@MOLECULE 119026017 70 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2379 -1.0421 -1.9613 Cl 1 noname -0.0806 2 S1 -8.0224 -0.9726 -1.6007 S 1 noname 0.0327 3 O1 2.4046 -3.3542 0.6661 O.3 1 noname -0.2614 4 O2 0.4266 -2.8510 2.5129 O.3 1 noname -0.2658 5 O3 -6.8929 -0.1130 1.5610 O.3 1 noname -0.2632 6 O4 -7.0552 -1.8761 -0.5498 O.3 1 noname -0.0816 7 O5 -9.1566 -0.0940 -0.7075 O.3 1 noname -0.1146 8 O6 -8.7780 -1.9520 -2.5996 O.2 1 noname -0.1257 9 O7 -7.1096 0.0303 -2.4308 O.2 1 noname -0.1257 10 N1 6.7600 -4.1521 2.3992 N.3 1 noname -0.3006 11 N2 8.0901 -4.5584 5.0274 N.3 1 noname -0.3037 12 N3 -2.3395 0.9406 0.3272 N.3 1 noname -0.0047 13 N4 0.5614 -0.1156 -2.3217 N.2 1 noname -0.2710 14 N5 -2.3691 3.5130 -1.9452 N.1 1 noname -0.1809 15 C1 8.1167 -3.5751 2.6206 C.3 1 noname 0.0111 16 C2 6.1562 -5.0165 3.4583 C.3 1 noname 0.0111 17 C3 8.9199 -4.1781 3.8304 C.3 1 noname 0.0108 18 C4 6.5955 -4.6676 4.9046 C.3 1 noname 0.0108 19 C5 5.8444 -3.0819 1.9423 C.3 1 noname 0.0005 20 C6 4.6244 -3.6805 1.2331 C.3 1 noname -0.0162 21 C7 8.4242 -3.6833 6.1498 C.3 1 noname -0.0132 22 C8 3.5312 -2.6424 1.2073 C.3 1 noname 0.0547 23 C9 1.4331 -2.4615 0.3595 C.2 1 noname 0.0553 24 C10 0.4753 -2.1364 1.3686 C.2 1 noname 0.0406 25 C11 1.4594 -1.8442 -0.9249 C.2 1 noname 0.0334 26 C12 -0.3338 -0.3555 -0.0699 C.2 1 noname -0.0215 27 C13 0.5575 -0.7774 -1.1285 C.2 1 noname 0.0410 28 C14 -0.4197 -1.0645 1.1633 C.2 1 noname 0.0168 29 C15 -1.1916 0.7414 -0.3804 C.2 1 noname 0.0246 30 C16 -1.0777 1.4732 -1.5913 C.2 1 noname 0.0065 31 C17 -0.1997 0.9923 -2.5851 C.2 1 noname 0.0252 32 C18 -3.4806 0.1950 0.1205 C.2 1 noname 0.0188 33 C19 -4.5981 0.4095 0.9825 C.2 1 noname -0.0040 34 C20 -3.5750 -0.7680 -0.9698 C.2 1 noname -0.0107 35 C21 -0.4681 -3.9419 2.3520 C.3 1 noname 0.0424 36 C22 -5.8262 -0.3063 0.7564 C.2 1 noname 0.0551 37 C23 -5.8949 -1.2216 -0.3312 C.2 1 noname 0.0240 38 C24 -4.7881 -1.4806 -1.2058 C.2 1 noname 0.0358 39 C25 -1.7615 2.5533 -1.7787 C.1 1 noname 0.0695 40 C26 -6.8408 -1.0294 2.6444 C.3 1 noname 0.0424 41 H1 8.0370 -2.4946 2.7398 H 1 noname 0.0443 42 H2 8.6942 -3.6529 1.6994 H 1 noname 0.0443 43 H3 5.0694 -4.9717 3.3879 H 1 noname 0.0443 44 H4 6.5528 -6.0179 3.2911 H 1 noname 0.0443 45 H5 6.1364 -3.7263 5.2068 H 1 noname 0.0443 46 H6 6.2028 -5.3763 5.6337 H 1 noname 0.0443 47 H7 9.4892 -5.0442 3.4929 H 1 noname 0.0443 48 H8 9.6610 -3.4383 4.1328 H 1 noname 0.0443 49 H9 5.5146 -2.4953 2.7998 H 1 noname 0.0431 50 H10 6.3548 -2.4010 1.2612 H 1 noname 0.0431 51 H11 4.2797 -4.5576 1.7809 H 1 noname 0.0303 52 H12 4.8730 -4.0269 0.2299 H 1 noname 0.0303 53 H13 7.8234 -3.9586 7.0166 H 1 noname 0.0394 54 H14 8.2168 -2.6483 5.8779 H 1 noname 0.0394 55 H15 9.4816 -3.7904 6.3919 H 1 noname 0.0394 56 H16 3.3061 -2.3264 2.2259 H 1 noname 0.0572 57 H17 3.7953 -1.7561 0.6303 H 1 noname 0.0572 58 H18 2.0960 -2.1566 -1.6580 H 1 noname 0.0674 59 H19 -1.1047 -0.8060 1.8735 H 1 noname 0.0658 60 H20 -2.1352 0.9630 1.2752 H 1 noname 0.1343 61 H21 -0.1325 1.4632 -3.4874 H 1 noname 0.0854 62 H22 -4.5264 1.0690 1.7573 H 1 noname 0.0668 63 H23 -0.5074 -4.5189 3.2759 H 1 noname 0.0535 64 H24 -1.4631 -3.5642 2.1169 H 1 noname 0.0535 65 H25 -0.1204 -4.5801 1.5396 H 1 noname 0.0535 66 H26 -4.8657 -2.1513 -1.9703 H 1 noname 0.0668 67 H27 -7.7021 -0.8734 3.2940 H 1 noname 0.0535 68 H28 -6.8564 -2.0489 2.2590 H 1 noname 0.0535 69 H29 -5.9240 -0.8694 3.2118 H 1 noname 0.0535 70 H30 -9.7572 -0.7135 -0.2427 H 1 noname 0.2408 @BOND 1 1 34 1 2 2 6 1 3 2 7 1 4 2 8 2 5 2 9 2 6 3 22 1 7 3 23 1 8 4 24 1 9 4 35 1 10 5 36 1 11 5 40 1 12 6 37 1 13 7 70 1 14 10 15 1 15 10 16 1 16 10 19 1 17 11 17 1 18 11 18 1 19 11 21 1 20 12 29 1 21 12 32 1 22 12 60 1 23 13 27 1 24 13 31 2 25 14 39 3 26 15 17 1 27 15 41 1 28 15 42 1 29 16 18 1 30 16 43 1 31 16 44 1 32 17 47 1 33 17 48 1 34 18 45 1 35 18 46 1 36 19 20 1 37 19 49 1 38 19 50 1 39 20 22 1 40 20 51 1 41 20 52 1 42 21 53 1 43 21 54 1 44 21 55 1 45 22 56 1 46 22 57 1 47 23 24 2 48 23 25 1 49 24 28 1 50 25 27 2 51 25 58 1 52 26 27 1 53 26 28 2 54 26 29 1 55 28 59 1 56 29 30 2 57 30 31 1 58 30 39 1 59 31 61 1 60 32 33 2 61 32 34 1 62 33 36 1 63 33 62 1 64 34 38 2 65 35 63 1 66 35 64 1 67 35 65 1 68 36 37 2 69 37 38 1 70 38 66 1 71 40 67 1 72 40 68 1 73 40 69 1 @SUBSTRUCTURE 1 noname 1