@MOLECULE DB04645 49 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.8099 -1.1259 1.9199 Cl 1 noname -0.0705 2 C1 0.4170 -0.1456 0.6044 C.2 1 noname 0.0384 3 C2 1.2238 -0.1453 -0.5276 C.2 1 noname 0.0216 4 C3 -0.7133 0.6619 0.6524 C.2 1 noname 0.0173 5 C4 2.3541 -0.9528 -0.5756 C.2 1 noname 0.0616 6 C5 0.9001 0.6624 -1.6115 C.2 1 noname 0.0026 7 C6 -1.0370 1.4696 -0.4315 C.2 1 noname 0.0125 8 O1 2.7548 -1.4026 -1.6709 O.2 1 noname -0.2867 9 N1 3.0143 -1.2490 0.5522 N.3 1 noname 0.0895 10 C7 -0.2303 1.4699 -1.5635 C.2 1 noname -0.0126 11 Cl2 -2.4089 2.4496 -0.3732 Cl 1 noname -0.0789 12 C8 4.1041 -2.0274 0.5059 C.2 1 noname 0.0788 13 O2 4.5048 -2.4773 -0.5893 O.2 1 noname -0.2672 14 N2 4.7642 -2.3237 1.6338 N.3 1 noname -0.1321 15 C9 5.8540 -3.1021 1.5875 C.2 1 noname -0.0208 16 C10 6.5388 -3.4094 2.7574 C.2 1 noname -0.0039 17 C11 6.2995 -3.6023 0.3695 C.2 1 noname -0.0486 18 C12 7.6692 -4.2169 2.7093 C.2 1 noname -0.0023 19 C13 6.0708 -2.8840 4.0366 C.3 1 noname 0.0170 20 C14 7.4299 -4.4098 0.3215 C.2 1 noname -0.0555 21 O3 8.3343 -4.5153 3.8456 O.3 1 noname -0.2746 22 C15 8.1147 -4.7171 1.4914 C.2 1 noname -0.0327 23 C16 7.7998 -5.7044 4.4085 C.3 1 noname 0.0534 24 C17 8.5536 -6.0426 5.6963 C.3 1 noname -0.0286 25 C18 7.9778 -7.3238 6.3028 C.3 1 noname -0.0417 26 C19 8.7315 -7.6620 7.5905 C.3 1 noname 0.0335 27 C20 8.1820 -8.8846 8.1693 C.2 1 noname 0.1348 28 O4 8.6565 -9.3413 9.2317 O.2 1 noname -0.2559 29 O5 7.1615 -9.5218 7.5570 O.3 1 noname -0.2189 30 H1 -1.3460 0.6617 1.5400 H 1 noname 0.0654 31 H2 1.5327 0.6626 -2.4991 H 1 noname 0.0631 32 H3 2.6906 -0.8856 1.4372 H 1 noname 0.1418 33 H4 -0.4841 2.1033 -2.4135 H 1 noname 0.0638 34 H5 4.4405 -1.9602 2.5187 H 1 noname 0.1385 35 H6 5.7625 -3.3613 -0.5479 H 1 noname 0.0639 36 H7 5.8273 -3.7121 4.7023 H 1 noname 0.0281 37 H8 6.8536 -2.2739 4.4871 H 1 noname 0.0281 38 H9 5.1820 -2.2739 3.8756 H 1 noname 0.0281 39 H10 7.7793 -4.8020 -0.6336 H 1 noname 0.0624 40 H11 9.0012 -5.3503 1.4537 H 1 noname 0.0650 41 H12 6.7703 -5.4636 4.6733 H 1 noname 0.0571 42 H13 8.0061 -6.4890 3.6805 H 1 noname 0.0571 43 H14 9.5817 -6.2645 5.4100 H 1 noname 0.0290 44 H15 8.3459 -5.2390 6.4028 H 1 noname 0.0290 45 H16 6.9497 -7.1020 6.5890 H 1 noname 0.0273 46 H17 8.1855 -8.1274 5.5962 H 1 noname 0.0273 47 H18 9.7607 -7.8957 7.3179 H 1 noname 0.0372 48 H19 8.5249 -6.8703 8.3106 H 1 noname 0.0372 49 H20 6.5713 -9.8903 8.2185 H 1 noname 0.2213 @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 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 12 13 2 14 12 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 16 19 1 20 17 20 2 21 18 21 1 22 18 22 2 23 20 22 1 24 21 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 2 30 27 29 1 31 4 30 1 32 6 31 1 33 9 32 1 34 10 33 1 35 14 34 1 36 17 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 29 49 1 @SUBSTRUCTURE 1 noname 1