@MOLECULE 3-[(1e,7e)-8-(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 O -8.8331 -1.5625 0.1346 O.3 1 UNL11111111 -0.4590 2 C -7.5346 -1.7106 0.5132 C.2 1 UNL11111111 0.1209 3 O -7.1938 -2.6779 1.1454 O.2 1 UNL11111111 -0.2988 4 C -6.7023 -0.5865 0.0598 C.ar 1 UNL11111111 0.4227 5 C -7.2480 0.4829 -0.6530 C.ar 1 UNL11111111 -0.3265 6 C -6.4210 1.5266 -1.0623 C.ar 1 UNL11111111 -0.2220 7 C -5.3406 -0.6192 0.3659 C.ar 1 UNL11111111 -0.5556 8 C -4.5139 0.4291 -0.0473 C.ar 1 UNL11111111 0.2557 9 C -5.0611 1.5010 -0.7638 C.ar 1 UNL11111111 -0.1902 10 C -3.0854 0.3719 0.2853 C.2 1 UNL11111111 -0.1313 11 N -2.2999 1.3196 -0.1172 N.2 1 UNL11111111 -0.3792 12 O -0.9951 1.1133 0.2865 O.2 1 UNL11111111 0.1071 13 C -0.1888 2.1728 -0.2677 C.3 1 UNL11111111 -0.4077 14 C 1.1612 1.9697 0.4062 C.3 1 UNL11111111 -0.4483 15 O 1.7720 0.9446 -0.4150 O.2 1 UNL11111111 0.1658 16 N 3.0770 0.8065 -0.0353 N.2 1 UNL11111111 -0.2974 17 C 3.6912 -0.1444 -0.6639 C.2 1 UNL11111111 -0.3298 18 C 5.1157 -0.3991 -0.3577 C.2 1 UNL11111111 0.6040 19 N 5.7563 0.4536 0.5267 N.am 1 UNL11111111 -0.4784 20 C 5.7824 -1.4374 -0.9296 C.2 1 UNL11111111 -0.7150 21 C 7.1808 -1.6890 -0.6329 C.2 1 UNL11111111 0.5085 22 O 7.8795 -2.5713 -1.0699 O.2 1 UNL11111111 -0.3352 23 N 7.7859 -0.7783 0.2828 N.am 1 UNL11111111 -0.5214 24 C 7.1168 0.2884 0.8767 C.2 1 UNL11111111 0.3524 25 O 7.6390 1.0553 1.6546 O.2 1 UNL11111111 -0.3107 26 H -9.4118 -2.3082 0.4336 H 1 UNL11111111 0.3718 27 H -8.3157 0.4996 -0.8873 H 1 UNL11111111 0.2771 28 H -6.8389 2.3649 -1.6180 H 1 UNL11111111 0.2116 29 H -4.9331 -1.4668 0.9263 H 1 UNL11111111 0.2882 30 H -4.4131 2.3198 -1.0888 H 1 UNL11111111 0.2182 31 H -2.7506 -0.4962 0.8732 H 1 UNL11111111 0.2317 32 H -0.1447 2.0534 -1.3665 H 1 UNL11111111 0.2356 33 H -0.6316 3.1568 -0.0306 H 1 UNL11111111 0.2479 34 H 1.7773 2.8853 0.4037 H 1 UNL11111111 0.2494 35 H 1.0715 1.5902 1.4413 H 1 UNL11111111 0.2520 36 H 3.2403 -0.7998 -1.4232 H 1 UNL11111111 0.2808 37 H 8.7705 -0.9131 0.5255 H 1 UNL11111111 0.3551 38 H 5.2423 1.2216 0.9620 H 1 UNL11111111 0.3731 39 H 5.3170 -2.1282 -1.6288 H 1 UNL11111111 0.2767 @BOND 1 39 20 1 2 28 6 1 3 36 17 1 4 32 13 1 5 30 9 1 6 22 21 2 7 6 9 ar 8 6 5 ar 9 20 21 1 10 20 18 2 11 27 5 1 12 9 8 ar 13 17 18 1 14 17 16 2 15 5 4 ar 16 21 23 am 17 15 16 1 18 15 14 1 19 18 19 1 20 13 33 1 21 13 12 1 22 13 14 1 23 11 10 2 24 11 12 1 25 8 10 1 26 8 7 ar 27 4 7 ar 28 4 2 1 29 1 26 1 30 1 2 1 31 23 37 1 32 23 24 am 33 10 31 1 34 7 29 1 35 34 14 1 36 14 35 1 37 2 3 2 38 19 24 am 39 19 38 1 40 24 25 2