@MOLECULE 68109743 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.8405 1.7600 -0.1159 Cl 1 noname -0.0581 2 S1 -5.4922 2.8030 3.0901 S 1 noname -0.0253 3 O1 6.3653 4.3872 -1.4565 O.3 1 noname -0.2383 4 O2 -3.7275 4.6880 1.7629 O.2 1 noname -0.2840 5 O3 -6.0229 1.4131 3.6511 O.2 1 noname -0.1881 6 O4 -6.6936 3.5949 2.4136 O.2 1 noname -0.1881 7 N1 1.6460 1.8393 0.0410 N.3 1 noname -0.0106 8 N2 1.4500 0.5417 0.1294 N.2 1 noname -0.3081 9 N3 4.0234 4.2934 -1.4166 N.2 1 noname -0.2158 10 N4 -4.2917 2.5245 1.9483 N.3 1 noname 0.1317 11 C1 0.4977 2.4656 0.4289 C.2 1 noname -0.0342 12 C2 -0.4400 1.4510 0.7364 C.2 1 noname 0.0194 13 C3 0.2007 0.2289 0.5471 C.2 1 noname 0.0437 14 C4 8.0333 5.9898 -0.7819 C.3 1 noname -0.0229 15 C5 -1.7694 1.7508 1.1531 C.2 1 noname 0.0150 16 C6 2.8217 2.4486 -0.3841 C.2 1 noname 0.0141 17 C7 0.1300 3.8657 0.5507 C.2 1 noname -0.0166 18 C8 -2.1168 3.1442 1.2584 C.2 1 noname -0.0012 19 C9 6.7557 5.2432 -0.3929 C.3 1 noname 0.0574 20 C10 -1.1895 4.1881 0.9617 C.2 1 noname -0.0045 21 C11 -0.3560 -1.1047 0.7549 C.3 1 noname 0.0463 22 C12 8.4539 6.9121 0.3641 C.3 1 noname -0.0606 23 C13 9.1491 4.9806 -1.0601 C.3 1 noname -0.0606 24 C14 4.1049 1.8725 -0.0938 C.2 1 noname 0.0131 25 C15 2.8330 3.6930 -1.0981 C.2 1 noname 0.0174 26 C16 5.2380 3.7285 -1.1133 C.2 1 noname 0.0611 27 C17 -3.4019 3.4852 1.6638 C.2 1 noname 0.0679 28 C18 5.3515 2.4779 -0.4526 C.2 1 noname 0.0500 29 C19 -4.8177 3.7784 4.4442 C.3 1 noname 0.0606 30 H1 7.8489 6.5835 -1.6772 H 1 noname 0.0320 31 H2 -2.4420 1.0143 1.3663 H 1 noname 0.0638 32 H3 0.8058 4.6015 0.3452 H 1 noname 0.0643 33 H4 5.9608 5.9622 -0.1947 H 1 noname 0.0575 34 H5 6.9401 4.6495 0.5024 H 1 noname 0.0575 35 H6 -1.4747 5.1639 1.0450 H 1 noname 0.0631 36 H7 -0.3263 -1.6609 -0.1820 H 1 noname 0.0296 37 H8 -1.3883 -1.0187 1.0939 H 1 noname 0.0296 38 H9 0.2312 -1.6302 1.5081 H 1 noname 0.0296 39 H10 9.3641 7.4440 0.0870 H 1 noname 0.0234 40 H11 7.6590 7.6311 0.5623 H 1 noname 0.0234 41 H12 8.6383 6.3184 1.2594 H 1 noname 0.0234 42 H13 10.0593 5.5124 -1.3371 H 1 noname 0.0234 43 H14 8.8494 4.3235 -1.8765 H 1 noname 0.0234 44 H15 9.3335 4.3868 -0.1648 H 1 noname 0.0234 45 H16 4.1295 0.9788 0.3972 H 1 noname 0.0660 46 H17 1.9531 4.1319 -1.3694 H 1 noname 0.0861 47 H18 -4.2427 1.6684 1.4951 H 1 noname 0.1535 48 H19 -5.6344 4.2004 5.0300 H 1 noname 0.0440 49 H20 -4.2052 3.1406 5.0815 H 1 noname 0.0440 50 H21 -4.2052 4.5849 4.0412 H 1 noname 0.0440 @BOND 1 1 28 1 2 2 5 2 3 2 6 2 4 2 10 1 5 2 29 1 6 3 19 1 7 3 26 1 8 4 27 2 9 7 8 1 10 7 11 1 11 7 16 1 12 8 13 2 13 9 25 2 14 9 26 1 15 10 27 1 16 10 47 1 17 11 12 2 18 11 17 1 19 12 13 1 20 12 15 1 21 13 21 1 22 14 19 1 23 14 22 1 24 14 23 1 25 14 30 1 26 15 18 2 27 15 31 1 28 16 24 2 29 16 25 1 30 17 20 2 31 17 32 1 32 18 20 1 33 18 27 1 34 19 33 1 35 19 34 1 36 20 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 28 1 47 24 45 1 48 25 46 1 49 26 28 2 50 29 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1