@MOLECULE DB07128 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3481 6.0529 1.8789 Cl 1 noname -0.0858 2 C1 3.2049 4.9305 1.3504 C.2 1 noname -0.0230 3 C2 3.6169 3.6958 0.8629 C.2 1 noname -0.0227 4 C3 1.8509 5.2405 1.4026 C.2 1 noname -0.0475 5 C4 2.6750 2.7710 0.4275 C.2 1 noname -0.0257 6 C5 0.9089 4.3157 0.9672 C.2 1 noname -0.0568 7 N1 3.0722 1.5807 -0.0426 N.3 1 noname 0.0395 8 C6 1.3210 3.0809 0.4796 C.2 1 noname -0.0480 9 C7 1.9998 0.8613 -0.4004 C.2 1 noname 0.1149 10 C8 0.3316 2.1096 0.0223 C.3 1 noname 0.0023 11 N2 0.9972 0.4924 0.4233 N.2 1 noname -0.3297 12 N3 1.7541 0.3938 -1.6364 N.2 1 noname -0.1282 13 N4 0.1507 -0.1845 -0.2748 N.3 1 noname -0.0915 14 C9 0.5959 -0.2579 -1.5449 C.2 1 noname 0.0985 15 C10 -1.0240 -0.7692 0.1084 C.2 1 noname -0.0198 16 N5 -0.1103 -0.9209 -2.5020 N.2 1 noname -0.2401 17 N6 -1.4408 -0.6792 1.3787 N.3 1 noname -0.1164 18 C11 -1.8035 -1.4772 -0.8572 C.2 1 noname -0.0321 19 C12 -1.3064 -1.5373 -2.1918 C.2 1 noname 0.0430 20 C13 -0.9338 -1.7675 2.1180 C.3 1 noname 0.0012 21 C14 -2.0571 -2.2460 -3.2242 C.3 1 noname 0.0407 22 C15 -1.4097 -1.6647 3.5685 C.3 1 noname -0.0405 23 C16 -0.8595 -2.8456 4.3707 C.3 1 noname -0.0549 24 C17 -1.3354 -2.7428 5.8211 C.3 1 noname -0.0653 25 H1 4.6787 3.4528 0.8219 H 1 noname 0.0655 26 H2 1.5278 6.2087 1.7850 H 1 noname 0.0638 27 H3 -0.1528 4.5587 1.0081 H 1 noname 0.0626 28 H4 4.0315 1.2733 -0.1159 H 1 noname 0.1373 29 H5 -0.1443 1.6423 0.8844 H 1 noname 0.0280 30 H6 -0.4233 2.6157 -0.5795 H 1 noname 0.0280 31 H7 0.8237 1.3455 -0.5795 H 1 noname 0.0280 32 H8 -2.0282 0.0699 1.7163 H 1 noname 0.1294 33 H9 -2.7447 -1.9549 -0.5851 H 1 noname 0.0673 34 H10 -1.3866 -2.6540 1.6739 H 1 noname 0.0432 35 H11 0.1492 -1.6447 2.1063 H 1 noname 0.0432 36 H12 -2.7724 -2.9212 -2.7544 H 1 noname 0.0295 37 H13 -2.5907 -1.5258 -3.8444 H 1 noname 0.0295 38 H14 -1.3688 -2.8201 -3.8444 H 1 noname 0.0295 39 H15 -0.9584 -0.7640 3.9847 H 1 noname 0.0279 40 H16 -2.4941 -1.7734 3.5523 H 1 noname 0.0279 41 H17 -1.3108 -3.7463 3.9545 H 1 noname 0.0264 42 H18 0.2250 -2.7370 4.3869 H 1 noname 0.0264 43 H19 -1.4699 -3.7438 6.2312 H 1 noname 0.0230 44 H20 -0.5920 -2.2058 6.4103 H 1 noname 0.0230 45 H21 -2.2833 -2.2058 5.8553 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 18 19 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 7 28 1 31 10 29 1 32 10 30 1 33 10 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 24 45 1 @SUBSTRUCTURE 1 noname 1