@MOLECULE DB07249 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3125 4.1659 2.8784 Cl 1 noname -0.0808 2 C1 2.3904 3.0118 1.6505 C.2 1 noname -0.0147 3 C2 1.4085 3.0146 0.6198 C.2 1 noname 0.0402 4 C3 3.4373 2.0471 1.6578 C.2 1 noname -0.0285 5 N1 0.4408 3.9794 0.6575 N.3 1 noname 0.0232 6 C4 1.5045 2.0014 -0.3950 C.2 1 noname 0.0364 7 C5 3.5202 1.0703 0.6285 C.2 1 noname -0.0314 8 C6 -0.5526 3.9874 -0.2668 C.2 1 noname 0.0375 9 O1 0.6809 1.7892 -1.4424 O.3 1 noname -0.2408 10 C7 2.5403 1.0646 -0.3970 C.2 1 noname 0.0316 11 N2 -0.2451 4.5317 -1.4833 N.2 1 noname -0.2410 12 C8 -1.7322 3.2322 -0.0851 C.2 1 noname -0.0113 13 C9 1.2884 0.6827 -2.1175 C.3 1 noname 0.1588 14 O2 2.4702 0.2209 -1.4422 O.3 1 noname -0.2447 15 C10 -0.9750 4.2941 -2.6052 C.2 1 noname 0.0408 16 C11 -2.4491 2.9546 -1.3025 C.2 1 noname 0.0463 17 C12 -2.1640 2.7619 1.1908 C.2 1 noname 0.0266 18 N3 -2.0503 3.4709 -2.4954 N.2 1 noname -0.2507 19 C13 -3.6153 2.1623 -1.2696 C.2 1 noname 0.0381 20 C14 -3.3496 2.0012 1.2237 C.2 1 noname 0.0456 21 C15 -4.0360 1.6973 0.0086 C.2 1 noname 0.0602 22 O3 -3.8364 1.5599 2.4030 O.3 1 noname -0.2654 23 O4 -5.1778 0.9809 0.0780 O.3 1 noname -0.2606 24 C16 -4.7245 2.5286 2.9408 C.3 1 noname 0.0424 25 C17 -4.8870 -0.4186 -0.0256 C.3 1 noname 0.0547 26 C18 -6.2599 -1.0156 -0.2124 C.3 1 noname -0.0162 27 C19 -6.1322 -2.5348 -0.1678 C.3 1 noname 0.0004 28 N4 -7.4232 -3.1943 0.1339 N.3 1 noname -0.3031 29 C20 -7.3637 -4.6263 -0.3201 C.3 1 noname -0.0018 30 C21 -7.9404 -2.8940 1.5202 C.3 1 noname -0.0018 31 C22 -8.1406 -5.6664 0.5591 C.3 1 noname -0.0403 32 C23 -7.6451 -3.9925 2.5765 C.3 1 noname -0.0403 33 C24 -8.0934 -5.3956 2.0889 C.3 1 noname -0.0509 34 H1 4.1795 2.0563 2.4559 H 1 noname 0.0639 35 H2 0.4600 4.6916 1.3735 H 1 noname 0.1358 36 H3 4.3249 0.3350 0.6257 H 1 noname 0.0651 37 H4 0.5688 -0.1345 -2.0682 H 1 noname 0.0892 38 H5 1.6173 1.0616 -3.0851 H 1 noname 0.0892 39 H6 -0.7073 4.7477 -3.5595 H 1 noname 0.1062 40 H7 -1.6097 2.9754 2.1047 H 1 noname 0.0659 41 H8 -4.1615 1.9225 -2.1819 H 1 noname 0.0674 42 H9 -4.6887 2.4896 4.0295 H 1 noname 0.0535 43 H10 -4.4272 3.5213 2.6028 H 1 noname 0.0535 44 H11 -5.7393 2.3185 2.6028 H 1 noname 0.0535 45 H12 -4.3075 -0.5673 -0.9367 H 1 noname 0.0572 46 H13 -4.4857 -0.7429 0.9346 H 1 noname 0.0572 47 H14 -6.8544 -0.7166 0.6509 H 1 noname 0.0303 48 H15 -6.5862 -0.7488 -1.2176 H 1 noname 0.0303 49 H16 -5.8652 -2.8572 -1.1742 H 1 noname 0.0431 50 H17 -5.4781 -2.7706 0.6716 H 1 noname 0.0431 51 H18 -7.8559 -4.6238 -1.2926 H 1 noname 0.0430 52 H19 -6.3094 -4.8922 -0.2435 H 1 noname 0.0430 53 H20 -7.3925 -2.0084 1.8419 H 1 noname 0.0430 54 H21 -9.0248 -2.8563 1.4165 H 1 noname 0.0430 55 H22 -9.1893 -5.5664 0.2791 H 1 noname 0.0279 56 H23 -7.6268 -6.6171 0.4168 H 1 noname 0.0279 57 H24 -6.5606 -4.0363 2.6771 H 1 noname 0.0279 58 H25 -8.2638 -3.7581 3.4427 H 1 noname 0.0279 59 H26 -9.1272 -5.4887 2.4216 H 1 noname 0.0267 60 H27 -7.3345 -6.0786 2.4706 H 1 noname 0.0267 @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 1 8 6 9 1 9 6 10 2 10 7 10 1 11 8 11 2 12 8 12 1 13 9 13 1 14 10 14 1 15 11 15 1 16 12 16 1 17 12 17 2 18 13 14 1 19 15 18 2 20 16 19 2 21 16 18 1 22 17 20 1 23 19 21 1 24 20 22 1 25 20 21 2 26 21 23 1 27 22 24 1 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 4 34 1 39 5 35 1 40 7 36 1 41 13 37 1 42 13 38 1 43 15 39 1 44 17 40 1 45 19 41 1 46 24 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1