@MOLECULE 174720 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.7997 -3.1941 -4.0212 Cl 1 noname -0.0829 2 C1 4.6311 -2.3616 -3.1338 C.2 1 noname -0.0034 3 C2 5.0508 -1.6199 -1.9838 C.2 1 noname -0.0190 4 C3 3.2702 -2.4320 -3.5678 C.2 1 noname -0.0190 5 C4 4.0588 -0.9235 -1.2360 C.2 1 noname -0.0233 6 C5 2.2942 -1.7255 -2.8130 C.2 1 noname -0.0233 7 C6 2.6730 -0.9678 -1.6351 C.2 1 noname -0.0262 8 C7 1.7161 -0.2821 -0.8304 C.2 1 noname 0.0303 9 N1 2.0978 0.8398 -0.1117 N.2 1 noname -0.2032 10 C8 0.3823 -0.7702 -0.7055 C.2 1 noname -0.0091 11 C9 1.2732 1.5035 0.7329 C.2 1 noname 0.0513 12 C10 -0.5197 -0.1064 0.1263 C.2 1 noname -0.0134 13 N2 1.7050 2.5601 1.5059 N.2 1 noname -0.2307 14 C11 -0.0621 1.0345 0.8404 C.2 1 noname -0.0111 15 C12 0.8801 3.1959 2.3800 C.2 1 noname 0.0951 16 C13 -0.8787 1.7453 1.7213 C.2 1 noname 0.0565 17 N3 -0.3933 2.7678 2.4373 N.2 1 noname -0.2373 18 N4 1.1919 4.2079 3.2513 N.3 1 noname -0.0578 19 N5 -2.1311 1.4465 2.0104 N.3 1 noname -0.0853 20 C14 2.3885 4.1386 4.0573 C.3 1 noname 0.0067 21 C15 0.2581 5.3008 3.4693 C.3 1 noname 0.0067 22 C16 -3.1816 2.0649 1.2303 C.3 1 noname 0.0365 23 C17 -2.2451 0.7262 3.2537 C.3 1 noname 0.0284 24 C18 2.1906 4.4749 5.5763 C.3 1 noname -0.0287 25 C19 -0.3164 5.2344 4.9157 C.3 1 noname -0.0287 26 C20 -4.4402 2.1909 2.1236 C.3 1 noname 0.0625 27 C21 -3.5017 1.1867 0.0191 C.3 1 noname -0.0469 28 C22 -2.9972 1.7544 4.1444 C.3 1 noname 0.0599 29 C23 0.7483 4.9006 6.0084 C.3 1 noname 0.0349 30 O1 -4.1911 2.3568 3.5447 O.3 1 noname -0.3783 31 C24 0.2040 3.9087 6.9312 C.2 1 noname 0.0341 32 O2 -0.1293 4.2472 8.0874 O.2 1 noname -0.2974 33 N6 0.0618 2.6354 6.5386 N.3 1 noname -0.0899 34 H1 6.0986 -1.5864 -1.6853 H 1 noname 0.0638 35 H2 2.9850 -3.0075 -4.4485 H 1 noname 0.0638 36 H3 4.3609 -0.3552 -0.3562 H 1 noname 0.0630 37 H4 1.2544 -1.7649 -3.1378 H 1 noname 0.0630 38 H5 0.0505 -1.6551 -1.2486 H 1 noname 0.0645 39 H6 -1.5448 -0.4662 0.2150 H 1 noname 0.0632 40 H7 2.6849 3.0914 3.9961 H 1 noname 0.0436 41 H8 3.0316 4.9124 3.6381 H 1 noname 0.0436 42 H9 0.8528 6.2107 3.3878 H 1 noname 0.0436 43 H10 -0.5635 5.1228 2.7754 H 1 noname 0.0436 44 H11 -2.8077 3.0351 0.9032 H 1 noname 0.0492 45 H12 -2.8874 -0.1354 3.0717 H 1 noname 0.0459 46 H13 -1.2356 0.5818 3.6387 H 1 noname 0.0459 47 H14 2.3855 3.5425 6.1062 H 1 noname 0.0287 48 H15 2.8155 5.3484 5.7624 H 1 noname 0.0287 49 H16 -0.6682 6.2412 5.1407 H 1 noname 0.0287 50 H17 -1.0167 4.3992 4.9176 H 1 noname 0.0287 51 H18 -4.9400 3.1145 1.8317 H 1 noname 0.0582 52 H19 -4.9688 1.2401 2.0555 H 1 noname 0.0582 53 H20 -3.4270 0.1366 0.3017 H 1 noname 0.0247 54 H21 -4.5136 1.3989 -0.3263 H 1 noname 0.0247 55 H22 -2.7927 1.3989 -0.7811 H 1 noname 0.0247 56 H23 -3.3775 1.2027 5.0041 H 1 noname 0.0580 57 H24 -2.3181 2.5940 4.2926 H 1 noname 0.0580 58 H25 0.8933 5.8449 6.5331 H 1 noname 0.0398 59 H26 -0.8611 2.2526 6.3907 H 1 noname 0.1271 60 H27 0.8775 2.0584 6.3907 H 1 noname 0.1271 @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 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 18 20 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 1 32 25 29 1 33 26 30 1 34 28 30 1 35 29 31 1 36 31 32 2 37 31 33 1 38 3 34 1 39 4 35 1 40 5 36 1 41 6 37 1 42 10 38 1 43 12 39 1 44 20 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 33 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1