@MOLECULE DB01153 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3606 -3.3849 0.2152 Cl 1 noname -0.0782 2 C1 5.7590 -2.8674 -0.5739 C.2 1 noname 0.0103 3 C2 5.7764 -1.5979 -1.2347 C.2 1 noname -0.0052 4 C3 6.9247 -3.7003 -0.5802 C.2 1 noname 0.0089 5 C4 6.9728 -1.1445 -1.8848 C.2 1 noname -0.0279 6 C5 4.5479 -0.7916 -1.3204 C.3 1 noname 0.1005 7 C6 8.0884 -3.2232 -1.2672 C.2 1 noname -0.0019 8 C7 8.1378 -1.9544 -1.9266 C.2 1 noname -0.0213 9 O1 4.6734 0.4896 -0.6830 O.3 1 noname -0.3669 10 C8 4.1022 -0.7684 -2.8227 C.3 1 noname -0.0374 11 Cl2 9.4621 -4.2019 -1.3000 Cl 1 noname -0.0826 12 C9 3.3819 1.0699 -0.4355 C.3 1 noname 0.0741 13 N1 3.4731 -1.9413 -3.3462 N.3 1 noname -0.0438 14 C10 3.6421 2.4471 -0.0327 C.2 1 noname 0.0032 15 C11 3.2316 -2.0153 -4.6564 C.2 1 noname -0.0483 16 C12 2.9537 -3.0274 -2.7230 C.2 1 noname -0.0710 17 C13 4.1320 3.5235 -0.8475 C.2 1 noname 0.0014 18 C14 3.4596 2.6493 1.3411 C.2 1 noname 0.0287 19 N2 2.5366 -3.1402 -4.8701 N.2 1 noname -0.2421 20 C15 2.3425 -3.7938 -3.7077 C.2 1 noname 0.0082 21 C16 4.4438 4.6911 -0.0893 C.2 1 noname 0.0408 22 C17 4.3668 3.5449 -2.2678 C.2 1 noname -0.0356 23 S1 3.9632 4.3196 1.5613 S.3 1 noname -0.2029 24 C18 5.0475 5.8671 -0.6270 C.2 1 noname 0.0240 25 C19 4.9489 4.7185 -2.8436 C.2 1 noname -0.0440 26 Cl3 5.4429 7.1958 0.3344 Cl 1 noname -0.0727 27 C20 5.2936 5.8439 -2.0290 C.2 1 noname -0.0174 28 H1 6.9261 -4.6674 -0.0775 H 1 noname 0.0653 29 H2 6.9970 -0.1626 -2.3574 H 1 noname 0.0627 30 H3 3.7840 -1.2103 -0.6652 H 1 noname 0.0672 31 H4 9.0351 -1.6156 -2.4446 H 1 noname 0.0638 32 H5 3.3230 -0.0112 -2.9101 H 1 noname 0.0503 33 H6 5.0099 -0.6880 -3.4209 H 1 noname 0.0503 34 H7 2.8489 1.0952 -1.3860 H 1 noname 0.0618 35 H8 2.9490 0.5486 0.4183 H 1 noname 0.0618 36 H9 3.5435 -1.2927 -5.4105 H 1 noname 0.1015 37 H10 3.0145 -3.2396 -1.6556 H 1 noname 0.0808 38 H11 3.0835 1.8449 1.9732 H 1 noname 0.0743 39 H12 1.8080 -4.7364 -3.5896 H 1 noname 0.0853 40 H13 4.1093 2.6907 -2.8939 H 1 noname 0.0629 41 H14 5.1323 4.7557 -3.9174 H 1 noname 0.0623 42 H15 5.7597 6.7134 -2.4925 H 1 noname 0.0638 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 1 13 10 13 1 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 2 19 15 19 2 20 16 20 2 21 17 21 2 22 17 22 1 23 18 23 1 24 19 20 1 25 21 24 1 26 21 23 1 27 22 25 2 28 24 26 1 29 24 27 2 30 25 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 20 39 1 43 22 40 1 44 25 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1