@MOLECULE 91864523 52 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3939 -4.8123 4.0987 Cl 1 noname -0.1266 2 O1 -0.1921 4.1817 -0.7140 O.2 1 noname -0.2947 3 N1 1.4243 0.0199 -0.1945 N.3 1 noname -0.0316 4 C1 2.2524 -1.1201 -0.2478 C.3 1 noname -0.0544 5 C2 0.0890 0.0089 -0.0758 C.2 1 noname -0.0741 6 C3 2.6794 -1.5070 1.1695 C.3 1 noname -0.0370 7 C4 -0.3607 1.3450 -0.0863 C.2 1 noname -0.0142 8 C5 0.7522 2.1647 -0.1924 C.2 1 noname 0.0023 9 C6 1.8462 1.2998 -0.2545 C.2 1 noname -0.0601 10 C7 3.5779 -2.7440 1.1116 C.3 1 noname -0.0507 11 C8 0.7741 3.5540 -0.2292 C.2 1 noname 0.0706 12 C9 4.0049 -3.1310 2.5289 C.3 1 noname -0.0395 13 C10 -0.8009 -1.0825 0.1336 C.2 1 noname -0.0416 14 C11 1.8704 4.2453 0.2730 C.2 1 noname -0.0142 15 C12 -1.7342 1.6772 0.0686 C.2 1 noname -0.0344 16 C13 1.8923 5.6347 0.2362 C.2 1 noname -0.0093 17 C14 2.9886 6.3260 0.7384 C.2 1 noname -0.0350 18 C15 -2.1850 -0.7656 0.3491 C.2 1 noname -0.0508 19 C16 -2.6464 0.5942 0.3017 C.2 1 noname -0.0532 20 C17 2.9448 3.5473 0.8120 C.2 1 noname -0.0159 21 C18 4.0630 5.6280 1.2774 C.2 1 noname -0.0260 22 C19 4.9035 -4.3680 2.4710 C.3 1 noname 0.0223 23 C20 4.0411 4.2387 1.3142 C.2 1 noname -0.0486 24 C21 0.8179 6.3327 -0.3028 C.2 1 noname -0.0379 25 C22 3.0105 7.7154 0.7016 C.2 1 noname -0.0466 26 C23 5.2146 6.3542 1.8049 C.3 1 noname 0.0044 27 C24 0.8398 7.7220 -0.3397 C.2 1 noname -0.0556 28 C25 1.9361 8.4134 0.1626 C.2 1 noname -0.0566 29 H1 1.7043 -1.9464 -0.7005 H 1 noname 0.0472 30 H2 3.1364 -0.8994 -0.8461 H 1 noname 0.0472 31 H3 1.7954 -1.7278 1.7678 H 1 noname 0.0283 32 H4 3.2274 -0.6807 1.6222 H 1 noname 0.0283 33 H5 2.8202 1.5923 -0.3336 H 1 noname 0.0799 34 H6 3.0299 -3.5704 0.6589 H 1 noname 0.0267 35 H7 4.4619 -2.5233 0.5133 H 1 noname 0.0267 36 H8 3.1209 -3.3517 3.1272 H 1 noname 0.0278 37 H9 4.5530 -2.3047 2.9816 H 1 noname 0.0278 38 H10 -0.4699 -2.0473 0.1307 H 1 noname 0.0642 39 H11 -2.0573 2.6433 0.0163 H 1 noname 0.0629 40 H12 -2.8493 -1.5160 0.5385 H 1 noname 0.0623 41 H13 -3.6379 0.7929 0.4357 H 1 noname 0.0622 42 H14 2.9287 2.5278 0.8390 H 1 noname 0.0630 43 H15 4.3555 -5.1943 2.0183 H 1 noname 0.0435 44 H16 5.7875 -4.1472 1.8728 H 1 noname 0.0435 45 H17 4.8295 3.7265 1.7098 H 1 noname 0.0625 46 H18 0.0134 5.8254 -0.6714 H 1 noname 0.0629 47 H19 3.8150 8.2227 1.0701 H 1 noname 0.0629 48 H20 5.3411 6.1167 2.8612 H 1 noname 0.0280 49 H21 5.0519 7.4259 1.6904 H 1 noname 0.0280 50 H22 6.1104 6.0621 1.2570 H 1 noname 0.0280 51 H23 0.0514 8.2342 -0.7352 H 1 noname 0.0622 52 H24 1.9522 9.4329 0.1355 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 11 2 3 3 4 1 4 3 5 1 5 3 9 1 6 4 6 1 7 4 29 1 8 4 30 1 9 5 7 1 10 5 13 2 11 6 10 1 12 6 31 1 13 6 32 1 14 7 8 1 15 7 15 2 16 8 9 2 17 8 11 1 18 9 33 1 19 10 12 1 20 10 34 1 21 10 35 1 22 11 14 1 23 12 22 1 24 12 36 1 25 12 37 1 26 13 18 1 27 13 38 1 28 14 16 1 29 14 20 2 30 15 19 1 31 15 39 1 32 16 17 1 33 16 24 2 34 17 21 1 35 17 25 2 36 18 19 2 37 18 40 1 38 19 41 1 39 20 23 1 40 20 42 1 41 21 23 2 42 21 26 1 43 22 43 1 44 22 44 1 45 23 45 1 46 24 27 1 47 24 46 1 48 25 28 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 28 2 54 27 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1