@MOLECULE DB01587 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.0090 3.5530 0.0322 Cl 1 noname -0.0846 2 C1 -0.2846 2.1513 -0.5648 C.2 1 noname -0.0080 3 C2 0.7158 1.4908 0.2009 C.2 1 noname 0.0003 4 C3 -0.6764 1.6378 -1.8275 C.2 1 noname -0.0179 5 C4 1.3854 0.2786 -0.2357 C.2 1 noname 0.0040 6 C5 -0.0617 0.4672 -2.3451 C.2 1 noname -0.0196 7 C6 0.9634 -0.1660 -1.5545 C.2 1 noname 0.0027 8 C7 2.3517 -0.5346 0.7004 C.3 1 noname 0.1877 9 N1 1.4187 -1.3126 -2.0509 N.3 1 noname -0.1261 10 O1 3.6874 -0.9082 0.1844 O.3 1 noname -0.2595 11 N2 1.6932 -1.9047 0.9825 N.3 1 noname -0.0358 12 C8 2.6954 0.2959 2.0238 C.2 1 noname -0.0321 13 C9 0.9744 -2.5161 -1.4670 C.2 1 noname 0.1403 14 C10 2.3224 -1.3241 -3.1332 C.3 1 noname -0.0006 15 C11 4.4118 -1.8488 0.8995 C.2 1 noname 0.0072 16 C12 2.4498 -2.7499 1.9797 C.2 1 noname 0.0410 17 C13 1.5973 -2.9148 -0.1200 C.3 1 noname 0.0840 18 C14 3.3204 1.5335 1.9250 C.2 1 noname -0.0421 19 C15 2.3691 -0.2202 3.2725 C.2 1 noname -0.0421 20 O2 0.1102 -3.2290 -2.0214 O.2 1 noname -0.2694 21 C16 3.8951 -2.7361 1.7739 C.2 1 noname 0.0624 22 C17 5.8265 -1.8812 0.6928 C.3 1 noname -0.0176 23 O3 1.8929 -3.3980 2.8921 O.2 1 noname -0.2922 24 C18 3.6190 2.2551 3.0749 C.2 1 noname -0.0565 25 C19 2.6678 0.5014 4.4224 C.2 1 noname -0.0565 26 C20 3.2927 1.7390 4.3236 C.2 1 noname -0.0606 27 H1 0.9801 1.9320 1.1619 H 1 noname 0.0643 28 H2 -1.4521 2.1443 -2.4018 H 1 noname 0.0638 29 H3 -0.3656 0.0694 -3.3134 H 1 noname 0.0640 30 H4 2.5499 -2.3547 -3.4056 H 1 noname 0.0403 31 H5 1.8748 -0.8133 -3.9857 H 1 noname 0.0403 32 H6 3.2411 -0.8133 -2.8449 H 1 noname 0.0403 33 H7 2.6358 -3.1553 -0.3478 H 1 noname 0.0533 34 H8 0.9359 -3.6819 0.2825 H 1 noname 0.0533 35 H9 3.5763 1.9382 0.9458 H 1 noname 0.0627 36 H10 1.8790 -1.1907 3.3500 H 1 noname 0.0627 37 H11 4.5982 -3.3976 2.2802 H 1 noname 0.0699 38 H12 6.3344 -1.8928 1.6572 H 1 noname 0.0300 39 H13 6.0913 -2.7775 0.1319 H 1 noname 0.0300 40 H14 6.1320 -0.9980 0.1319 H 1 noname 0.0300 41 H15 4.1091 3.2256 2.9974 H 1 noname 0.0622 42 H16 2.4119 0.0967 5.4016 H 1 noname 0.0622 43 H17 3.5269 2.3049 5.2253 H 1 noname 0.0622 @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 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 1 16 11 16 1 17 11 17 1 18 12 18 2 19 12 19 1 20 13 20 2 21 13 17 1 22 15 21 2 23 15 22 1 24 16 23 2 25 16 21 1 26 18 24 1 27 19 25 2 28 24 26 2 29 25 26 1 30 3 27 1 31 4 28 1 32 6 29 1 33 14 30 1 34 14 31 1 35 14 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 22 40 1 44 24 41 1 45 25 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1