@MOLECULE (7-{[2-(2-{[(3-chlorophenyl)carbamoyl]amino}-1,3-thiazol-5-yl)ethyl]amino}-1h-pyrazolo[4,3-d]pyrimidin-1-yl)acetic acid 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7798 -2.3109 -0.4223 C.2 1 UNL1111111111 0.6176 2 C 8.3196 1.8218 0.0159 C.ar 1 UNL1111111111 -0.0883 3 C -7.2076 0.1820 -0.3697 C.ar 1 UNL1111111111 -0.2409 4 C -8.5119 0.6052 -0.5756 C.ar 1 UNL1111111111 0.0785 5 C -9.4820 0.6061 0.4176 C.ar 1 UNL1111111111 -0.2270 6 C 5.0687 3.2334 1.0274 C.ar 1 UNL1111111111 0.2535 7 C -7.8229 -0.2738 1.9440 C.ar 1 UNL1111111111 -0.2708 8 C 6.9560 2.1606 0.3394 C.ar 1 UNL1111111111 0.1294 9 C 4.7771 1.0673 0.1645 C.ar 1 UNL1111111111 0.4105 10 C 6.1867 1.0144 -0.0607 C.ar 1 UNL1111111111 -0.1784 11 C -4.4389 -0.4038 0.4750 C.2 1 UNL1111111111 0.7082 12 C -2.0741 -0.9737 0.2470 C.ar 1 UNL1111111111 0.2784 13 C 0.3347 -0.9613 -0.4057 C.ar 1 UNL1111111111 -0.2032 14 C -0.5630 -0.5907 -1.3690 C.ar 1 UNL1111111111 0.0150 15 C 1.7962 -1.0742 -0.5464 C.3 1 UNL1111111111 -0.2729 16 C 2.5025 0.1494 0.0732 C.3 1 UNL1111111111 -0.0538 17 O 5.4872 -2.5045 -0.0343 O.3 1 UNL1111111111 -0.6102 18 O 7.6525 -3.0462 -0.0734 O.2 1 UNL1111111111 -0.4165 19 C 6.8430 -1.1005 -1.3447 C.3 1 UNL1111111111 -0.1337 20 N 7.1025 0.0887 -0.5572 N.ar 1 UNL1111111111 -0.1312 21 N 8.3593 0.6031 -0.5468 N.ar 1 UNL1111111111 -0.1613 22 N 4.2491 2.1878 0.7027 N.ar 1 UNL1111111111 -0.5330 23 N 6.3982 3.2666 0.8882 N.ar 1 UNL1111111111 -0.4230 24 N 3.9452 0.0417 -0.2210 N.pl3 1 UNL1111111111 -0.5102 25 S -0.5080 -1.3312 1.0926 S.2 1 UNL1111111111 0.0945 26 N -1.9092 -0.6155 -1.0073 N.ar 1 UNL1111111111 -0.3781 27 N -3.2712 -1.0759 0.9336 N.am 1 UNL1111111111 -0.5753 28 O -4.4378 0.3862 -0.4285 O.2 1 UNL1111111111 -0.4057 29 N -5.5773 -0.7627 1.2208 N.am 1 UNL1111111111 -0.5943 30 C -6.8629 -0.2612 0.9142 C.ar 1 UNL1111111111 0.2567 31 CL -8.9450 1.1491 -2.1381 Cl 1 UNL1111111111 -0.0758 32 C -9.1197 0.1575 1.6875 C.ar 1 UNL1111111111 -0.0684 33 H 9.1985 2.4224 0.1836 H 1 UNL1111111111 0.2098 34 H -6.4754 0.1971 -1.1837 H 1 UNL1111111111 0.2148 35 H -10.4967 0.9459 0.2200 H 1 UNL1111111111 0.1750 36 H 4.5679 4.1180 1.4567 H 1 UNL1111111111 0.2038 37 H -7.5574 -0.6141 2.9409 H 1 UNL1111111111 0.1600 38 H -0.3408 -0.2907 -2.3902 H 1 UNL1111111111 0.1906 39 H 2.1816 -2.0127 -0.0910 H 1 UNL1111111111 0.1577 40 H 2.0752 -1.1504 -1.6247 H 1 UNL1111111111 0.1719 41 H 2.1152 1.1002 -0.3680 H 1 UNL1111111111 0.1768 42 H 2.3207 0.2193 1.1690 H 1 UNL1111111111 0.1515 43 H 5.3618 -3.2476 0.6065 H 1 UNL1111111111 0.3735 44 H 7.6764 -1.2640 -2.0862 H 1 UNL1111111111 0.2138 45 H 5.8965 -0.9897 -1.9321 H 1 UNL1111111111 0.1915 46 H 4.3324 -0.8981 -0.2072 H 1 UNL1111111111 0.3240 47 H -3.3312 -1.7594 1.6802 H 1 UNL1111111111 0.3248 48 H -5.4768 -1.2246 2.1164 H 1 UNL1111111111 0.3150 49 H -9.8606 0.1477 2.4879 H 1 UNL1111111111 0.1554 @BOND 1 1 17 1 2 2 21 ar 3 2 33 1 4 3 30 ar 5 3 4 ar 6 3 34 1 7 4 5 ar 8 5 32 ar 9 5 35 1 10 6 22 ar 11 6 23 ar 12 6 36 1 13 7 32 ar 14 7 37 1 15 8 2 ar 16 8 10 ar 17 9 24 1 18 9 10 ar 19 10 20 ar 20 11 28 2 21 12 25 ar 22 13 25 ar 23 13 15 1 24 14 13 ar 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 24 1 30 16 41 1 31 16 42 1 32 17 43 1 33 18 1 2 34 19 1 1 35 19 44 1 36 19 45 1 37 20 19 1 38 20 21 ar 39 22 9 ar 40 23 8 ar 41 24 46 1 42 26 12 ar 43 26 14 ar 44 27 11 am 45 27 12 1 46 27 47 1 47 29 11 am 48 29 30 1 49 29 48 1 50 30 7 ar 51 31 4 1 52 32 49 1