@MOLECULE 67108157 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.9392 -5.6588 2.7766 Cl 1 noname -0.0881 2 Cl2 -2.2637 1.3914 -1.3024 Cl 1 noname -0.0735 3 O1 -0.5502 -0.5933 -0.3017 O.2 1 noname -0.2936 4 O2 3.1160 3.0838 0.3855 O.2 1 noname -0.2710 5 O3 0.1697 -0.6929 7.0307 O.2 1 noname -0.2916 6 N1 1.4007 -0.7357 2.0300 N.3 1 noname 0.0476 7 N2 1.5335 -0.0588 0.9264 N.2 1 noname -0.2102 8 N3 2.6658 1.0662 2.3697 N.2 1 noname -0.1549 9 N4 1.2346 -0.3997 5.0779 N.3 1 noname -0.0707 10 N5 1.8483 1.9612 -1.0862 N.3 1 noname -0.0514 11 N6 2.4773 -2.2661 7.6603 N.3 1 noname -0.3229 12 C1 0.5882 -1.8867 2.1276 C.2 1 noname 0.0307 13 C2 2.1681 -0.0572 2.9438 C.2 1 noname 0.0271 14 C3 -0.6621 -2.0714 1.4244 C.2 1 noname 0.0099 15 C4 2.4456 -0.3701 4.3564 C.3 1 noname 0.0609 16 C5 1.0149 -2.9499 2.9573 C.2 1 noname -0.0183 17 C6 2.2434 1.0379 1.1113 C.2 1 noname 0.1258 18 C7 -1.3342 -3.3324 1.5335 C.2 1 noname 0.0176 19 C8 -1.2754 -1.0891 0.5845 C.2 1 noname 0.0757 20 C9 0.2400 -4.1072 3.1860 C.2 1 noname -0.0049 21 C10 -0.9602 -4.2939 2.4827 C.2 1 noname -0.0176 22 C11 -2.6717 -0.7137 0.5358 C.2 1 noname 0.0139 23 C12 2.4237 2.0779 0.1184 C.2 1 noname 0.0803 24 C13 1.2433 -0.6666 6.3910 C.2 1 noname 0.0462 25 C14 -3.1721 0.3054 -0.3615 C.2 1 noname 0.0253 26 C15 -3.6429 -1.4170 1.3324 C.2 1 noname -0.0108 27 C16 2.5069 -0.9269 7.0746 C.3 1 noname 0.0674 28 C17 1.4628 3.1156 -1.7981 C.3 1 noname -0.0056 29 C18 1.6283 0.6840 -1.6416 C.3 1 noname -0.0056 30 C19 -4.5617 0.4628 -0.5836 C.2 1 noname -0.0163 31 C20 -5.0332 -1.2764 1.0736 C.2 1 noname -0.0466 32 C21 -5.4903 -0.3408 0.1063 C.2 1 noname -0.0342 33 H1 2.9327 -1.3429 4.4241 H 1 noname 0.0514 34 H2 3.1000 0.3939 4.7761 H 1 noname 0.0514 35 H3 1.9523 -2.9210 3.3827 H 1 noname 0.0643 36 H4 -2.1409 -3.5517 0.9228 H 1 noname 0.0646 37 H5 0.5820 -4.8168 3.8455 H 1 noname 0.0638 38 H6 0.3951 -0.2268 4.6237 H 1 noname 0.1315 39 H7 -3.3849 -2.0553 2.0933 H 1 noname 0.0630 40 H8 2.6521 -0.1886 7.8633 H 1 noname 0.0522 41 H9 3.3271 -0.8610 6.3597 H 1 noname 0.0522 42 H10 0.7478 0.7137 -2.2834 H 1 noname 0.0399 43 H11 1.4701 -0.0382 -0.8407 H 1 noname 0.0399 44 H12 2.4971 0.3893 -2.2302 H 1 noname 0.0399 45 H13 0.3883 3.0888 -1.9794 H 1 noname 0.0399 46 H14 1.7108 4.0021 -1.2145 H 1 noname 0.0399 47 H15 1.9913 3.1483 -2.7509 H 1 noname 0.0399 48 H16 -4.8925 1.1627 -1.2477 H 1 noname 0.0638 49 H17 -5.7054 -1.8490 1.5840 H 1 noname 0.0622 50 H18 -6.4877 -0.2515 -0.0877 H 1 noname 0.0623 51 H19 3.3618 -2.4483 8.1389 H 1 noname 0.1188 52 H20 1.7083 -2.3279 8.3306 H 1 noname 0.1188 @BOND 1 1 21 1 2 2 25 1 3 3 19 2 4 4 23 2 5 5 24 2 6 6 7 1 7 6 12 1 8 6 13 1 9 7 17 2 10 8 13 2 11 8 17 1 12 9 15 1 13 9 24 1 14 9 38 1 15 10 23 1 16 10 28 1 17 10 29 1 18 11 27 1 19 11 51 1 20 11 52 1 21 12 14 2 22 12 16 1 23 13 15 1 24 14 18 1 25 14 19 1 26 15 33 1 27 15 34 1 28 16 20 2 29 16 35 1 30 17 23 1 31 18 21 2 32 18 36 1 33 19 22 1 34 20 21 1 35 20 37 1 36 22 25 1 37 22 26 2 38 24 27 1 39 25 30 2 40 26 31 1 41 26 39 1 42 27 40 1 43 27 41 1 44 28 45 1 45 28 46 1 46 28 47 1 47 29 42 1 48 29 43 1 49 29 44 1 50 30 32 1 51 30 48 1 52 31 32 2 53 31 49 1 54 32 50 1 @SUBSTRUCTURE 1 noname 1