@MOLECULE 50315441 43 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.7856 8.3496 -2.0720 Cl 1 noname -0.0839 2 C1 4.9543 7.2923 -1.0536 C.2 1 noname -0.0118 3 C2 5.7107 6.3783 -0.2521 C.2 1 noname -0.0209 4 C3 3.5249 7.3488 -1.0295 C.2 1 noname -0.0209 5 C4 5.0008 5.4800 0.6018 C.2 1 noname -0.0329 6 C5 2.8321 6.4460 -0.1683 C.2 1 noname -0.0329 7 C6 3.5611 5.5017 0.6425 C.2 1 noname -0.0295 8 C7 2.8887 4.5664 1.4841 C.2 1 noname -0.0759 9 N1 3.3617 4.1921 2.6988 N.3 1 noname -0.0572 10 C8 1.6618 3.9143 1.2569 C.2 1 noname -0.0078 11 C9 2.5209 3.3057 3.2456 C.2 1 noname -0.0834 12 C10 1.4916 3.0190 2.3229 C.2 1 noname -0.0233 13 C11 0.7971 4.2110 0.2141 C.2 1 noname 0.0316 14 C12 2.5715 2.7143 4.5414 C.2 1 noname -0.0439 15 C13 0.5221 2.0063 2.5963 C.2 1 noname -0.0372 16 C14 -0.5340 4.2464 0.2741 C.2 1 noname 0.0606 17 C15 1.5554 1.7570 4.8425 C.2 1 noname -0.0511 18 C16 0.5629 1.3897 3.8806 C.2 1 noname -0.0536 19 O1 -1.1770 3.9438 1.4025 O.3 1 noname -0.1810 20 C17 -1.3318 4.4822 -0.9002 C.2 1 noname 0.1083 21 C18 -2.2499 3.2859 0.8928 C.2 1 noname 0.0608 22 O2 -1.1369 5.1594 -1.9327 O.2 1 noname -0.2792 23 C19 -2.4575 3.6455 -0.4572 C.2 1 noname 0.0287 24 C20 -3.1930 2.5457 1.6574 C.2 1 noname 0.0030 25 C21 -3.6624 3.3385 -1.1520 C.2 1 noname 0.0574 26 C22 -4.4251 2.2821 0.9953 C.2 1 noname 0.0353 27 O3 -3.8439 3.6424 -2.4547 O.3 1 noname -0.2747 28 C23 -4.6638 2.6869 -0.3720 C.2 1 noname 0.0003 29 O4 -5.4015 1.6337 1.6651 O.3 1 noname -0.2805 30 H1 6.8000 6.3667 -0.2910 H 1 noname 0.0638 31 H2 2.9791 8.0598 -1.6498 H 1 noname 0.0638 32 H3 5.5578 4.7780 1.2223 H 1 noname 0.0630 33 H4 1.7433 6.4777 -0.1297 H 1 noname 0.0630 34 H5 4.2122 4.5236 3.1311 H 1 noname 0.1528 35 H6 1.2119 4.4434 -0.7667 H 1 noname 0.0659 36 H7 3.3447 2.9794 5.2625 H 1 noname 0.0642 37 H8 -0.2205 1.7152 1.8534 H 1 noname 0.0629 38 H9 1.5368 1.2958 5.8299 H 1 noname 0.0623 39 H10 -0.1746 0.6271 4.1305 H 1 noname 0.0622 40 H11 -2.9873 2.2066 2.6727 H 1 noname 0.0678 41 H12 -3.9151 2.8326 -2.9653 H 1 noname 0.2182 42 H13 -5.6333 2.4939 -0.8313 H 1 noname 0.0677 43 H14 -5.2589 1.7284 2.6097 H 1 noname 0.2181 @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 1 10 8 10 2 11 9 11 1 12 10 12 1 13 10 13 1 14 11 14 1 15 11 12 2 16 12 15 1 17 13 16 2 18 14 17 2 19 15 18 2 20 16 19 1 21 16 20 1 22 17 18 1 23 19 21 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 23 2 28 23 25 1 29 24 26 2 30 25 27 1 31 25 28 2 32 26 29 1 33 26 28 1 34 3 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 9 34 1 39 13 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 24 40 1 45 27 41 1 46 28 42 1 47 29 43 1 @SUBSTRUCTURE 1 noname 1