@MOLECULE DB07257 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.6606 -1.9326 3.1174 Cl 1 noname -0.0794 2 C1 -1.2463 -2.6252 2.5122 C.2 1 noname 0.0024 3 C2 -0.4310 -1.9004 1.6508 C.2 1 noname -0.0072 4 C3 -0.8964 -3.9205 2.8751 C.2 1 noname -0.0237 5 C4 -0.7809 -0.6051 1.2879 C.2 1 noname 0.0206 6 C5 0.7342 -2.4711 1.1521 C.2 1 noname -0.0356 7 C6 0.2689 -4.4912 2.3764 C.2 1 noname -0.0488 8 C7 0.0453 0.1445 0.4080 C.2 1 noname 0.0410 9 C8 -1.9663 -0.0140 1.7904 C.2 1 noname -0.0091 10 C9 1.0842 -3.7665 1.5149 C.2 1 noname -0.0543 11 C10 1.2716 -0.2902 -0.2394 C.2 1 noname 0.0624 12 C11 -0.2122 1.4737 0.0537 C.2 1 noname 0.0473 13 C12 -2.2035 1.3476 1.4445 C.2 1 noname -0.0596 14 O1 1.8302 -1.4027 -0.1266 O.2 1 noname -0.2871 15 N1 1.7233 0.8582 -1.0614 N.3 1 noname 0.0774 16 C13 0.7525 1.9655 -0.9265 C.2 1 noname 0.0644 17 C14 -1.3457 2.0985 0.6183 C.2 1 noname 0.0092 18 N2 -3.2256 2.1329 1.8057 N.3 1 noname -0.0603 19 O2 0.7565 3.0681 -1.5155 O.2 1 noname -0.2868 20 C15 -1.8369 3.3990 0.5546 C.2 1 noname -0.0122 21 C16 -3.0076 3.3717 1.3149 C.2 1 noname -0.1080 22 C17 -4.3414 1.7337 2.5697 C.3 1 noname -0.0659 23 C18 -1.2570 4.5384 -0.1504 C.3 1 noname 0.0330 24 C19 -0.2971 5.2802 0.7819 C.3 1 noname 0.0473 25 O3 0.2669 6.3885 0.0962 O.3 1 noname -0.3959 26 H1 -1.5357 -4.4889 3.5506 H 1 noname 0.0638 27 H2 1.3736 -1.9028 0.4766 H 1 noname 0.0629 28 H3 0.5433 -5.5070 2.6609 H 1 noname 0.0623 29 H4 -2.6612 -0.5786 2.4120 H 1 noname 0.0649 30 H5 1.9979 -4.2140 1.1239 H 1 noname 0.0622 31 H6 2.5611 0.8824 -1.6249 H 1 noname 0.1407 32 H7 -3.6714 4.2156 1.5026 H 1 noname 0.0794 33 H8 -4.1047 1.8184 3.6303 H 1 noname 0.0436 34 H9 -5.1908 2.3751 2.3347 H 1 noname 0.0436 35 H10 -4.5914 0.6991 2.3347 H 1 noname 0.0436 36 H11 -0.6664 4.1182 -0.9645 H 1 noname 0.0340 37 H12 -2.0875 5.2095 -0.3696 H 1 noname 0.0340 38 H13 -0.8811 5.7088 1.5963 H 1 noname 0.0566 39 H14 0.5400 4.6175 1.0014 H 1 noname 0.0566 40 H15 0.5922 7.0277 0.7342 H 1 noname 0.2100 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 17 1 20 15 16 1 21 16 19 2 22 17 20 1 23 18 21 1 24 18 22 1 25 20 23 1 26 20 21 2 27 23 24 1 28 24 25 1 29 4 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 10 30 1 34 15 31 1 35 21 32 1 36 22 33 1 37 22 34 1 38 22 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1