@MOLECULE 72941780 50 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.6309 0.3383 3.4396 Cl 1 noname -0.0402 2 Cl2 1.8183 -1.8027 -0.7807 Cl 1 noname -0.0402 3 N1 3.7005 3.3464 0.7950 N.3 1 noname -0.2977 4 N2 5.1479 3.4444 4.1815 N.3 1 noname -0.3153 5 N3 6.0160 6.5892 -1.9546 N.3 1 noname -0.3153 6 N4 7.2786 5.1720 1.0918 N.3 1 noname -0.3153 7 N5 0.7208 -0.4632 1.2599 N.2 1 noname -0.1947 8 C1 4.2368 4.5313 0.1279 C.3 1 noname -0.0002 9 C2 3.8591 3.7122 2.2120 C.3 1 noname 0.0111 10 C3 4.4392 4.5806 -1.3994 C.3 1 noname -0.0278 11 C4 4.6375 2.6828 3.0369 C.3 1 noname 0.0080 12 C5 2.2645 3.2990 0.4695 C.3 1 noname 0.0237 13 C6 4.6496 6.0756 -1.6658 C.3 1 noname -0.0035 14 C7 6.6262 3.4459 4.1495 C.3 1 noname -0.0035 15 C8 7.3806 4.7120 3.6713 C.3 1 noname -0.0280 16 C9 6.9068 5.5443 2.4594 C.3 1 noname -0.0035 17 C10 7.1431 6.1556 -1.0995 C.3 1 noname 0.0078 18 C11 7.0453 6.4473 0.4033 C.3 1 noname 0.0078 19 C12 1.7227 1.9479 0.6363 C.2 1 noname -0.0106 20 C13 0.8796 1.8611 1.7756 C.2 1 noname 0.0115 21 C14 2.0610 0.8530 -0.2292 C.2 1 noname 0.0115 22 C15 0.3649 0.5800 2.0994 C.2 1 noname 0.0536 23 C16 1.5110 -0.4186 0.1335 C.2 1 noname 0.0536 24 H1 5.1540 4.8450 0.6263 H 1 noname 0.0431 25 H2 3.5412 5.3423 0.3436 H 1 noname 0.0431 26 H3 4.3508 4.6823 2.2841 H 1 noname 0.0443 27 H4 2.8770 3.8358 2.6685 H 1 noname 0.0443 28 H5 5.3442 4.0335 -1.6638 H 1 noname 0.0292 29 H6 3.5371 4.2311 -1.9015 H 1 noname 0.0292 30 H7 5.4744 2.3046 2.4498 H 1 noname 0.0441 31 H8 3.9639 1.8768 3.3281 H 1 noname 0.0441 32 H9 2.1141 3.6263 -0.5593 H 1 noname 0.0481 33 H10 1.7847 3.9626 1.1889 H 1 noname 0.0481 34 H11 4.2076 6.6549 -0.8550 H 1 noname 0.0428 35 H12 4.0776 6.3236 -2.5599 H 1 noname 0.0428 36 H13 6.9784 2.5798 3.5893 H 1 noname 0.0428 37 H14 6.9683 3.3026 5.1745 H 1 noname 0.0428 38 H15 8.4410 4.4840 3.5633 H 1 noname 0.0292 39 H16 7.2504 5.4016 4.5053 H 1 noname 0.0292 40 H17 4.8263 3.0114 5.0495 H 1 noname 0.1222 41 H18 5.8277 5.6873 2.5164 H 1 noname 0.0428 42 H19 7.3403 6.5369 2.5807 H 1 noname 0.0428 43 H20 7.3267 5.0921 -1.2520 H 1 noname 0.0441 44 H21 8.0489 6.6432 -1.4600 H 1 noname 0.0441 45 H22 5.9942 7.6100 -1.9978 H 1 noname 0.1222 46 H23 7.8200 7.1599 0.6862 H 1 noname 0.0441 47 H24 6.0615 6.8198 0.6885 H 1 noname 0.0441 48 H25 8.2744 4.9445 1.0594 H 1 noname 0.1222 49 H26 0.6543 2.6832 2.3358 H 1 noname 0.0658 50 H27 2.6550 0.9733 -1.0496 H 1 noname 0.0658 @BOND 1 1 22 1 2 2 23 1 3 3 8 1 4 3 9 1 5 3 12 1 6 4 11 1 7 4 14 1 8 4 40 1 9 5 13 1 10 5 17 1 11 5 45 1 12 6 16 1 13 6 18 1 14 6 48 1 15 7 22 2 16 7 23 1 17 8 10 1 18 8 24 1 19 8 25 1 20 9 11 1 21 9 26 1 22 9 27 1 23 10 13 1 24 10 28 1 25 10 29 1 26 11 30 1 27 11 31 1 28 12 19 1 29 12 32 1 30 12 33 1 31 13 34 1 32 13 35 1 33 14 15 1 34 14 36 1 35 14 37 1 36 15 16 1 37 15 38 1 38 15 39 1 39 16 41 1 40 16 42 1 41 17 18 1 42 17 43 1 43 17 44 1 44 18 46 1 45 18 47 1 46 19 20 2 47 19 21 1 48 20 22 1 49 20 49 1 50 21 23 2 51 21 50 1 @SUBSTRUCTURE 1 noname 1