@MOLECULE HT2LIG000158 67 71 1 SMALL USER_CHARGES @ATOM 1 C1 2.7289 -3.7905 -4.4782 C.3 1 UNK 0.0000 2 O2 3.7796 -2.8567 -4.6843 O.3 1 UNK 0.0000 3 C3 3.8811 -1.7920 -3.8117 C.ar 1 UNK 0.0000 4 C4 2.9371 -1.4944 -2.8016 C.ar 1 UNK 0.0000 5 C5 3.1314 -0.3943 -1.9366 C.ar 1 UNK 0.0000 6 C6 4.2752 0.4187 -2.0944 C.ar 1 UNK 0.0000 7 C7 5.2159 0.1558 -3.1193 C.ar 1 UNK 0.0000 8 O8 6.3358 0.9277 -3.3508 O.3 1 UNK 0.0000 9 C9 6.4954 2.1298 -2.6145 C.3 1 UNK 0.0000 10 C10 5.0045 -0.9567 -3.9620 C.ar 1 UNK 0.0000 11 O11 5.8858 -1.2554 -4.9574 O.3 1 UNK 0.0000 12 C12 2.1096 -0.0577 -0.8492 C.3 1 UNK 0.0000 13 C13 1.0769 0.9933 -1.3176 C.3 1 UNK 0.0000 14 C14 1.4329 2.0411 -2.3842 C.3 1 UNK 0.0000 15 O15 0.1603 2.3809 -2.9259 O.3 1 UNK 0.0000 16 C16 -0.7559 1.4245 -2.7392 C.2 1 UNK 0.0000 17 O17 -1.9135 1.4043 -3.1466 O.2 1 UNK 0.0000 18 C18 -0.1064 0.3034 -1.9582 C.3 1 UNK 0.0000 19 C19 -0.9175 -0.4985 -0.9343 C.3 1 UNK 0.0000 20 O20 -1.4548 0.3322 0.0981 O.3 1 UNK 0.0000 21 C21 -2.7694 0.6350 0.2688 C.2 1 UNK 0.0000 22 O22 -3.1937 1.0885 1.3258 O.2 1 UNK 0.0000 23 N23 -3.5314 0.4214 -0.8678 N.am 1 UNK 0.0000 24 C24 -4.9425 0.7660 -0.9547 C.3 1 UNK 0.0000 25 C25 -5.8193 -0.1652 -0.0946 C.3 1 UNK 0.0000 26 N26 -7.2434 0.0352 -0.3582 N.3 1 UNK 0.0000 27 C27 -7.7058 1.3288 0.1377 C.3 1 UNK 0.0000 28 C28 -8.0054 -1.0166 0.3048 C.3 1 UNK 0.0000 29 C29 0.0212 -1.5209 -0.3000 C.ar 1 UNK 0.0000 30 C30 -0.5466 -2.6929 0.2533 C.ar 1 UNK 0.0000 31 C31 0.3106 -3.6299 0.8473 C.ar 1 UNK 0.0000 32 O32 -0.0005 -4.8160 1.4273 O.3 1 UNK 0.0000 33 C33 1.2178 -5.3596 1.8668 C.3 1 UNK 0.0000 34 O34 2.2604 -4.4806 1.5282 O.3 1 UNK 0.0000 35 C35 1.6719 -3.4278 0.9073 C.ar 1 UNK 0.0000 36 C36 2.2699 -2.2758 0.3775 C.ar 1 UNK 0.0000 37 C37 1.4408 -1.3074 -0.2437 C.ar 1 UNK 0.0000 38 H38 2.6744 0.3953 -0.0320 H 1 UNK 0.0000 39 H39 0.7197 1.5238 -0.4323 H 1 UNK 0.0000 40 H40 0.2567 -0.3922 -2.7151 H 1 UNK 0.0000 41 H41 -1.6980 -1.0580 -1.4509 H 1 UNK 0.0000 42 H42 2.7752 -4.2306 -3.4809 H 1 UNK 0.0000 43 H43 2.8213 -4.6023 -5.1995 H 1 UNK 0.0000 44 H44 1.7513 -3.3299 -4.6250 H 1 UNK 0.0000 45 H45 2.0592 -2.1086 -2.6738 H 1 UNK 0.0000 46 H46 4.4090 1.2546 -1.4253 H 1 UNK 0.0000 47 H47 5.6445 2.7982 -2.7535 H 1 UNK 0.0000 48 H48 7.3843 2.6518 -2.9692 H 1 UNK 0.0000 49 H49 6.6316 1.9304 -1.5511 H 1 UNK 0.0000 50 H50 5.5742 -2.0280 -5.4066 H 1 UNK 0.0000 51 H51 1.9373 2.9094 -1.9601 H 1 UNK 0.0000 52 H52 2.0509 1.6308 -3.1830 H 1 UNK 0.0000 53 H53 -3.0397 0.2209 -1.7258 H 1 UNK 0.0000 54 H54 -5.0606 1.8093 -0.6606 H 1 UNK 0.0000 55 H55 -5.2430 0.6980 -2.0008 H 1 UNK 0.0000 56 H56 -5.5622 -1.1977 -0.3386 H 1 UNK 0.0000 57 H57 -5.6064 -0.0313 0.9679 H 1 UNK 0.0000 58 H58 -7.5005 1.4464 1.2033 H 1 UNK 0.0000 59 H59 -8.7810 1.4352 -0.0153 H 1 UNK 0.0000 60 H60 -7.2288 2.1521 -0.3948 H 1 UNK 0.0000 61 H61 -7.7099 -2.0009 -0.0618 H 1 UNK 0.0000 62 H62 -7.8577 -0.9981 1.3860 H 1 UNK 0.0000 63 H63 -9.0720 -0.9035 0.1060 H 1 UNK 0.0000 64 H64 -1.6127 -2.8664 0.2285 H 1 UNK 0.0000 65 H65 1.1890 -5.4947 2.9489 H 1 UNK 0.0000 66 H66 1.3819 -6.3258 1.3881 H 1 UNK 0.0000 67 H67 3.3408 -2.1448 0.4340 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 3 10 ar 7 3 4 ar 8 4 5 ar 9 4 45 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 46 1 14 7 8 1 15 7 10 ar 16 8 9 1 17 9 47 1 18 9 48 1 19 9 49 1 20 10 11 1 21 11 50 1 22 12 38 1 23 12 37 1 24 12 13 1 25 13 39 1 26 13 18 1 27 13 14 1 28 14 15 1 29 14 51 1 30 14 52 1 31 15 16 1 32 16 17 2 33 16 18 1 34 18 40 1 35 18 19 1 36 19 41 1 37 19 20 1 38 19 29 1 39 20 21 1 40 21 22 2 41 21 23 am BACKBONE|DICT|INTERRES 42 23 24 1 43 23 53 1 44 24 25 1 45 24 54 1 46 24 55 1 47 25 26 1 48 25 56 1 49 25 57 1 50 26 27 1 51 26 28 1 52 27 58 1 53 27 59 1 54 27 60 1 55 28 61 1 56 28 62 1 57 28 63 1 58 29 37 ar 59 29 30 ar 60 30 31 ar 61 30 64 1 62 31 35 ar 63 31 32 1 64 32 33 1 65 33 34 1 66 33 65 1 67 33 66 1 68 34 35 1 69 35 36 ar 70 36 37 ar 71 36 67 1 @SUBSTRUCTURE 1 UNK 1 GROUP 0 **** 0 ROOT