@MOLECULE 5-[3-(benzyloxy)phenyl]-7-[trans-3-(1-pyrrolidinylmethyl)cyclobutyl]-7h-pyrrolo[2,3-d]pyrimidin-4-amine 65 70 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4883 -0.8767 -0.0875 C.3 1 UNL1 0.0804 2 C 3.7272 1.2007 -0.7895 C.3 1 UNL1 -0.1101 3 C 0.9946 -1.1251 -0.4980 C.ar 1 UNL1 -0.0468 4 C 2.5666 -4.9005 1.3514 C.ar 1 UNL1 0.2960 5 C -2.0907 -0.8594 -0.1964 C.ar 1 UNL1 -0.2525 6 C -2.0012 -2.9309 -1.4499 C.ar 1 UNL1 -0.2518 7 C -3.3412 -2.7903 -1.7890 C.ar 1 UNL1 -0.0635 8 C -4.0801 -1.6909 -1.3490 C.ar 1 UNL1 -0.3159 9 C -6.4710 2.9290 -0.6050 C.ar 1 UNL1 -0.1673 10 C -5.0667 2.4307 1.3020 C.ar 1 UNL1 -0.1348 11 C -6.7533 4.1822 -0.0666 C.ar 1 UNL1 -0.1421 12 C -5.3459 3.6889 1.8322 C.ar 1 UNL1 -0.1459 13 C -6.1896 4.5639 1.1502 C.ar 1 UNL1 -0.1504 14 C 5.0183 2.0165 -0.8589 C.3 1 UNL1 -0.1340 15 C -5.3415 0.6997 -0.4955 C.3 1 UNL1 -0.0601 16 H -1.1517 -5.8953 1.1723 H 1 UNL1 0.3213 17 H -1.7157 -4.4209 0.4791 H 1 UNL1 0.3224 18 C 0.0251 -2.0993 -0.2986 C.ar 1 UNL1 -0.0801 19 C 0.3218 -4.5120 0.7889 C.ar 1 UNL1 0.4737 20 C -1.3764 -1.9660 -0.6450 C.ar 1 UNL1 0.0867 21 C -3.4386 -0.7316 -0.5669 C.ar 1 UNL1 0.2673 22 C -5.6280 2.0537 0.0818 C.ar 1 UNL1 -0.0240 23 C 3.8218 -0.2027 -1.4542 C.3 1 UNL1 -0.3212 24 C 3.4152 0.5326 0.5805 C.3 1 UNL1 -0.3259 25 C 5.8706 4.3126 -1.0830 C.3 1 UNL1 -0.1144 26 C 4.2673 3.8775 0.5874 C.3 1 UNL1 -0.1134 27 C 6.5558 4.6951 0.2517 C.3 1 UNL1 -0.2992 28 C 5.5117 4.4019 1.3436 C.3 1 UNL1 -0.3000 29 O -4.0045 0.4026 -0.0783 O.3 1 UNL1 -0.3311 30 N -0.9534 -4.9960 0.7786 N.pl3 1 UNL1 -0.5822 31 N 3.0210 -3.7056 0.9392 N.ar 1 UNL1 -0.5263 32 N 1.2801 -5.3349 1.3076 N.ar 1 UNL1 -0.5862 33 N 4.6911 3.4617 -0.7744 N.3 1 UNL1 -0.4150 34 C 2.0630 -2.8866 0.4191 C.ar 1 UNL1 0.3065 35 C 0.6736 -3.2304 0.2926 C.ar 1 UNL1 -0.3096 36 N 2.2398 -1.6050 -0.0679 N.ar 1 UNL1 -0.2589 37 H 4.3022 -1.5258 0.3094 H 1 UNL1 0.1783 38 H 2.8817 1.8014 -1.1767 H 1 UNL1 0.1632 39 H 4.8054 -0.4689 -1.8471 H 1 UNL1 0.1511 40 H 3.0911 -0.3791 -2.2484 H 1 UNL1 0.1597 41 H 2.4404 0.7917 1.0025 H 1 UNL1 0.1588 42 H 4.1667 0.6871 1.3578 H 1 UNL1 0.1501 43 H 0.8920 -0.1411 -0.9194 H 1 UNL1 0.1840 44 H 5.7432 1.6895 -0.0855 H 1 UNL1 0.1230 45 H 5.5045 1.8407 -1.8464 H 1 UNL1 0.1411 46 H 3.3027 -5.6031 1.7759 H 1 UNL1 0.1923 47 H -1.6257 -0.1001 0.4280 H 1 UNL1 0.1804 48 H -1.4218 -3.7707 -1.8285 H 1 UNL1 0.1667 49 H -3.8231 -3.5421 -2.4136 H 1 UNL1 0.1450 50 H 5.4817 5.2179 -1.5978 H 1 UNL1 0.1448 51 H 6.5663 3.8206 -1.7834 H 1 UNL1 0.1285 52 H 3.7615 3.0614 1.1305 H 1 UNL1 0.1359 53 H 3.5193 4.6889 0.4534 H 1 UNL1 0.1428 54 H -5.1237 -1.5994 -1.6220 H 1 UNL1 0.1585 55 H 7.4732 4.1075 0.4090 H 1 UNL1 0.1358 56 H 6.8594 5.7526 0.2526 H 1 UNL1 0.1400 57 H 5.2713 5.3012 1.9297 H 1 UNL1 0.1399 58 H 5.8842 3.6535 2.0598 H 1 UNL1 0.1364 59 H -6.0244 -0.0680 -0.0814 H 1 UNL1 0.1425 60 H -5.3904 0.6925 -1.6006 H 1 UNL1 0.1407 61 H -6.9058 2.6393 -1.5589 H 1 UNL1 0.1507 62 H -4.4076 1.7445 1.8357 H 1 UNL1 0.1680 63 H -7.4117 4.8659 -0.5988 H 1 UNL1 0.1491 64 H -4.9052 3.9864 2.7821 H 1 UNL1 0.1511 65 H -6.4080 5.5450 1.5664 H 1 UNL1 0.1495 @BOND 1 49 7 1 2 40 23 1 3 39 23 1 4 45 14 1 5 48 6 1 6 7 6 ar 7 7 8 ar 8 51 25 1 9 54 8 1 10 60 15 1 11 50 25 1 12 61 9 1 13 23 2 1 14 23 1 1 15 6 20 ar 16 8 21 ar 17 38 2 1 18 25 33 1 19 25 27 1 20 43 3 1 21 14 2 1 22 14 33 1 23 14 44 1 24 2 24 1 25 33 26 1 26 20 18 1 27 20 5 ar 28 9 11 ar 29 9 22 ar 30 63 11 1 31 21 5 ar 32 21 29 1 33 3 18 ar 34 3 36 ar 35 15 59 1 36 15 29 1 37 15 22 1 38 18 35 ar 39 5 47 1 40 1 36 1 41 1 37 1 42 1 24 1 43 36 34 ar 44 11 13 ar 45 22 10 ar 46 27 56 1 47 27 55 1 48 27 28 1 49 35 34 ar 50 35 19 ar 51 34 31 ar 52 53 26 1 53 17 30 1 54 24 41 1 55 24 42 1 56 26 52 1 57 26 28 1 58 30 19 1 59 30 16 1 60 19 32 ar 61 31 4 ar 62 13 65 1 63 13 12 ar 64 10 12 ar 65 10 62 1 66 32 4 ar 67 28 57 1 68 28 58 1 69 4 46 1 70 12 64 1