@MOLECULE 50394172 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.2586 1.7574 7.0543 Cl 1 noname -0.0902 2 C1 -1.6927 2.0224 5.4458 C.2 1 noname -0.0330 3 C2 -2.9389 2.5576 5.1413 C.2 1 noname -0.0264 4 C3 -0.8042 1.7055 4.4249 C.2 1 noname -0.0264 5 C4 -3.2965 2.7759 3.8160 C.2 1 noname -0.0437 6 C5 -1.1619 1.9238 3.0995 C.2 1 noname -0.0437 7 C6 -2.4080 2.4590 2.7951 C.2 1 noname -0.0242 8 N1 -2.7528 2.6695 1.5174 N.3 1 noname 0.0302 9 C7 -1.7476 2.2925 0.7156 C.2 1 noname 0.0891 10 N2 -1.6417 1.0168 0.2199 N.2 1 noname -0.2202 11 N3 -0.7526 3.1532 0.3324 N.2 1 noname -0.2331 12 C8 -0.6218 0.5868 -0.6160 C.2 1 noname 0.0290 13 C9 0.3053 2.8182 -0.4766 C.2 1 noname 0.0129 14 C10 -0.6515 -0.7753 -1.1073 C.2 1 noname -0.0140 15 C11 0.4225 1.5056 -0.9865 C.2 1 noname -0.0161 16 C12 -1.2275 -1.8118 -0.2994 C.2 1 noname -0.0083 17 C13 -0.1268 -1.1092 -2.4062 C.2 1 noname -0.0330 18 C14 -1.2429 -3.1391 -0.8069 C.2 1 noname 0.0327 19 C15 -0.1713 -2.4318 -2.9068 C.2 1 noname 0.0004 20 N4 -0.7300 -3.3533 -2.0727 N.2 1 noname -0.2568 21 N5 -1.6307 -4.2428 -0.0892 N.3 1 noname -0.0954 22 C16 -3.0149 -4.6896 0.0051 C.3 1 noname 0.0281 23 C17 -0.5679 -5.0532 0.4686 C.3 1 noname 0.0281 24 C18 -3.1508 -6.2235 -0.2672 C.3 1 noname 0.0599 25 C19 -0.6083 -6.4644 -0.2209 C.3 1 noname 0.0599 26 O1 -1.9320 -6.9322 -0.6260 O.3 1 noname -0.3786 27 H1 -3.6356 2.8061 5.9419 H 1 noname 0.0638 28 H2 0.1730 1.2858 4.6636 H 1 noname 0.0638 29 H3 -4.2738 3.1956 3.5773 H 1 noname 0.0639 30 H4 -0.4651 1.6753 2.2990 H 1 noname 0.0639 31 H5 -3.6341 3.0530 1.2069 H 1 noname 0.1373 32 H6 1.0434 3.5852 -0.7114 H 1 noname 0.0841 33 H7 1.2611 1.2213 -1.6220 H 1 noname 0.0661 34 H8 -1.6464 -1.5945 0.6832 H 1 noname 0.0663 35 H9 0.3187 -0.3353 -3.0313 H 1 noname 0.0645 36 H10 0.2061 -2.7260 -3.8861 H 1 noname 0.0840 37 H11 -3.2974 -4.5140 1.0431 H 1 noname 0.0459 38 H12 -3.5350 -4.1663 -0.7973 H 1 noname 0.0459 39 H13 0.3600 -4.5578 0.1827 H 1 noname 0.0459 40 H14 -0.8164 -5.1786 1.5224 H 1 noname 0.0459 41 H15 -3.4496 -6.6833 0.6748 H 1 noname 0.0580 42 H16 -3.7814 -6.3300 -1.1498 H 1 noname 0.0580 43 H17 -0.0624 -6.3734 -1.1599 H 1 noname 0.0580 44 H18 -0.2897 -7.1909 0.5266 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 15 1 17 14 16 2 18 14 17 1 19 16 18 1 20 17 19 2 21 18 20 2 22 18 21 1 23 19 20 1 24 21 22 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 13 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1