@MOLECULE 50194863 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1359 0.7411 -3.2718 Cl 1 noname -0.0833 2 C1 1.5656 0.1301 -3.1903 C.2 1 noname -0.0033 3 C2 0.9724 -0.2494 -1.9589 C.2 1 noname 0.0034 4 C3 0.7574 -0.0345 -4.3591 C.2 1 noname -0.0143 5 C4 -0.3780 -0.7763 -1.8775 C.2 1 noname -0.0180 6 C5 -0.5797 -0.5464 -4.3579 C.2 1 noname -0.0417 7 C6 -0.9595 -1.1558 -0.6099 C.2 1 noname 0.0617 8 C7 -1.1402 -0.9166 -3.1003 C.2 1 noname -0.0263 9 N1 -2.2583 -1.6596 -0.5551 N.2 1 noname -0.2397 10 C8 -0.2480 -1.0376 0.6353 C.2 1 noname 0.0240 11 C9 -2.9379 -2.0598 0.5767 C.2 1 noname 0.0488 12 C10 0.9595 -0.5785 0.6588 C.1 1 noname 0.0762 13 C11 -0.8890 -1.4312 1.8328 C.2 1 noname 0.0363 14 C12 -4.2373 -2.5509 0.5263 C.2 1 noname 0.0418 15 C13 -2.2236 -1.9371 1.7931 C.2 1 noname 0.0034 16 N2 2.0323 -0.1705 0.6798 N.1 1 noname -0.1799 17 N3 -0.2447 -1.3296 3.0033 N.3 1 noname -0.1404 18 O1 -5.0072 -2.3822 1.4966 O.2 1 noname -0.2851 19 N4 -4.6646 -3.2050 -0.5623 N.3 1 noname -0.0653 20 C14 -5.9827 -3.7032 -0.6133 C.3 1 noname 0.0282 21 C15 -6.2016 -4.3703 -1.8934 C.2 1 noname -0.0140 22 C16 -7.4356 -4.9445 -2.1758 C.2 1 noname -0.0288 23 C17 -5.1760 -4.4313 -2.8297 C.2 1 noname -0.0288 24 C18 -7.6440 -5.5796 -3.3945 C.2 1 noname 0.0143 25 C19 -5.3844 -5.0664 -4.0484 C.2 1 noname 0.0143 26 C20 -6.6184 -5.6406 -4.3308 C.2 1 noname 0.0134 27 S1 -6.8778 -6.4311 -5.8476 S 1 noname -0.0324 28 O2 -5.4751 -6.7766 -6.5119 O.2 1 noname -0.1968 29 O3 -7.6978 -7.7729 -5.6126 O.2 1 noname -0.1968 30 C21 -7.8073 -5.3434 -6.9399 C.3 1 noname 0.0505 31 H1 1.5685 -0.1334 -1.0537 H 1 noname 0.0645 32 H2 1.1909 0.2501 -5.3178 H 1 noname 0.0638 33 H3 -1.1503 -0.6505 -5.2807 H 1 noname 0.0623 34 H4 -2.1568 -1.3089 -3.0737 H 1 noname 0.0629 35 H5 -2.7121 -2.2387 2.7196 H 1 noname 0.0664 36 H6 0.7644 -1.2912 3.0227 H 1 noname 0.1243 37 H7 -0.7681 -1.2912 3.8663 H 1 noname 0.1243 38 H8 -4.0109 -3.3196 -1.3236 H 1 noname 0.1317 39 H9 -6.0506 -4.4628 0.1655 H 1 noname 0.0483 40 H10 -6.6377 -2.8324 -0.5838 H 1 noname 0.0483 41 H11 -8.2398 -4.8966 -1.4416 H 1 noname 0.0626 42 H12 -4.2084 -3.9810 -2.6082 H 1 noname 0.0626 43 H13 -8.6116 -6.0298 -3.6160 H 1 noname 0.0638 44 H14 -4.5802 -5.1142 -4.7826 H 1 noname 0.0638 45 H15 -8.4000 -4.6498 -6.3435 H 1 noname 0.0430 46 H16 -7.1157 -4.7827 -7.5688 H 1 noname 0.0430 47 H17 -8.4689 -5.9391 -7.5688 H 1 noname 0.0430 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 3 17 13 17 1 18 13 15 1 19 14 18 2 20 14 19 1 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 27 28 2 31 27 29 2 32 27 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 8 34 1 37 15 35 1 38 17 36 1 39 17 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 23 42 1 45 24 43 1 46 25 44 1 47 30 45 1 48 30 46 1 49 30 47 1 @SUBSTRUCTURE 1 noname 1