@MOLECULE 50343204 45 48 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 0.0514 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 0.0936 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 -0.0959 10 C6 -9.7916 3.3211 0.2565 C.2 1 noname -0.0241 11 O1 -5.6386 0.0207 0.4839 O.2 1 noname -0.1951 12 O2 -5.0067 0.8675 -1.8878 O.2 1 noname -0.1951 13 C7 -4.7854 -1.7822 -1.3537 C.2 1 noname 0.0194 14 C8 -10.9170 4.1862 -0.0161 C.2 1 noname 0.0037 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 0.0128 17 C11 -3.7891 -1.8129 -2.3224 C.2 1 noname 0.0128 18 C12 -11.5092 4.7976 1.0889 C.2 1 noname 0.0470 19 C13 -9.9778 3.7278 2.7404 C.2 1 noname -0.0038 20 C14 -4.3608 -4.0964 -0.8436 C.2 1 noname -0.0361 21 C15 -3.0786 -2.9854 -2.5517 C.2 1 noname -0.0361 22 S2 -12.8590 5.9108 1.2668 S.3 1 noname -0.1498 23 C16 -11.0751 4.5646 2.4240 C.2 1 noname 0.0369 24 C17 -3.3645 -4.1272 -1.8123 C.2 1 noname -0.0298 25 C18 -12.8506 6.0040 3.0342 C.2 1 noname 0.1124 26 N3 -11.8021 5.2011 3.3882 N.2 1 noname -0.1908 27 N4 -13.6743 6.6956 3.8336 N.3 1 noname -0.0936 28 C19 -13.5155 6.6460 5.1632 C.2 1 noname 0.1372 29 O3 -14.2839 7.2911 5.9089 O.2 1 noname -0.2752 30 C20 -12.4451 5.8385 5.7410 C.3 1 noname 0.0099 31 H1 -9.4380 4.2470 -2.3679 H 1 noname 0.0846 32 H2 -7.8471 -1.3293 -1.7456 H 1 noname 0.1507 33 H3 -8.5795 0.8802 0.2660 H 1 noname 0.0647 34 H4 -11.3049 4.3708 -1.0179 H 1 noname 0.0644 35 H5 -8.4917 2.4879 1.8128 H 1 noname 0.0629 36 H6 -5.8526 -2.8998 0.1454 H 1 noname 0.0639 37 H7 -3.5649 -0.9175 -2.9022 H 1 noname 0.0639 38 H8 -9.6423 3.5591 3.7637 H 1 noname 0.0646 39 H9 -4.5850 -4.9918 -0.2638 H 1 noname 0.0623 40 H10 -2.2973 -3.0095 -3.3114 H 1 noname 0.0623 41 H11 -2.8074 -5.0466 -1.9922 H 1 noname 0.0622 42 H12 -14.4148 7.2542 3.4339 H 1 noname 0.1394 43 H13 -12.5034 5.8825 6.8285 H 1 noname 0.0324 44 H14 -12.5524 4.8046 5.4129 H 1 noname 0.0324 45 H15 -11.4804 6.2256 5.4129 H 1 noname 0.0324 @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 25 27 1 30 25 26 2 31 27 28 1 32 28 29 2 33 28 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 24 41 1 45 27 42 1 46 30 43 1 47 30 44 1 48 30 45 1 @SUBSTRUCTURE 1 noname 1