@MOLECULE 125475 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.5796 -0.0648 -6.9577 Cl 1 noname -0.0431 2 C1 -5.4355 -1.5953 -6.2628 C.2 1 noname 0.0266 3 N1 -6.5788 -2.3006 -5.9459 N.2 1 noname -0.2252 4 C2 -4.1399 -2.1260 -6.0185 C.2 1 noname 0.0380 5 C3 -6.5777 -3.5553 -5.3761 C.2 1 noname -0.0089 6 N2 -3.0188 -1.4546 -6.3148 N.3 1 noname 0.0969 7 C4 -4.1229 -3.4207 -5.4371 C.2 1 noname -0.0146 8 C5 -5.3207 -4.1511 -5.1046 C.2 1 noname 0.0054 9 S1 -2.5569 -0.5252 -4.9937 S 1 noname -0.0402 10 N3 -5.3438 -5.4092 -4.5788 N.3 1 noname 0.0142 11 O1 -1.7429 0.7444 -5.4975 O.2 1 noname -0.1907 12 O2 -1.6394 -1.3944 -4.0290 O.2 1 noname -0.1907 13 C6 -4.0222 0.0174 -4.1002 C.3 1 noname 0.0605 14 C7 -4.2381 -6.0707 -4.1793 C.2 1 noname 0.0551 15 N4 -3.4982 -5.3825 -3.2580 N.2 1 noname -0.2478 16 C8 -3.7782 -7.2734 -4.7928 C.2 1 noname 0.0053 17 C9 -2.2417 -5.7518 -2.9309 C.2 1 noname 0.0138 18 C10 -4.5536 -7.9591 -5.7848 C.2 1 noname 0.0642 19 C11 -2.4769 -7.6927 -4.3980 C.2 1 noname -0.0052 20 C12 -1.6842 -6.9211 -3.5054 C.2 1 noname -0.0312 21 N5 -5.9184 -7.9489 -5.6763 N.2 1 noname -0.2501 22 C13 -4.0096 -8.6669 -6.8966 C.2 1 noname 0.0373 23 C14 -0.2596 -7.3016 -3.2690 C.3 1 noname 0.0338 24 C15 -6.7861 -8.5838 -6.5260 C.2 1 noname 0.0550 25 N6 -2.7676 -8.8757 -7.3490 N.2 1 noname -0.2203 26 C16 -4.8971 -9.3177 -7.7493 C.2 1 noname 0.1148 27 N7 0.7216 -6.6590 -4.2545 N.3 1 noname -0.2919 28 C17 0.1306 -7.2635 -1.7530 C.3 1 noname -0.0453 29 N8 -6.2479 -9.2800 -7.5686 N.2 1 noname -0.2291 30 C18 -8.2304 -8.5178 -6.3234 C.3 1 noname 0.0663 31 C19 -2.8861 -9.6509 -8.4470 C.2 1 noname -0.0476 32 N9 -4.1822 -9.9311 -8.7019 N.3 1 noname 0.0020 33 C20 0.3235 -6.5229 -5.7350 C.3 1 noname 0.0225 34 C21 2.1532 -7.1242 -4.0588 C.3 1 noname 0.0225 35 C22 1.3867 -6.8800 -6.8232 C.3 1 noname 0.0595 36 C23 2.5655 -8.2433 -5.0451 C.3 1 noname 0.0595 37 O3 2.3646 -7.9000 -6.4513 O.3 1 noname -0.3786 38 H1 -7.5223 -4.0509 -5.1518 H 1 noname 0.0857 39 H2 -2.6416 -1.6021 -7.2401 H 1 noname 0.1503 40 H3 -3.1510 -3.8721 -5.2380 H 1 noname 0.0658 41 H4 -6.2324 -5.8789 -4.4795 H 1 noname 0.1358 42 H5 -3.8396 -0.0502 -3.0277 H 1 noname 0.0440 43 H6 -4.2482 1.0501 -4.3659 H 1 noname 0.0440 44 H7 -4.8663 -0.6191 -4.3659 H 1 noname 0.0440 45 H8 -1.6950 -5.1260 -2.2255 H 1 noname 0.0843 46 H9 -2.0774 -8.6284 -4.7891 H 1 noname 0.0634 47 H10 -0.2072 -8.3507 -3.5600 H 1 noname 0.0515 48 H11 0.2274 -8.2820 -1.3771 H 1 noname 0.0250 49 H12 1.0799 -6.7410 -1.6352 H 1 noname 0.0250 50 H13 -0.6438 -6.7410 -1.1915 H 1 noname 0.0250 51 H14 -8.4474 -8.5078 -5.2553 H 1 noname 0.0312 52 H15 -8.6204 -7.6090 -6.7818 H 1 noname 0.0312 53 H16 -8.7018 -9.3871 -6.7818 H 1 noname 0.0312 54 H17 -2.0474 -10.0034 -9.0474 H 1 noname 0.1013 55 H18 -4.5465 -10.4915 -9.4591 H 1 noname 0.1552 56 H19 -0.4785 -7.2486 -5.8705 H 1 noname 0.0454 57 H20 0.1245 -5.4596 -5.8682 H 1 noname 0.0454 58 H21 2.7774 -6.2621 -4.2937 H 1 noname 0.0454 59 H22 2.1856 -7.5653 -3.0625 H 1 noname 0.0454 60 H23 0.8442 -7.3260 -7.6568 H 1 noname 0.0579 61 H24 1.9870 -5.9839 -6.9807 H 1 noname 0.0579 62 H25 3.6429 -8.3737 -4.9436 H 1 noname 0.0579 63 H26 1.8956 -9.0846 -4.8675 H 1 noname 0.0579 @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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 23 20 1 25 21 24 1 26 22 25 1 27 22 26 2 28 23 27 1 29 23 28 1 30 24 29 2 31 24 30 1 32 25 31 2 33 26 32 1 34 26 29 1 35 27 33 1 36 27 34 1 37 31 32 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 10 41 1 46 13 42 1 47 13 43 1 48 13 44 1 49 17 45 1 50 19 46 1 51 23 47 1 52 28 48 1 53 28 49 1 54 28 50 1 55 30 51 1 56 30 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 34 58 1 63 34 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1