@MOLECULE DB06769 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 -6.8732 -1.9316 -0.9158 Cl 1 noname -0.1252 2 C1 -5.3024 -2.6029 -0.5047 C.3 1 noname 0.0355 3 C2 -4.2736 -1.4741 -0.4128 C.3 1 noname 0.0167 4 N1 -3.0130 -2.0128 -0.0829 N.3 1 noname -0.1312 5 C3 -2.1120 -1.0243 -0.0025 C.2 1 noname -0.0128 6 C4 -3.0956 -2.6758 1.1588 C.3 1 noname 0.0167 7 C5 -1.3859 -0.6473 -1.1698 C.2 1 noname -0.0088 8 C6 -1.9000 -0.3680 1.2599 C.2 1 noname -0.0435 9 C7 -1.7277 -3.2603 1.5167 C.3 1 noname 0.0355 10 C8 -0.4656 0.4337 -1.0188 C.2 1 noname 0.0054 11 C9 -0.9842 0.7163 1.3945 C.2 1 noname -0.0323 12 Cl2 -1.8306 -4.0864 3.0640 Cl 1 noname -0.1252 13 N2 0.3950 0.9712 -1.9055 N.2 1 noname -0.2526 14 C10 -0.2916 1.1093 0.2058 C.2 1 noname -0.0744 15 C11 1.0411 1.9709 -1.2677 C.2 1 noname -0.0399 16 N3 0.6162 2.0829 0.0104 N.3 1 noname -0.0347 17 C12 2.0624 2.8176 -1.8775 C.3 1 noname 0.0041 18 C13 1.0424 3.0369 0.9571 C.3 1 noname -0.0583 19 C14 3.2313 1.9491 -2.3467 C.3 1 noname -0.0371 20 C15 4.3015 2.8364 -2.9857 C.3 1 noname 0.0339 21 C16 5.4170 2.0077 -3.4334 C.2 1 noname 0.1348 22 O1 6.4053 2.5361 -3.9872 O.2 1 noname -0.2559 23 O2 5.3812 0.6708 -3.2493 O.3 1 noname -0.2189 24 H1 -5.3433 -3.0136 0.5041 H 1 noname 0.0448 25 H2 -4.9517 -3.2211 -1.3311 H 1 noname 0.0448 26 H3 -4.1521 -1.0434 -1.4067 H 1 noname 0.0447 27 H4 -4.5437 -0.8359 0.4285 H 1 noname 0.0447 28 H5 -3.3338 -1.8989 1.8853 H 1 noname 0.0447 29 H6 -3.7872 -3.5029 0.9988 H 1 noname 0.0447 30 H7 -1.5262 -1.1566 -2.1233 H 1 noname 0.0662 31 H8 -2.4493 -0.7021 2.1402 H 1 noname 0.0640 32 H9 -1.5341 -3.9933 0.7335 H 1 noname 0.0448 33 H10 -1.0806 -2.3893 1.6200 H 1 noname 0.0448 34 H11 -0.8230 1.2154 2.3501 H 1 noname 0.0643 35 H12 1.6003 3.2541 -2.7630 H 1 noname 0.0346 36 H13 2.4312 3.4635 -1.0807 H 1 noname 0.0346 37 H14 0.8708 2.6528 1.9626 H 1 noname 0.0436 38 H15 2.1055 3.2347 0.8203 H 1 noname 0.0436 39 H16 0.4804 3.9608 0.8203 H 1 noname 0.0436 40 H17 3.6772 1.5122 -1.4532 H 1 noname 0.0276 41 H18 2.8464 1.3028 -3.1355 H 1 noname 0.0276 42 H19 3.8718 3.2732 -3.8872 H 1 noname 0.0372 43 H20 4.7027 3.4826 -2.2048 H 1 noname 0.0372 44 H21 5.3760 0.4773 -2.3091 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 1 13 10 14 2 14 11 14 1 15 13 15 2 16 14 16 1 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 1 21 19 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 2 24 1 26 2 25 1 27 3 26 1 28 3 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 11 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 23 44 1 @SUBSTRUCTURE 1 noname 1