@MOLECULE 118796505 45 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.2886 3.1024 -1.3023 Cl 1 noname -0.0700 2 O1 0.6250 0.1717 1.8158 O.3 1 noname -0.2781 3 O2 1.5122 1.9217 -3.3009 O.3 1 noname -0.2715 4 O3 -8.6379 -4.1368 1.6381 O.3 1 noname -0.2774 5 N1 -3.3527 -1.1019 0.3381 N.3 1 noname -0.3123 6 C1 -0.9877 -0.8574 -0.2242 C.3 1 noname 0.0263 7 C2 -2.2979 -0.1251 0.0722 C.3 1 noname -0.0003 8 C3 0.0657 0.1180 -0.4897 C.2 1 noname -0.0149 9 C4 -4.6048 -0.4021 0.6213 C.3 1 noname 0.0206 10 C5 0.8436 0.6028 0.5553 C.2 1 noname -0.0079 11 C6 -5.6582 -1.3775 0.8869 C.2 1 noname -0.0600 12 C7 0.2908 0.5619 -1.7876 C.2 1 noname -0.0153 13 C8 1.2936 1.4906 -2.0404 C.2 1 noname 0.0162 14 C9 1.8464 1.5315 0.3024 C.2 1 noname 0.0085 15 C10 2.0715 1.9754 -0.9954 C.2 1 noname 0.0147 16 C11 -6.9460 -0.9464 1.1832 C.2 1 noname -0.0436 17 C12 -5.3732 -2.7373 0.8434 C.2 1 noname -0.0436 18 C13 -7.9488 -1.8750 1.4361 C.2 1 noname -0.0285 19 C14 -6.3761 -3.6660 1.0962 C.2 1 noname -0.0285 20 C15 -7.6639 -3.2348 1.3926 C.2 1 noname 0.0000 21 C16 1.4229 -0.9754 2.0688 C.3 1 noname 0.0423 22 C17 0.7143 3.0687 -3.5539 C.3 1 noname 0.0424 23 C18 -9.2868 -4.4757 0.4214 C.3 1 noname 0.0423 24 H1 -1.1185 -1.4975 -1.0967 H 1 noname 0.0330 25 H2 -0.7098 -1.4673 0.6355 H 1 noname 0.0330 26 H3 -2.5758 0.4848 -0.7874 H 1 noname 0.0431 27 H4 -2.1671 0.5150 0.9447 H 1 noname 0.0431 28 H5 -3.0922 -1.6737 1.1441 H 1 noname 0.1225 29 H6 -4.8826 0.2078 -0.2383 H 1 noname 0.0478 30 H7 -4.4739 0.2380 1.4938 H 1 noname 0.0478 31 H8 -0.2800 0.2062 -2.5544 H 1 noname 0.0654 32 H9 2.4172 1.8872 1.0693 H 1 noname 0.0666 33 H10 -7.1550 0.0514 1.2151 H 1 noname 0.0626 34 H11 -4.4282 -3.0537 0.6260 H 1 noname 0.0626 35 H12 -8.8938 -1.5587 1.6535 H 1 noname 0.0650 36 H13 -6.1670 -4.6638 1.0643 H 1 noname 0.0650 37 H14 1.2464 -1.3234 3.0865 H 1 noname 0.0535 38 H15 1.1591 -1.7640 1.3642 H 1 noname 0.0535 39 H16 2.4757 -0.7191 1.9498 H 1 noname 0.0535 40 H17 0.8908 3.4168 -4.5717 H 1 noname 0.0535 41 H18 -0.3385 2.8124 -3.4350 H 1 noname 0.0535 42 H19 0.9781 3.8574 -2.8493 H 1 noname 0.0535 43 H20 -10.0733 -5.2040 0.6197 H 1 noname 0.0535 44 H21 -9.7241 -3.5797 -0.0191 H 1 noname 0.0535 45 H22 -8.5613 -4.9038 -0.2703 H 1 noname 0.0535 @BOND 1 1 15 1 2 2 10 1 3 2 21 1 4 3 13 1 5 3 22 1 6 4 20 1 7 4 23 1 8 5 7 1 9 5 9 1 10 5 28 1 11 6 7 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 26 1 16 7 27 1 17 8 10 1 18 8 12 2 19 9 11 1 20 9 29 1 21 9 30 1 22 10 14 2 23 11 16 2 24 11 17 1 25 12 13 1 26 12 31 1 27 13 15 2 28 14 15 1 29 14 32 1 30 16 18 1 31 16 33 1 32 17 19 2 33 17 34 1 34 18 20 2 35 18 35 1 36 19 20 1 37 19 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1