@MOLECULE 75124296 49 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.1846 -0.8966 4.3519 Cl 1 noname -0.0856 2 O1 4.3580 3.3987 -1.2981 O.3 1 noname -0.3786 3 N1 1.6160 0.5449 -0.4210 N.2 1 noname -0.2628 4 N2 3.5357 1.2785 0.3518 N.3 1 noname -0.1188 5 C1 0.6210 -0.3688 -0.3379 C.3 1 noname 0.0727 6 C2 0.5537 -1.2584 -1.6335 C.3 1 noname -0.0150 7 C3 -1.2778 0.0002 -1.8299 C.3 1 noname -0.0318 8 C4 -0.7293 0.4374 -0.4244 C.3 1 noname 0.0301 9 C5 -0.9309 -1.4839 -1.9011 C.3 1 noname -0.0446 10 C6 0.7857 -0.5130 -2.9743 C.3 1 noname -0.0478 11 C7 -0.4415 0.4278 -3.0631 C.3 1 noname -0.0494 12 C8 1.0625 -1.1190 0.9675 C.3 1 noname -0.0203 13 C9 -1.6696 0.1502 0.7259 C.2 1 noname -0.0496 14 C10 2.3509 -0.4854 1.4834 C.3 1 noname 0.0022 15 C11 2.5107 0.5040 0.4851 C.2 1 noname -0.0670 16 C12 -2.0572 1.1707 1.6551 C.2 1 noname -0.0491 17 C13 -2.1308 -1.2049 0.9466 C.2 1 noname -0.0491 18 C14 3.6038 2.5519 1.0182 C.3 1 noname 0.0278 19 C15 4.4444 0.9104 -0.6950 C.3 1 noname 0.0278 20 C16 -2.8645 0.8482 2.7994 C.2 1 noname -0.0269 21 C17 -2.9188 -1.5542 2.0784 C.2 1 noname -0.0269 22 C18 -3.2650 -0.5096 2.9915 C.2 1 noname -0.0170 23 C19 4.2894 3.6621 0.1358 C.3 1 noname 0.0599 24 C20 4.3800 2.0213 -1.7893 C.3 1 noname 0.0599 25 H1 1.1013 -2.2018 -1.5501 H 1 noname 0.0328 26 H2 -2.3429 0.2171 -1.9601 H 1 noname 0.0310 27 H3 -0.5514 1.5263 -0.5035 H 1 noname 0.0380 28 H4 -1.3782 -2.0026 -1.0532 H 1 noname 0.0273 29 H5 -1.1694 -1.9781 -2.8428 H 1 noname 0.0273 30 H6 0.7562 -1.2274 -3.7970 H 1 noname 0.0270 31 H7 1.7384 0.0151 -3.0155 H 1 noname 0.0270 32 H8 -1.0001 0.2113 -3.9738 H 1 noname 0.0270 33 H9 -0.1885 1.4850 -2.9835 H 1 noname 0.0270 34 H10 0.2826 -1.0233 1.7230 H 1 noname 0.0296 35 H11 1.3513 -2.1350 0.6983 H 1 noname 0.0296 36 H12 2.1607 -0.0055 2.4434 H 1 noname 0.0343 37 H13 3.2313 -1.1269 1.5225 H 1 noname 0.0343 38 H14 -1.7576 2.1337 1.5028 H 1 noname 0.0626 39 H15 -1.8838 -1.9289 0.2718 H 1 noname 0.0626 40 H16 4.1359 -0.0422 -1.1257 H 1 noname 0.0459 41 H17 5.4583 0.9285 -0.2951 H 1 noname 0.0459 42 H18 2.5987 2.8736 1.2907 H 1 noname 0.0459 43 H19 4.1632 2.4570 1.9489 H 1 noname 0.0459 44 H20 -3.1453 1.5729 3.4600 H 1 noname 0.0638 45 H21 -3.2256 -2.5146 2.2329 H 1 noname 0.0638 46 H22 3.5151 1.8502 -2.4302 H 1 noname 0.0579 47 H23 5.2266 1.9008 -2.4653 H 1 noname 0.0579 48 H24 3.7950 4.6185 0.3063 H 1 noname 0.0579 49 H25 5.3257 3.6977 0.4719 H 1 noname 0.0579 @BOND 1 1 22 1 2 2 23 1 3 2 24 1 4 5 3 1 5 3 15 2 6 4 15 1 7 4 18 1 8 4 19 1 9 5 6 1 10 5 8 1 11 5 12 1 12 6 9 1 13 6 10 1 14 6 25 1 15 7 8 1 16 7 9 1 17 7 11 1 18 7 26 1 19 8 13 1 20 8 27 1 21 9 28 1 22 9 29 1 23 10 11 1 24 10 30 1 25 10 31 1 26 11 32 1 27 11 33 1 28 12 14 1 29 12 34 1 30 12 35 1 31 13 16 2 32 13 17 1 33 14 15 1 34 14 36 1 35 14 37 1 36 16 20 1 37 16 38 1 38 17 21 2 39 17 39 1 40 18 23 1 41 18 42 1 42 18 43 1 43 19 24 1 44 19 40 1 45 19 41 1 46 20 22 2 47 20 44 1 48 21 22 1 49 21 45 1 50 23 48 1 51 23 49 1 52 24 46 1 53 24 47 1 @SUBSTRUCTURE 1 noname 1