1 noname 0.0935 7 C4 -8.5169 1.3717 -0.7049 C.2 1 noname -0.0067 8 C5 -9.1282 2.6659 -0.8410 C.2 1 noname -0.0061 9 S1 -5.6696 -0.3229 -1.0682 S 1 noname -0.0973 10 C6 -9.7916 3.3211 0.2565 C.2 1 noname -0.0246 11 O1 -5.6386 0.0207 0.4839 O.2 1 noname -0.1952 12 O2 -5.0067 0.8675 -1.8878 O.2 1 noname -0.1952 13 C7 -4.7854 -1.7822 -1.3537 C.2 1 noname 0.0164 14 C8 -10.9170 4.1862 -0.0161 C.2 1 noname -0.0023 15 C9 -9.3521 3.1282 1.6186 C.2 1 noname -0.0269 16 C10 -5.0713 -2.9239 -0.6143 C.2 1 noname 0.0312 17 C11 -3.7891 -1.8129 -2.3224 C.2 1 noname 0.0312 18 C12 -11.5092 4.7976 1.0889 C.2 1 noname 0.0145 19 C13 -9.9778 3.7278 2.7404 C.2 1 noname -0.0048 20 C14 -4.3608 -4.0964 -0.8436 C.2 1 noname 0.0165 21 C15 -3.0786 -2.9854 -2.5517 C.2 1 noname 0.0165 22 S2 -12.8590 5.9108 1.2668 S.3 1 noname -0.1958 23 C16 -11.0751 4.5646 2.4240 C.2 1 noname 0.0257 24 C17 -3.3645 -4.1272 -1.8123 C.2 1 noname 0.0511 25 C18 -12.8506 6.0040 3.0342 C.2 1 noname 0.0978 26 N3 -11.8021 5.2011 3.3882 N.2 1 noname -0.2267 27 F1 -2.6995 -5.2246 -2.0270 F 1 noname -0.1621 28 N4 -13.6743 6.6956 3.8336 N.3 1 noname -0.0901 29 H1 -9.4380 4.2470 -2.3679 H 1 noname 0.0846 30 H2 -7.8471 -1.3293 -1.7456 H 1 noname 0.1507 31 H3 -8.5795 0.8802 0.2660 H 1 noname 0.0647 32 H4 -11.3049 4.3708 -1.0179 H 1 noname 0.0644 33 H5 -8.4917 2.4879 1.8128 H 1 noname 0.0629 34 H6 -5.8526 -2.8998 0.1454 H 1 noname 0.0640 35 H7 -3.5649 -0.9175 -2.9022 H 1 noname 0.0640 36 H8 -9.6423 3.5591 3.7637 H 1 noname 0.0646 37 H9 -4.5850 -4.9918 -0.2638 H 1 noname 0.0653 38 H10 -2.2973 -3.0095 -3.3114 H 1 noname 0.0653 39 H11 -13.4223 7.6261 4.1348 H 1 noname 0.1266 40 H12 -14.5471 6.2863 4.1348 H 1 noname 0.1266 @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 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 26 2 32 5 29 1 33 6 30 1 34 7 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 28 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1