@MOLECULE (trans-4-{2-[(1r)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl}cyclohexyl)acetonitrile 45 48 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.8060 -1.2535 0.1410 C.ar 1 UNL1 0.1177 2 N -3.4320 -2.5223 0.0834 N.ar 1 UNL1 -0.4008 3 C -2.0865 -2.7634 -0.0075 C.ar 1 UNL1 0.2195 4 C -1.0178 -1.8011 -0.0457 C.ar 1 UNL1 -0.1529 5 N -1.5285 -4.0323 -0.0826 N.ar 1 UNL1 -0.3236 6 C -0.1429 -3.8920 -0.1675 C.ar 1 UNL1 -0.0329 7 C 0.1939 -2.5450 -0.1477 C.ar 1 UNL1 -0.2295 8 C -2.8521 -0.1999 0.1085 C.ar 1 UNL1 -0.0667 9 C -1.4421 -0.4663 0.0213 C.ar 1 UNL1 0.1132 10 N -0.8224 0.7765 0.0184 N.ar 1 UNL1 -0.3302 11 C -1.8478 1.7433 0.0999 C.ar 1 UNL1 0.1632 12 N -3.0549 1.1742 0.1495 N.ar 1 UNL1 -0.3739 13 C 0.6133 1.0536 -0.0387 C.3 1 UNL1 0.0975 14 C -1.6250 3.2313 0.1133 C.3 1 UNL1 0.1907 15 C 1.3141 0.4817 1.2073 C.3 1 UNL1 -0.2990 16 C 2.7816 0.9240 1.2438 C.3 1 UNL1 -0.2786 17 C 3.3603 1.1311 -0.1694 C.3 1 UNL1 -0.0801 18 C 2.7054 0.1727 -1.1747 C.3 1 UNL1 -0.2706 19 C 1.2174 0.4968 -1.3468 C.3 1 UNL1 -0.3052 20 O -2.6205 3.8645 0.8737 O.3 1 UNL1 -0.5319 21 C -1.6320 3.7693 -1.3181 C.3 1 UNL1 -0.4933 22 C 4.8959 0.9514 -0.1634 C.3 1 UNL1 -0.2923 23 C 5.2829 -0.3969 0.1778 C.1 1 UNL1 0.1238 24 N 5.5920 -1.4775 0.4519 N.1 1 UNL1 -0.2668 25 H -4.8794 -1.0373 0.2152 H 1 UNL1 0.1939 26 H -2.0462 -4.8829 -0.0736 H 1 UNL1 0.3239 27 H 0.4995 -4.7506 -0.2344 H 1 UNL1 0.1715 28 H 1.1826 -2.1402 -0.1991 H 1 UNL1 0.1691 29 H 0.7429 2.1722 -0.0339 H 1 UNL1 0.1457 30 H -0.6933 3.5126 0.6634 H 1 UNL1 0.1479 31 H 1.2415 -0.6244 1.2135 H 1 UNL1 0.1664 32 H 0.7899 0.8079 2.1265 H 1 UNL1 0.1578 33 H 3.3682 0.1650 1.7985 H 1 UNL1 0.1517 34 H 2.8852 1.8582 1.8268 H 1 UNL1 0.1401 35 H 3.1485 2.1811 -0.4928 H 1 UNL1 0.1410 36 H 2.8330 -0.8744 -0.8327 H 1 UNL1 0.1543 37 H 3.2159 0.2262 -2.1540 H 1 UNL1 0.1401 38 H 1.0691 1.2283 -2.1626 H 1 UNL1 0.1459 39 H 0.6714 -0.4122 -1.6745 H 1 UNL1 0.1690 40 H -3.5138 3.4919 0.6730 H 1 UNL1 0.3443 41 H -2.5638 3.5072 -1.8383 H 1 UNL1 0.1704 42 H -0.8011 3.3758 -1.9102 H 1 UNL1 0.1505 43 H -1.5649 4.8652 -1.3139 H 1 UNL1 0.1665 44 H 5.3528 1.6780 0.5506 H 1 UNL1 0.1765 45 H 5.3083 1.2289 -1.1632 H 1 UNL1 0.1758 @BOND 1 38 19 1 2 37 18 1 3 42 21 1 4 41 21 1 5 39 19 1 6 19 18 1 7 19 13 1 8 21 43 1 9 21 14 1 10 18 36 1 11 18 17 1 12 45 22 1 13 35 17 1 14 27 6 1 15 28 7 1 16 17 22 1 17 17 16 1 18 6 7 ar 19 6 5 ar 20 22 23 1 21 22 44 1 22 7 4 ar 23 5 26 1 24 5 3 ar 25 4 3 ar 26 4 9 ar 27 13 29 1 28 13 10 1 29 13 15 1 30 3 2 ar 31 10 9 ar 32 10 11 ar 33 9 8 ar 34 2 1 ar 35 11 14 1 36 11 12 ar 37 8 1 ar 38 8 12 ar 39 14 30 1 40 14 20 1 41 1 25 1 42 23 24 3 43 40 20 1 44 15 31 1 45 15 16 1 46 15 32 1 47 16 33 1 48 16 34 1