@MOLECULE 58496428 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8953 -1.3712 -4.0037 Cl 1 noname -0.0729 2 O1 0.5578 -6.1279 -2.9251 O.2 1 noname -0.2650 3 O2 2.1536 -2.4244 2.0240 O.2 1 noname -0.2919 4 N1 1.9364 -4.5834 1.0694 N.3 1 noname 0.0287 5 N2 0.8407 -3.8676 -3.2689 N.3 1 noname -0.1561 6 N3 1.1572 -2.8523 -2.5207 N.3 1 noname -0.0078 7 N4 1.1080 -9.3935 2.3504 N.3 1 noname -0.1391 8 C1 1.3670 -4.6350 -1.2658 C.2 1 noname 0.0620 9 C2 1.6651 -5.3533 -0.0830 C.2 1 noname -0.0218 10 C3 1.4516 -3.2579 -1.2855 C.2 1 noname -0.0061 11 C4 0.9234 -4.9911 -2.5305 C.2 1 noname 0.1193 12 C5 1.6401 -6.7992 -0.1663 C.2 1 noname -0.0374 13 C6 1.7442 -2.5053 -0.1515 C.2 1 noname 0.0536 14 C7 1.9501 -3.1971 1.0419 C.2 1 noname 0.0494 15 C8 0.4063 -3.7756 -4.5557 C.2 1 noname 0.0181 16 C9 1.0536 -7.5257 0.8804 C.2 1 noname -0.0487 17 C10 2.2430 -5.1491 2.3711 C.3 1 noname -0.0003 18 C11 2.1910 -7.5562 -1.2546 C.2 1 noname -0.0721 19 C12 1.2664 -8.9008 1.0445 C.2 1 noname -0.0281 20 C13 2.1351 -8.9733 -1.2463 C.2 1 noname -0.0583 21 C14 1.7235 -9.6469 -0.0762 C.2 1 noname -0.0642 22 C15 -0.3789 -2.6710 -4.9859 C.2 1 noname 0.0162 23 C16 0.7209 -4.8189 -5.4746 C.2 1 noname -0.0211 24 C17 -0.8025 -2.6268 -6.3231 C.2 1 noname -0.0197 25 C18 0.2597 -4.7746 -6.7918 C.2 1 noname -0.0503 26 C19 2.2338 -9.8916 3.0674 C.3 1 noname -0.0087 27 C20 -0.1030 -9.2926 3.0900 C.3 1 noname -0.0087 28 C21 -0.4899 -3.6686 -7.2157 C.2 1 noname -0.0521 29 H1 1.1230 -1.9274 -2.7851 H 1 noname 0.1486 30 H2 1.7922 -1.4861 -0.1963 H 1 noname 0.0692 31 H3 0.5428 -7.0447 1.6293 H 1 noname 0.0646 32 H4 2.7731 -6.1002 2.3225 H 1 noname 0.0403 33 H5 1.3210 -5.2756 2.9386 H 1 noname 0.0403 34 H6 2.8094 -4.4104 2.9383 H 1 noname 0.0403 35 H7 2.6218 -7.1155 -2.0867 H 1 noname 0.0629 36 H8 2.4186 -9.4898 -2.0762 H 1 noname 0.0623 37 H9 1.8004 -10.6562 -0.0242 H 1 noname 0.0639 38 H10 1.2922 -5.6303 -5.2182 H 1 noname 0.0640 39 H11 -1.3453 -1.8287 -6.6478 H 1 noname 0.0638 40 H12 0.4871 -5.5433 -7.4289 H 1 noname 0.0623 41 H13 0.0312 -9.7485 4.0710 H 1 noname 0.0398 42 H14 1.9163 -10.2271 4.0547 H 1 noname 0.0398 43 H15 2.6704 -10.7285 2.5223 H 1 noname 0.0398 44 H16 2.9759 -9.1004 3.1736 H 1 noname 0.0398 45 H17 -0.8996 -9.8096 2.5550 H 1 noname 0.0398 46 H18 -0.3686 -8.2424 3.2108 H 1 noname 0.0398 47 H19 -0.8059 -3.6207 -8.1810 H 1 noname 0.0623 @BOND 1 1 22 1 2 2 11 2 3 3 14 2 4 4 9 1 5 4 14 1 6 4 17 1 7 5 6 1 8 5 11 1 9 5 15 1 10 6 10 1 11 6 29 1 12 7 19 1 13 7 26 1 14 7 27 1 15 8 9 2 16 8 10 1 17 8 11 1 18 9 12 1 19 10 13 2 20 12 16 2 21 12 18 1 22 13 14 1 23 13 30 1 24 15 22 1 25 15 23 2 26 16 19 1 27 16 31 1 28 17 32 1 29 17 33 1 30 17 34 1 31 18 20 2 32 18 35 1 33 19 21 2 34 20 21 1 35 20 36 1 36 21 37 1 37 22 24 2 38 23 25 1 39 23 38 1 40 24 28 1 41 24 39 1 42 25 28 2 43 25 40 1 44 26 42 1 45 26 43 1 46 26 44 1 47 27 41 1 48 27 45 1 49 27 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1