@MOLECULE DB07286 33 35 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1467 3.5053 -3.5921 Cl 1 noname -0.0707 2 C1 4.7253 2.1549 -2.6729 C.2 1 noname 0.0284 3 C2 5.6759 1.1800 -2.3938 C.2 1 noname 0.0306 4 C3 3.4275 2.0173 -2.1945 C.2 1 noname 0.0227 5 C4 6.8822 1.3079 -2.8384 C.1 1 noname 0.0703 6 C5 5.3287 0.0674 -1.6364 C.2 1 noname -0.0108 7 C6 3.0802 0.9047 -1.4372 C.2 1 noname -0.0051 8 C7 2.4290 3.0414 -2.4877 C.3 1 noname 0.0178 9 N1 7.9541 1.4216 -3.2334 N.1 1 noname -0.1820 10 C8 4.0309 -0.0703 -1.1581 C.2 1 noname -0.0110 11 N2 1.8291 0.7720 -0.9761 N.3 1 noname -0.0724 12 C9 1.2865 -0.3338 -0.1628 C.2 1 noname 0.0709 13 C10 0.7112 1.6900 -1.1705 C.2 1 noname 0.1696 14 O1 1.9189 -1.3839 0.0818 O.2 1 noname -0.2653 15 N3 -0.0782 -0.0727 0.3316 N.3 1 noname -0.0324 16 O2 0.7098 2.7068 -1.8975 O.2 1 noname -0.2605 17 C11 -0.4688 1.1790 -0.3168 C.3 1 noname 0.1188 18 C12 -0.0503 0.2204 1.7737 C.3 1 noname 0.0106 19 C13 -0.9329 2.1860 0.7493 C.3 1 noname 0.0798 20 C14 -1.0627 1.3380 2.0159 C.3 1 noname -0.0115 21 O3 0.0724 3.1706 0.9399 O.3 1 noname -0.3908 22 H1 6.0741 -0.6972 -1.4176 H 1 noname 0.0637 23 H2 2.0365 3.4439 -1.5539 H 1 noname 0.0281 24 H3 2.8898 3.8436 -3.0640 H 1 noname 0.0281 25 H4 1.6153 2.6010 -3.0640 H 1 noname 0.0281 26 H5 3.7586 -0.9428 -0.5642 H 1 noname 0.0640 27 H6 -1.3141 0.9757 -0.9743 H 1 noname 0.0597 28 H7 -0.4093 -0.6740 2.2830 H 1 noname 0.0437 29 H8 0.9422 0.6124 1.9955 H 1 noname 0.0437 30 H9 -1.8207 2.7629 0.4902 H 1 noname 0.0622 31 H10 -2.0594 0.8970 2.0306 H 1 noname 0.0307 32 H11 -0.7173 1.9327 2.8616 H 1 noname 0.0307 33 H12 0.2122 3.3075 1.8797 H 1 noname 0.2105 @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 4 8 1 8 5 9 3 9 6 10 2 10 7 11 1 11 7 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 13 16 2 17 13 17 1 18 15 18 1 19 17 15 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 20 1 24 6 22 1 25 8 23 1 26 8 24 1 27 8 25 1 28 10 26 1 29 17 27 1 30 18 28 1 31 18 29 1 32 19 30 1 33 20 31 1 34 20 32 1 35 21 33 1 @SUBSTRUCTURE 1 noname 1