@MOLECULE 222670 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8127 0.8709 -1.9928 Cl 1 noname -0.0310 2 C1 1.9104 1.1351 -0.5921 C.2 1 noname 0.0722 3 N1 1.7333 0.1225 0.3236 N.2 1 noname -0.2263 4 C2 1.3277 2.3978 -0.3450 C.2 1 noname 0.0397 5 C3 1.0296 0.2744 1.4920 C.2 1 noname 0.0708 6 S1 1.5199 3.7078 -1.4585 S.3 1 noname -0.0899 7 C4 0.5815 2.5513 0.8462 C.2 1 noname 0.0658 8 N2 0.4823 1.5113 1.7194 N.2 1 noname -0.2309 9 C5 0.8158 -0.7664 2.4197 C.2 1 noname -0.0180 10 C6 0.1817 3.6738 -2.6618 C.3 1 noname -0.0134 11 N3 -0.1611 3.6311 1.2018 N.3 1 noname -0.0856 12 C7 -0.0228 -0.4740 3.5444 C.2 1 noname -0.0123 13 C8 1.3933 -2.0669 2.2194 C.2 1 noname -0.0123 14 C9 0.4361 4.7375 1.9284 C.3 1 noname 0.0282 15 C10 -1.5933 3.5271 0.9954 C.3 1 noname 0.0282 16 C11 -0.2944 -1.4681 4.4896 C.2 1 noname -0.0219 17 C12 1.1328 -3.0799 3.1622 C.2 1 noname -0.0219 18 C13 -0.4900 5.2705 3.0625 C.3 1 noname 0.0599 19 C14 -2.2848 3.5813 2.3910 C.3 1 noname 0.0599 20 C15 0.3221 -2.7631 4.2873 C.2 1 noname -0.0038 21 O1 -1.6041 4.3898 3.4038 O.3 1 noname -0.3786 22 N4 0.2537 -3.8030 5.1715 N.3 1 noname -0.1228 23 C16 0.1404 -3.5377 6.5697 C.2 1 noname 0.1273 24 O2 0.1509 -2.3454 6.9451 O.2 1 noname -0.2530 25 N5 0.0172 -4.5436 7.5539 N.3 1 noname -0.0875 26 C17 -0.6316 -4.2608 8.7113 C.2 1 noname 0.1027 27 N6 -0.7131 -5.2045 9.6464 N.2 1 noname -0.1239 28 C18 -1.3168 -3.1350 9.1901 C.2 1 noname 0.0775 29 O3 -1.3814 -4.7550 10.6633 O.3 1 noname -0.3086 30 C19 -1.7822 -3.4786 10.4390 C.2 1 noname 0.0970 31 H1 -0.7752 3.6494 -2.1404 H 1 noname 0.0347 32 H2 0.2323 4.5653 -3.2868 H 1 noname 0.0347 33 H3 0.2776 2.7859 -3.2868 H 1 noname 0.0347 34 H4 -0.4588 0.5154 3.6825 H 1 noname 0.0630 35 H5 2.0249 -2.2835 1.3579 H 1 noname 0.0630 36 H6 1.3222 4.3147 2.4019 H 1 noname 0.0459 37 H7 0.5396 5.5329 1.1903 H 1 noname 0.0459 38 H8 -1.8798 4.4184 0.4371 H 1 noname 0.0459 39 H9 -1.7623 2.5387 0.5683 H 1 noname 0.0459 40 H10 -0.9476 -1.2468 5.3337 H 1 noname 0.0639 41 H11 1.5462 -4.0791 3.0251 H 1 noname 0.0639 42 H12 0.1116 5.3103 3.9705 H 1 noname 0.0580 43 H13 -0.9661 6.1750 2.6840 H 1 noname 0.0580 44 H14 -3.2414 4.0837 2.2470 H 1 noname 0.0580 45 H15 -2.2562 2.5689 2.7939 H 1 noname 0.0580 46 H16 0.2860 -4.7423 4.8017 H 1 noname 0.1385 47 H17 0.3957 -5.4716 7.4291 H 1 noname 0.1401 48 H18 -1.4600 -2.1779 8.6885 H 1 noname 0.0679 49 H19 -2.3601 -2.8565 11.1225 H 1 noname 0.0925 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 30 1 34 10 31 1 35 10 32 1 36 10 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 22 46 1 50 25 47 1 51 28 48 1 52 30 49 1 @SUBSTRUCTURE 1 noname 1