@MOLECULE HT2LIG000017 58 63 1 SMALL USER_CHARGES @ATOM 1 C1 -1.3165 -3.2603 7.7967 C.3 1 UNK 0.0000 2 O2 -0.5492 -4.2208 7.0806 O.3 1 UNK 0.0000 3 C3 -0.4250 -4.0608 5.7161 C.2 1 UNK 0.0000 4 C4 -1.2057 -3.2424 4.9683 C.2 1 UNK 0.0000 5 C5 -1.0279 -3.0315 3.5346 C.2 1 UNK 0.0000 6 C6 -0.0360 -3.6824 2.8822 C.2 1 UNK 0.0000 7 C7 0.8877 -4.6092 3.5594 C.2 1 UNK 0.0000 8 O8 1.7933 -5.1876 2.9564 O.2 1 UNK 0.0000 9 C9 0.6805 -4.8200 5.0825 C.2 1 UNK 0.0000 10 O10 1.4181 -5.5857 5.7067 O.2 1 UNK 0.0000 11 C11 -1.9653 -2.0670 2.7942 C.3 1 UNK 0.0000 12 C12 -1.5395 -0.5837 2.8409 C.3 1 UNK 0.0000 13 C13 -0.3990 -0.2997 1.8920 C.3 1 UNK 0.0000 14 C14 0.1435 1.0403 2.3994 C.3 1 UNK 0.0000 15 O15 -0.0760 0.9393 3.8021 O.3 1 UNK 0.0000 16 C16 -1.0290 0.0538 4.1226 C.2 1 UNK 0.0000 17 O17 -1.4507 -0.2018 5.2470 O.2 1 UNK 0.0000 18 C18 -0.8369 -0.4748 0.4251 C.3 1 UNK 0.0000 19 N19 -1.3916 0.7419 -0.1774 N.pl3 1 UNK 0.0000 20 C20 -2.6073 1.3284 0.2066 C.ar 1 UNK 0.0000 21 C21 -3.7989 0.5935 0.4021 C.ar 1 UNK 0.0000 22 C22 -4.9840 1.2450 0.7940 C.ar 1 UNK 0.0000 23 C23 -5.0039 2.6401 0.9908 C.ar 1 UNK 0.0000 24 C24 -3.8202 3.3788 0.7785 C.ar 1 UNK 0.0000 25 C25 -2.6351 2.7273 0.3834 C.ar 1 UNK 0.0000 26 C26 -6.2977 3.3209 1.4168 C.3 1 UNK 0.0000 27 F27 -7.2072 3.1834 0.4529 F 1 UNK 0.0000 28 F28 -6.7582 2.7456 2.5275 F 1 UNK 0.0000 29 F29 -6.1181 4.6209 1.6539 F 1 UNK 0.0000 30 C30 -1.6841 -1.7371 0.2333 C.ar 1 UNK 0.0000 31 C31 -1.9434 -2.1589 -1.0933 C.ar 1 UNK 0.0000 32 C32 -2.7301 -3.3024 -1.2896 C.ar 1 UNK 0.0000 33 O33 -3.1030 -3.8864 -2.4560 O.3 1 UNK 0.0000 34 C34 -3.8780 -5.0012 -2.0960 C.3 1 UNK 0.0000 35 O35 -3.9672 -5.0654 -0.6954 O.3 1 UNK 0.0000 36 C36 -3.2503 -4.0115 -0.2300 C.ar 1 UNK 0.0000 37 C37 -3.0195 -3.6265 1.0984 C.ar 1 UNK 0.0000 38 C38 -2.2253 -2.4776 1.3391 C.ar 1 UNK 0.0000 39 H39 -2.9305 -2.1266 3.3011 H 1 UNK 0.0000 40 H40 -2.3974 0.0176 2.5468 H 1 UNK 0.0000 41 H41 0.3793 -1.0417 2.0784 H 1 UNK 0.0000 42 H42 0.0792 -0.6571 -0.1397 H 1 UNK 0.0000 43 H43 -0.9926 -2.2408 7.5790 H 1 UNK 0.0000 44 H44 -1.1839 -3.4228 8.8666 H 1 UNK 0.0000 45 H45 -2.3813 -3.3556 7.5808 H 1 UNK 0.0000 46 H46 -2.0071 -2.6944 5.4395 H 1 UNK 0.0000 47 H47 0.1183 -3.5473 1.8222 H 1 UNK 0.0000 48 H48 -0.4189 1.8885 2.0106 H 1 UNK 0.0000 49 H49 1.1981 1.1780 2.1620 H 1 UNK 0.0000 50 H50 -0.7220 1.3434 -0.6373 H 1 UNK 0.0000 51 H51 -3.8423 -0.4707 0.2385 H 1 UNK 0.0000 52 H52 -5.8907 0.6758 0.9390 H 1 UNK 0.0000 53 H53 -3.8197 4.4499 0.9176 H 1 UNK 0.0000 54 H54 -1.7439 3.3178 0.2294 H 1 UNK 0.0000 55 H55 -1.5545 -1.6095 -1.9377 H 1 UNK 0.0000 56 H56 -3.4094 -5.9104 -2.4751 H 1 UNK 0.0000 57 H57 -4.8769 -4.9058 -2.5232 H 1 UNK 0.0000 58 H58 -3.4380 -4.2036 1.9100 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 3 9 1 7 3 4 2 8 4 5 1 9 4 46 1 10 5 6 2 11 5 11 1 12 6 7 1 13 6 47 1 14 7 8 2 15 7 9 1 16 9 10 2 17 11 39 1 18 11 38 1 19 11 12 1 20 12 40 1 21 12 16 1 22 12 13 1 23 13 41 1 24 13 14 1 25 13 18 1 26 14 15 1 27 14 48 1 28 14 49 1 29 15 16 1 30 16 17 2 31 18 42 1 32 18 19 1 33 18 30 1 34 19 20 1 35 19 50 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 51 1 40 22 23 ar 41 22 52 1 42 23 24 ar 43 23 26 1 44 24 25 ar 45 24 53 1 46 25 54 1 47 26 27 1 48 26 28 1 49 26 29 1 50 30 38 ar 51 30 31 ar 52 31 32 ar 53 31 55 1 54 32 36 ar 55 32 33 1 56 33 34 1 57 34 35 1 58 34 56 1 59 34 57 1 60 35 36 1 61 36 37 ar 62 37 38 ar 63 37 58 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT