@MOLECULE DB00967 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5880 2.5747 -2.7800 Cl 1 noname -0.0839 2 C1 1.3678 1.5916 -2.1551 C.2 1 noname -0.0096 3 C2 1.7179 0.4738 -1.3434 C.2 1 noname -0.0258 4 C3 0.0149 1.8930 -2.4472 C.2 1 noname -0.0302 5 C4 0.6718 -0.3073 -0.7574 C.2 1 noname -0.0288 6 C5 -1.0224 1.1206 -1.8861 C.2 1 noname -0.0344 7 C6 -0.7333 0.0589 -0.9555 C.2 1 noname -0.0390 8 C7 1.2373 -1.4634 -0.0345 C.3 1 noname 0.0149 9 C8 -1.8587 -0.5146 -0.2804 C.2 1 noname -0.0098 10 C9 0.3684 -2.3055 0.9141 C.3 1 noname 0.0189 11 C10 -1.9272 -1.9247 -0.1682 C.2 1 noname 0.0098 12 C11 -2.8267 0.2665 0.3153 C.2 1 noname -0.0322 13 C12 -0.8958 -2.7895 0.3514 C.2 1 noname -0.0138 14 N1 -3.1128 -2.5233 -0.5486 N.2 1 noname -0.2477 15 C13 -2.7904 1.7335 0.4634 C.3 1 noname -0.0184 16 C14 -3.8939 -0.2391 1.1664 C.3 1 noname -0.0184 17 C15 -1.1360 -4.1913 0.4102 C.2 1 noname -0.0438 18 C16 -3.3758 -3.8667 -0.4854 C.2 1 noname -0.0109 19 C17 -1.9655 1.9317 1.7814 C.3 1 noname -0.0010 20 C18 -3.2471 -0.1970 2.6012 C.3 1 noname -0.0010 21 C19 -2.3730 -4.7376 -0.0076 C.2 1 noname -0.0326 22 N2 -2.4318 1.0388 2.9029 N.3 1 noname -0.3160 23 H1 2.7647 0.2214 -1.1742 H 1 noname 0.0641 24 H2 -0.2296 2.7246 -3.1080 H 1 noname 0.0638 25 H3 -2.0500 1.3447 -2.1724 H 1 noname 0.0629 26 H4 1.5268 -2.1435 -0.8356 H 1 noname 0.0319 27 H5 2.0002 -1.0137 0.6010 H 1 noname 0.0319 28 H6 0.9358 -3.2110 1.1291 H 1 noname 0.0320 29 H7 0.0697 -1.6437 1.7271 H 1 noname 0.0320 30 H8 -2.2193 2.1290 -0.3765 H 1 noname 0.0326 31 H9 -3.8145 2.0668 0.6312 H 1 noname 0.0326 32 H10 -4.7094 0.4826 1.1173 H 1 noname 0.0326 33 H11 -4.0661 -1.2763 0.8790 H 1 noname 0.0326 34 H12 -0.3584 -4.8586 0.7819 H 1 noname 0.0626 35 H13 -4.3521 -4.2312 -0.8051 H 1 noname 0.0839 36 H14 -0.9456 1.6137 1.5651 H 1 noname 0.0431 37 H15 -2.1585 2.9485 2.1235 H 1 noname 0.0431 38 H16 -4.0746 -0.1628 3.3099 H 1 noname 0.0431 39 H17 -2.5307 -1.0176 2.6391 H 1 noname 0.0431 40 H18 -2.5506 -5.8120 0.0379 H 1 noname 0.0638 41 H19 -2.1976 1.2690 3.8581 H 1 noname 0.1222 @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 9 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 13 2 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 2 20 15 19 1 21 16 20 1 22 17 21 2 23 18 21 1 24 19 22 1 25 20 22 1 26 3 23 1 27 4 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 10 28 1 32 10 29 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 @SUBSTRUCTURE 1 noname 1