@MOLECULE DB01105 45 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.1476 3.6684 1.4918 Cl 1 noname -0.0856 2 C1 1.4052 2.2106 1.0799 C.2 1 noname -0.0172 3 C2 2.1650 1.2403 0.3428 C.2 1 noname -0.0268 4 C3 0.0439 1.9987 1.4829 C.2 1 noname -0.0268 5 C4 1.5270 0.0178 -0.0197 C.2 1 noname -0.0488 6 C5 -0.5715 0.7719 1.1190 C.2 1 noname -0.0488 7 C6 0.1601 -0.2120 0.3553 C.2 1 noname -0.0487 8 C7 -0.4121 -1.5170 -0.0874 C.3 1 noname 0.0297 9 C8 0.4515 -2.1802 -1.1623 C.3 1 noname 0.0189 10 C9 -0.4435 -2.5707 1.0230 C.3 1 noname -0.0420 11 C10 -1.9397 -1.6772 -0.2072 C.3 1 noname -0.0420 12 N1 0.5422 -1.3001 -2.3262 N.3 1 noname -0.3054 13 C11 1.8535 -2.4346 -0.6049 C.3 1 noname -0.0344 14 C12 -1.9702 -2.5496 1.0464 C.3 1 noname -0.0515 15 C13 -0.7975 -1.0570 -2.8588 C.3 1 noname -0.0133 16 C14 1.3674 -1.9337 -3.3533 C.3 1 noname -0.0133 17 C15 2.7171 -3.0977 -1.6797 C.3 1 noname -0.0456 18 C16 4.1190 -3.3522 -1.1223 C.3 1 noname -0.0627 19 C17 2.0839 -4.4275 -2.0940 C.3 1 noname -0.0627 20 H1 3.2022 1.4276 0.0649 H 1 noname 0.0638 21 H2 -0.5075 2.7488 2.0497 H 1 noname 0.0638 22 H3 2.0805 -0.7359 -0.5798 H 1 noname 0.0626 23 H4 -1.6011 0.5863 1.4247 H 1 noname 0.0626 24 H5 -0.0029 -3.1114 -1.5007 H 1 noname 0.0476 25 H6 -0.0818 -3.5289 0.6501 H 1 noname 0.0276 26 H7 -0.0430 -2.1603 1.9499 H 1 noname 0.0276 27 H8 -2.4412 -0.7273 -0.0222 H 1 noname 0.0276 28 H9 -2.1963 -2.2666 -1.0875 H 1 noname 0.0276 29 H10 2.2946 -1.4581 -0.4050 H 1 noname 0.0285 30 H11 1.7445 -3.1589 0.2023 H 1 noname 0.0285 31 H12 -2.3773 -3.5363 0.8253 H 1 noname 0.0267 32 H13 -2.3394 -1.9874 1.9041 H 1 noname 0.0267 33 H14 -1.4988 -0.9297 -2.0342 H 1 noname 0.0394 34 H15 -0.7873 -0.1543 -3.4697 H 1 noname 0.0394 35 H16 -1.1051 -1.9056 -3.4697 H 1 noname 0.0394 36 H17 2.1451 -2.5309 -2.8772 H 1 noname 0.0394 37 H18 0.7441 -2.5773 -3.9742 H 1 noname 0.0394 38 H19 1.8282 -1.1655 -3.9742 H 1 noname 0.0394 39 H20 2.7847 -2.4416 -2.5475 H 1 noname 0.0297 40 H21 4.0836 -3.3457 -0.0329 H 1 noname 0.0233 41 H22 4.4772 -4.3217 -1.4685 H 1 noname 0.0233 42 H23 4.7951 -2.5703 -1.4685 H 1 noname 0.0233 43 H24 1.8139 -4.9946 -1.2031 H 1 noname 0.0233 44 H25 1.1898 -4.2351 -2.6870 H 1 noname 0.0233 45 H26 2.7969 -5.0003 -2.6870 H 1 noname 0.0233 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 11 14 1 16 12 15 1 17 12 16 1 18 13 17 1 19 17 18 1 20 17 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @SUBSTRUCTURE 1 noname 1