@MOLECULE DB02989 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7649 -3.8794 -0.1064 Cl 1 noname -0.0740 2 C1 0.0254 -2.3933 0.0064 C.2 1 noname 0.0221 3 C2 1.4599 -2.3587 0.0978 C.2 1 noname 0.0230 4 C3 -0.7444 -1.1808 0.0097 C.2 1 noname 0.0050 5 C4 2.1599 -3.5248 0.0951 C.2 1 noname -0.0648 6 C5 2.1643 -1.1106 0.1919 C.2 1 noname 0.0210 7 C6 -0.0239 0.0424 0.0854 C.2 1 noname -0.0485 8 N1 3.4322 -3.5047 0.1758 N.2 1 noname -0.2724 9 N2 1.5269 -4.6685 0.0097 N.3 1 noname -0.1357 10 C7 1.3822 0.0764 0.1722 C.2 1 noname 0.0184 11 N3 -0.4516 1.3042 -0.0342 N.3 1 noname -0.0275 12 N4 1.7602 1.3577 0.1027 N.2 1 noname -0.2222 13 C8 0.6400 2.0968 -0.0347 C.2 1 noname -0.0228 14 C9 0.6143 3.4810 -0.1592 C.2 1 noname 0.0103 15 C10 1.8025 4.2021 -0.1471 C.2 1 noname 0.0478 16 C11 -0.5997 4.1441 -0.2958 C.2 1 noname -0.0374 17 O1 2.9816 3.5581 -0.0144 O.3 1 noname -0.2699 18 C12 1.7768 5.5863 -0.2716 C.2 1 noname 0.0317 19 C13 -0.6255 5.5282 -0.4203 C.2 1 noname -0.0557 20 O2 2.9309 6.2866 -0.2599 O.3 1 noname -0.2642 21 C14 0.5628 6.2493 -0.4082 C.2 1 noname -0.0177 22 C15 3.4207 6.4141 -1.5866 C.3 1 noname 0.0558 23 C16 4.7286 7.2078 -1.5733 C.3 1 noname -0.0230 24 C17 5.2564 7.3451 -3.0028 C.3 1 noname -0.0606 25 C18 5.7620 6.4738 -0.7164 C.3 1 noname -0.0606 26 H1 -1.8331 -1.1886 -0.0433 H 1 noname 0.0659 27 H2 3.2502 -1.0660 0.2751 H 1 noname 0.0653 28 H3 3.7079 -3.5004 1.1474 H 1 noname 0.1888 29 H4 0.5176 -4.6859 -0.0233 H 1 noname 0.1257 30 H5 2.0482 -5.5329 -0.0233 H 1 noname 0.1257 31 H6 -1.4140 1.6013 -0.1097 H 1 noname 0.1543 32 H7 -1.5315 3.5786 -0.3052 H 1 noname 0.0631 33 H8 3.1830 3.4481 0.9177 H 1 noname 0.2183 34 H9 -1.5774 6.0482 -0.5274 H 1 noname 0.0623 35 H10 0.5426 7.3348 -0.5058 H 1 noname 0.0651 36 H11 3.6454 5.3985 -1.9124 H 1 noname 0.0574 37 H12 2.6732 7.0039 -2.1172 H 1 noname 0.0574 38 H13 4.5483 8.1984 -1.1559 H 1 noname 0.0320 39 H14 5.4137 6.3542 -3.4288 H 1 noname 0.0234 40 H15 4.5309 7.8895 -3.6073 H 1 noname 0.0234 41 H16 6.2007 7.8895 -2.9908 H 1 noname 0.0234 42 H17 5.5382 6.6327 0.3384 H 1 noname 0.0234 43 H18 5.7266 5.4072 -0.9386 H 1 noname 0.0234 44 H19 6.7574 6.8583 -0.9386 H 1 noname 0.0234 @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 11 1 11 7 10 1 12 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 4 26 1 29 6 27 1 30 8 28 1 31 9 29 1 32 9 30 1 33 11 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1