@MOLECULE DB00925 43 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0033 -0.4797 -4.0103 Cl 1 noname -0.1252 2 C1 -0.6987 -1.9465 -3.3362 C.3 1 noname 0.0351 3 C2 -0.4902 -1.8855 -1.8151 C.3 1 noname 0.0125 4 N1 -1.5423 -1.3139 -0.8958 N.3 1 noname -0.2928 5 C3 -1.9863 0.1250 -0.9890 C.3 1 noname 0.0312 6 C4 -1.2398 -1.5847 0.5562 C.3 1 noname 0.0238 7 C5 -3.0168 0.4689 -2.0920 C.3 1 noname 0.0687 8 C6 -0.9416 1.2618 -1.0081 C.3 1 noname -0.0473 9 C7 -0.9673 -2.9628 1.0090 C.2 1 noname -0.0487 10 O1 -3.5095 -0.6771 -2.8290 O.3 1 noname -0.2740 11 C8 -2.0387 -3.8134 1.4407 C.2 1 noname -0.0531 12 C9 0.3862 -3.4389 0.9510 C.2 1 noname -0.0531 13 C10 -3.8478 -0.5164 -4.1666 C.2 1 noname -0.0007 14 C11 -1.7668 -5.1919 1.7399 C.2 1 noname -0.0595 15 C12 0.6706 -4.8106 1.2418 C.2 1 noname -0.0595 16 C13 -4.9346 -1.3454 -4.6215 C.2 1 noname -0.0310 17 C14 -3.1386 0.3170 -5.1215 C.2 1 noname -0.0310 18 C15 -0.4182 -5.6688 1.6144 C.2 1 noname -0.0613 19 C16 -5.3257 -1.3282 -5.9981 C.2 1 noname -0.0524 20 C17 -3.4948 0.3287 -6.4946 C.2 1 noname -0.0524 21 C18 -4.5813 -0.5019 -6.9067 C.2 1 noname -0.0728 22 H1 -1.7797 -1.9283 -3.4745 H 1 noname 0.0448 23 H2 -0.1214 -2.8101 -3.6665 H 1 noname 0.0448 24 H3 -0.4168 -2.9285 -1.5070 H 1 noname 0.0443 25 H4 0.3603 -1.2168 -1.6821 H 1 noname 0.0443 26 H5 -2.4294 0.0846 0.0061 H 1 noname 0.0488 27 H6 -0.3087 -1.0533 0.7531 H 1 noname 0.0481 28 H7 -2.1491 -1.3069 1.0892 H 1 noname 0.0481 29 H8 -3.8983 0.8686 -1.5907 H 1 noname 0.0588 30 H9 -2.4958 1.0681 -2.8388 H 1 noname 0.0588 31 H10 -0.6872 1.5386 0.0150 H 1 noname 0.0247 32 H11 -0.0448 0.9224 -1.5263 H 1 noname 0.0247 33 H12 -1.3554 2.1268 -1.5263 H 1 noname 0.0247 34 H13 -3.0490 -3.4165 1.5404 H 1 noname 0.0626 35 H14 1.1968 -2.7599 0.6865 H 1 noname 0.0626 36 H15 -2.5668 -5.8617 2.0553 H 1 noname 0.0622 37 H16 1.6900 -5.1918 1.1812 H 1 noname 0.0622 38 H17 -5.4644 -1.9895 -3.9198 H 1 noname 0.0650 39 H18 -2.3144 0.9527 -4.7980 H 1 noname 0.0650 40 H19 -0.2134 -6.7215 1.8093 H 1 noname 0.0622 41 H20 -6.1672 -1.9279 -6.3449 H 1 noname 0.0623 42 H21 -2.9539 0.9524 -7.2063 H 1 noname 0.0623 43 H22 -4.8547 -0.5052 -7.9618 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 4 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 11 2 11 9 12 1 12 10 13 1 13 11 14 1 14 12 15 2 15 13 16 2 16 13 17 1 17 14 18 2 18 15 18 1 19 16 19 1 20 17 20 2 21 19 21 2 22 20 21 1 23 2 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 8 33 1 35 11 34 1 36 12 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1