@MOLECULE trans-4-{2-[(1r)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6h)-yl}cyclohexanecarbonitrile 42 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.7809 1.1236 0.0690 C.ar 1 UNL1 0.1199 2 N -4.3974 -0.0483 0.0563 N.ar 1 UNL1 -0.3999 3 C -3.6026 -1.1639 0.0037 C.ar 1 UNL1 0.2214 4 C -2.1668 -1.2188 -0.0417 C.ar 1 UNL1 -0.1555 5 N -4.0826 -2.4662 -0.0145 N.ar 1 UNL1 -0.3220 6 C -2.9885 -3.3308 -0.0691 C.ar 1 UNL1 -0.0372 7 C -1.8088 -2.5968 -0.0871 C.ar 1 UNL1 -0.2247 8 C -2.3616 1.2144 0.0283 C.ar 1 UNL1 -0.0677 9 C -1.5441 0.0361 -0.0285 C.ar 1 UNL1 0.1026 10 N -0.2315 0.4812 -0.0656 N.ar 1 UNL1 -0.3214 11 C -0.2784 1.8924 -0.0319 C.ar 1 UNL1 0.1662 12 N -1.5400 2.3342 0.0259 N.ar 1 UNL1 -0.3683 13 C 0.9398 -0.3956 -0.0785 C.3 1 UNL1 0.0926 14 C 0.9204 2.8023 -0.0235 C.3 1 UNL1 0.1876 15 C 1.7705 -0.1914 1.2034 C.3 1 UNL1 -0.2991 16 C 2.9190 -1.2017 1.2655 C.3 1 UNL1 -0.2631 17 C 3.5072 -1.4978 -0.1336 C.3 1 UNL1 -0.0919 18 C 3.2663 -0.3196 -1.0973 C.3 1 UNL1 -0.2585 19 C 1.7680 -0.1689 -1.3661 C.3 1 UNL1 -0.3038 20 O 1.0553 3.3576 1.2630 O.3 1 UNL1 -0.5430 21 C 0.7701 3.8970 -1.0753 C.3 1 UNL1 -0.4907 22 C 4.9297 -1.7635 -0.0282 C.1 1 UNL1 0.0903 23 N 6.0631 -1.9780 0.0521 N.1 1 UNL1 -0.2572 24 H -4.4001 2.0289 0.1111 H 1 UNL1 0.1945 25 H -5.0457 -2.7191 0.0104 H 1 UNL1 0.3247 26 H -3.1248 -4.3959 -0.0910 H 1 UNL1 0.1687 27 H -0.8173 -2.9921 -0.1267 H 1 UNL1 0.1638 28 H 0.5626 -1.4588 -0.0819 H 1 UNL1 0.1591 29 H 1.8828 2.2468 -0.1422 H 1 UNL1 0.1524 30 H 1.1202 -0.2963 2.0962 H 1 UNL1 0.1639 31 H 2.1591 0.8451 1.2619 H 1 UNL1 0.1667 32 H 2.5752 -2.1472 1.7277 H 1 UNL1 0.1486 33 H 3.7059 -0.8132 1.9435 H 1 UNL1 0.1571 34 H 2.9968 -2.4098 -0.5547 H 1 UNL1 0.1700 35 H 3.8095 -0.4795 -2.0489 H 1 UNL1 0.1498 36 H 3.6846 0.6125 -0.6689 H 1 UNL1 0.1548 37 H 1.5596 0.8240 -1.8084 H 1 UNL1 0.1578 38 H 1.4394 -0.8901 -2.1405 H 1 UNL1 0.1556 39 H 0.2412 3.8499 1.5176 H 1 UNL1 0.3360 40 H -0.1786 4.4424 -0.9546 H 1 UNL1 0.1784 41 H 0.7757 3.4885 -2.0912 H 1 UNL1 0.1573 42 H 1.5840 4.6281 -0.9922 H 1 UNL1 0.1641 @BOND 1 38 19 1 2 41 21 1 3 35 18 1 4 37 19 1 5 19 18 1 6 19 13 1 7 18 36 1 8 18 17 1 9 21 42 1 10 21 40 1 11 21 14 1 12 34 17 1 13 29 14 1 14 17 22 1 15 17 16 1 16 27 7 1 17 26 6 1 18 7 6 ar 19 7 4 ar 20 28 13 1 21 13 10 1 22 13 15 1 23 6 5 ar 24 10 11 ar 25 10 9 ar 26 4 9 ar 27 4 3 ar 28 11 14 1 29 11 12 ar 30 9 8 ar 31 22 23 3 32 14 20 1 33 5 3 ar 34 5 25 1 35 3 2 ar 36 12 8 ar 37 8 1 ar 38 2 1 ar 39 1 24 1 40 15 31 1 41 15 16 1 42 15 30 1 43 20 39 1 44 16 32 1 45 16 33 1