@MOLECULE DB01239 39 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5861 0.0562 1.0254 Cl 1 noname -0.0835 2 C1 1.9367 0.3961 0.9264 C.2 1 noname -0.0054 3 C2 1.2905 0.3686 -0.3392 C.2 1 noname -0.0071 4 C3 1.2098 0.7071 2.1145 C.2 1 noname -0.0200 5 C4 -0.1006 0.6692 -0.3898 C.2 1 noname -0.0051 6 C5 -0.1831 1.0139 2.0701 C.2 1 noname -0.0216 7 C6 -0.8343 1.0091 0.7966 C.2 1 noname -0.0096 8 C7 -0.7178 0.5946 -1.7296 C.2 1 noname -0.0240 9 S1 -2.5260 1.5174 0.6528 S.3 1 noname -0.0955 10 C8 -1.7285 1.6462 -2.0245 C.2 1 noname -0.0154 11 C9 -0.3929 -0.3469 -2.6111 C.2 1 noname -0.0512 12 C10 -2.6071 2.1585 -1.0102 C.2 1 noname -0.0129 13 C11 -1.8315 2.0731 -3.3816 C.2 1 noname -0.0408 14 C12 -1.0222 -0.3722 -3.8949 C.3 1 noname -0.0213 15 C13 -3.5692 3.1690 -1.3220 C.2 1 noname -0.0319 16 C14 -2.8252 3.0471 -3.6989 C.2 1 noname -0.0542 17 C15 -0.4732 -1.5455 -4.7090 C.3 1 noname 0.0011 18 C16 -3.6719 3.5946 -2.6782 C.2 1 noname -0.0538 19 N1 -1.1166 -1.5713 -6.0216 N.3 1 noname -0.3090 20 C17 -0.5921 -2.6926 -6.7995 C.3 1 noname -0.0136 21 C18 -0.8408 -0.3193 -6.7242 C.3 1 noname -0.0136 22 H1 1.8456 0.1241 -1.2449 H 1 noname 0.0645 23 H2 1.7281 0.7104 3.0734 H 1 noname 0.0638 24 H3 -0.7334 1.2450 2.9822 H 1 noname 0.0635 25 H4 0.3593 -1.0692 -2.2939 H 1 noname 0.0583 26 H5 -1.1732 1.6685 -4.1504 H 1 noname 0.0629 27 H6 -2.0775 -0.5634 -3.7003 H 1 noname 0.0323 28 H7 -0.7176 0.5505 -4.3888 H 1 noname 0.0323 29 H8 -4.2049 3.6017 -0.5495 H 1 noname 0.0634 30 H9 -2.9386 3.3765 -4.7318 H 1 noname 0.0622 31 H10 0.5827 -1.3504 -4.8961 H 1 noname 0.0433 32 H11 -0.7772 -2.4644 -4.2076 H 1 noname 0.0433 33 H12 -4.4110 4.3520 -2.9393 H 1 noname 0.0623 34 H13 -0.2300 -3.4665 -6.1227 H 1 noname 0.0394 35 H14 -1.3837 -3.1007 -7.4279 H 1 noname 0.0394 36 H15 0.2286 -2.3464 -7.4279 H 1 noname 0.0394 37 H16 -0.6659 0.4742 -5.9977 H 1 noname 0.0394 38 H17 0.0438 -0.4408 -7.3495 H 1 noname 0.0394 39 H18 -1.6945 -0.0578 -7.3495 H 1 noname 0.0394 @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 2 12 9 12 1 13 10 13 1 14 10 12 2 15 11 14 1 16 12 15 1 17 13 16 2 18 14 17 1 19 15 18 2 20 16 18 1 21 17 19 1 22 19 20 1 23 19 21 1 24 3 22 1 25 4 23 1 26 6 24 1 27 11 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 @SUBSTRUCTURE 1 noname 1