@MOLECULE 3-oxo-3-[(3r)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(5h)-yl)-1-piperidinyl]propanenitrile 38 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.3059 -1.4873 0.4369 C.ar 1 UNL1 0.1376 2 N -4.9238 -0.3301 0.2695 N.ar 1 UNL1 -0.3964 3 C -2.7044 0.8164 -0.0914 C.ar 1 UNL1 -0.1661 4 C -4.1386 0.7685 0.0179 C.ar 1 UNL1 0.2283 5 N -4.6235 2.0510 -0.1759 N.ar 1 UNL1 -0.3134 6 C -3.5348 2.8994 -0.3972 C.ar 1 UNL1 -0.0384 7 C -2.3529 2.1707 -0.3513 C.ar 1 UNL1 -0.1995 8 C -2.8896 -1.5813 0.3513 C.ar 1 UNL1 -0.1474 9 C -2.0800 -0.4228 0.0829 C.ar 1 UNL1 0.1203 10 N -0.7820 -0.8980 0.0804 N.ar 1 UNL1 -0.2370 11 N -0.8056 -2.2593 0.3163 N.ar 1 UNL1 -0.0252 12 N -2.0095 -2.6613 0.4818 N.ar 1 UNL1 -0.1459 13 C 0.4412 -0.1624 -0.2408 C.3 1 UNL1 0.0638 14 C 1.4892 -0.3713 0.8961 C.3 1 UNL1 -0.0905 15 N 2.8448 -0.1678 0.3746 N.am 1 UNL1 -0.4638 16 C 3.2590 -1.1951 -0.5958 C.3 1 UNL1 -0.0740 17 C 2.0629 -1.7052 -1.4285 C.3 1 UNL1 -0.2959 18 C 1.0089 -0.6122 -1.6061 C.3 1 UNL1 -0.2862 19 C 3.3067 1.1369 0.3330 C.2 1 UNL1 0.5775 20 O 2.6737 2.0356 0.8473 O.2 1 UNL1 -0.5101 21 C 4.6725 1.4343 -0.2827 C.3 1 UNL1 -0.3588 22 C 5.7109 0.5610 0.1955 C.1 1 UNL1 0.1162 23 N 6.5537 -0.1328 0.5769 N.1 1 UNL1 -0.2311 24 H -4.9207 -2.3739 0.6437 H 1 UNL1 0.1971 25 H -5.5866 2.3074 -0.1513 H 1 UNL1 0.3261 26 H -3.6786 3.9502 -0.5688 H 1 UNL1 0.1724 27 H -1.3617 2.5538 -0.4782 H 1 UNL1 0.1723 28 H 0.1720 0.9301 -0.2893 H 1 UNL1 0.1672 29 H 1.4214 -1.4032 1.3171 H 1 UNL1 0.1791 30 H 1.2907 0.3327 1.7383 H 1 UNL1 0.1795 31 H 3.7124 -2.0386 -0.0202 H 1 UNL1 0.1587 32 H 4.0534 -0.8109 -1.2667 H 1 UNL1 0.1336 33 H 1.6000 -2.5866 -0.9332 H 1 UNL1 0.1738 34 H 2.4156 -2.0699 -2.4099 H 1 UNL1 0.1484 35 H 1.4411 0.2618 -2.1293 H 1 UNL1 0.1501 36 H 0.1917 -0.9744 -2.2615 H 1 UNL1 0.1626 37 H 4.9232 2.5051 -0.0354 H 1 UNL1 0.2188 38 H 4.5959 1.4177 -1.3970 H 1 UNL1 0.1961 @BOND 1 34 17 1 2 36 18 1 3 35 18 1 4 18 17 1 5 18 13 1 6 17 33 1 7 17 16 1 8 38 21 1 9 32 16 1 10 16 31 1 11 16 15 1 12 26 6 1 13 27 7 1 14 6 7 ar 15 6 5 ar 16 7 3 ar 17 28 13 1 18 21 37 1 19 21 22 1 20 21 19 1 21 13 10 1 22 13 14 1 23 5 25 1 24 5 4 ar 25 3 4 ar 26 3 9 ar 27 4 2 ar 28 10 9 ar 29 10 11 ar 30 9 8 ar 31 22 23 3 32 2 1 ar 33 11 12 ar 34 19 15 am 35 19 20 2 36 8 1 ar 37 8 12 ar 38 15 14 1 39 1 24 1 40 14 29 1 41 14 30 1