@MOLECULE DB04293 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0031 -3.6106 -1.5157 Cl 1 noname -0.0735 2 C1 0.1510 -2.1943 -0.6684 C.2 1 noname 0.0489 3 C2 0.2933 -1.0416 -1.3664 C.2 1 noname 0.0513 4 C3 0.1209 -2.2559 0.8018 C.3 1 noname -0.0136 5 N1 0.4395 0.0970 -0.6600 N.3 1 noname 0.0610 6 C4 0.2887 -1.0337 -2.7264 C.2 1 noname 0.1068 7 C5 -0.0026 -0.8705 1.5168 C.3 1 noname -0.0296 8 C6 0.1324 1.4685 -0.8449 C.2 1 noname 0.0840 9 C7 0.8672 0.1135 0.6828 C.3 1 noname 0.0471 10 O1 0.9408 -0.1676 -3.3486 O.2 1 noname -0.2516 11 O2 -0.4200 -1.9614 -3.4044 O.3 1 noname -0.2133 12 O3 -0.3515 2.1983 -1.7369 O.2 1 noname -0.2832 13 C8 0.6892 1.6262 0.6002 C.3 1 noname 0.1048 14 N2 1.9930 2.3017 0.6242 N.3 1 noname -0.0640 15 C9 2.3439 3.0436 1.6835 C.2 1 noname 0.0517 16 O4 1.5614 3.1606 2.6512 O.2 1 noname -0.2886 17 C10 3.6400 3.7151 1.7073 C.3 1 noname 0.1045 18 N3 4.7063 2.7202 1.6041 N.3 1 noname -0.3166 19 C11 3.7827 4.4534 2.9588 C.2 1 noname -0.0438 20 C12 3.9698 5.8305 2.9358 C.2 1 noname -0.0499 21 C13 3.7315 3.7791 4.1732 C.2 1 noname -0.0499 22 C14 4.1056 6.5334 4.1273 C.2 1 noname -0.0586 23 C15 3.8673 4.4820 5.3647 C.2 1 noname -0.0586 24 C16 4.0544 5.8591 5.3417 C.2 1 noname -0.0611 25 H1 -0.7890 -2.8106 1.0311 H 1 noname 0.0326 26 H2 1.0929 -2.6659 1.0758 H 1 noname 0.0326 27 H3 -1.0393 -0.5452 1.4304 H 1 noname 0.0287 28 H4 0.4593 -0.9636 2.4997 H 1 noname 0.0287 29 H5 1.8302 -0.2209 1.0686 H 1 noname 0.0498 30 H6 -0.8639 -2.5425 -2.7824 H 1 noname 0.2217 31 H7 0.1606 2.1949 1.3652 H 1 noname 0.0583 32 H8 2.6762 2.2541 -0.1182 H 1 noname 0.1319 33 H9 3.7051 4.4077 0.8682 H 1 noname 0.0611 34 H10 4.4779 1.7370 1.5685 H 1 noname 0.1194 35 H11 5.6713 3.0161 1.5685 H 1 noname 0.1194 36 H12 4.0099 6.3593 1.9835 H 1 noname 0.0626 37 H13 3.5848 2.6992 4.1912 H 1 noname 0.0626 38 H14 4.2523 7.6134 4.1093 H 1 noname 0.0622 39 H15 3.8271 3.9532 6.3170 H 1 noname 0.0622 40 H16 4.1609 6.4103 6.2760 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 9 5 1 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 2 13 8 13 1 14 9 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 4 25 1 28 4 26 1 29 7 27 1 30 7 28 1 31 9 29 1 32 11 30 1 33 13 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 23 39 1 42 24 40 1 @SUBSTRUCTURE 1 noname 1