@MOLECULE 2-{[(2-{[(2r)-1-hydroxy-2-butanyl]amino}-9-isopropyl-9h-purin-6-yl)amino]methyl}phenol 53 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CA -0.6317 3.4404 0.2305 C.3 1 UNL1 0.0573 2 C -2.3629 -3.2474 0.2799 C.ar 1 UNL1 0.1151 3 C 4.8134 -0.8020 1.3916 C.ar 1 UNL1 -0.0869 4 C 5.0552 -1.2128 -1.3662 C.ar 1 UNL1 -0.2573 5 C 6.0300 -1.1959 0.8448 C.ar 1 UNL1 -0.2299 6 C 6.1496 -1.3953 -0.5339 C.ar 1 UNL1 -0.0756 7 C -1.3169 4.8019 0.4410 C.3 1 UNL1 -0.2900 8 C 0.4164 3.5338 -0.9086 C.3 1 UNL1 -0.0269 9 C 2.4139 -0.1002 1.1733 C.3 1 UNL1 -0.0567 10 C -4.7356 -2.7627 -1.7456 C.3 1 UNL1 -0.4761 11 C -5.4279 -2.6371 0.6878 C.3 1 UNL1 -0.4749 12 C -2.1798 4.8148 1.6992 C.3 1 UNL1 -0.4426 13 H -2.5922 2.7573 -0.3103 H 1 UNL1 0.3290 14 H 1.4805 -2.0284 1.1079 H 1 UNL1 0.3403 15 H -0.8826 3.2663 -2.3545 H 1 UNL1 0.3221 16 H 1.9437 -0.5683 -1.2405 H 1 UNL1 0.3485 17 C 0.0556 -0.6264 0.6360 C.ar 1 UNL1 0.4875 18 C -1.4499 1.1060 0.1110 C.ar 1 UNL1 0.5701 19 C 3.6971 -0.5975 0.5781 C.ar 1 UNL1 -0.2047 20 C 3.8340 -0.8202 -0.7991 C.ar 1 UNL1 0.3137 21 O -0.1968 3.9276 -2.1162 O.3 1 UNL1 -0.5422 22 O 2.8262 -0.6630 -1.6869 O.3 1 UNL1 -0.4641 23 C -4.5473 -2.0306 -0.4112 C.3 1 UNL1 0.1368 24 N -2.5488 0.3060 -0.0799 N.ar 1 UNL1 -0.6037 25 N -1.1013 -2.9386 0.5638 N.ar 1 UNL1 -0.3279 26 N -0.1841 0.7046 0.4852 N.ar 1 UNL1 -0.6528 27 N -1.6414 2.4378 -0.1578 N.pl3 1 UNL1 -0.5088 28 N 1.3270 -1.0491 0.8848 N.pl3 1 UNL1 -0.4943 29 C -2.2866 -1.0091 0.1000 C.ar 1 UNL1 0.3338 30 C -1.0052 -1.5527 0.4619 C.ar 1 UNL1 -0.2575 31 N -3.1396 -2.0920 -0.0079 N.ar 1 UNL1 -0.3478 32 H -4.8092 -0.9389 -0.5424 H 1 UNL1 0.1737 33 HA -0.1133 3.1180 1.1740 H 1 UNL1 0.1618 34 H -0.5420 5.5916 0.5051 H 1 UNL1 0.1519 35 H -1.9152 5.0709 -0.4530 H 1 UNL1 0.1564 36 H -2.7870 -4.2368 0.2639 H 1 UNL1 0.1914 37 H -4.5063 -3.8306 -1.6687 H 1 UNL1 0.1533 38 H -5.7687 -2.6677 -2.0988 H 1 UNL1 0.1578 39 H -4.0829 -2.3423 -2.5232 H 1 UNL1 0.1654 40 H -5.2301 -3.7036 0.8368 H 1 UNL1 0.1526 41 H -5.2627 -2.1348 1.6506 H 1 UNL1 0.1639 42 H -6.4895 -2.5272 0.4384 H 1 UNL1 0.1577 43 H1 1.1609 4.3245 -0.7178 H 1 UNL1 0.1375 44 H2 0.9290 2.5644 -1.0579 H 1 UNL1 0.1430 45 H -2.9574 4.0419 1.6746 H 1 UNL1 0.1486 46 H -1.5806 4.6396 2.6009 H 1 UNL1 0.1468 47 H -2.6841 5.7800 1.8247 H 1 UNL1 0.1446 48 H 2.4996 0.0449 2.2772 H 1 UNL1 0.1488 49 H 2.1624 0.9119 0.7559 H 1 UNL1 0.1863 50 H 4.7339 -0.6463 2.4675 H 1 UNL1 0.1477 51 H 5.1214 -1.3677 -2.4405 H 1 UNL1 0.1763 52 H 6.8919 -1.3492 1.4881 H 1 UNL1 0.1526 53 H 7.1080 -1.6994 -0.9544 H 1 UNL1 0.1486 @BOND 1 39 10 1 2 51 4 1 3 15 21 1 4 21 8 1 5 38 10 1 6 10 37 1 7 10 23 1 8 22 16 1 9 22 20 1 10 4 20 ar 11 4 6 ar 12 44 8 1 13 53 6 1 14 8 43 1 15 8 1 1 16 20 19 ar 17 32 23 1 18 6 5 ar 19 35 7 1 20 23 31 1 21 23 11 1 22 13 27 1 23 27 18 1 24 27 1 1 25 24 29 ar 26 24 18 ar 27 31 29 ar 28 31 2 ar 29 29 30 ar 30 18 26 ar 31 1 7 1 32 1 33 1 33 36 2 1 34 2 25 ar 35 42 11 1 36 7 34 1 37 7 12 1 38 30 25 ar 39 30 17 ar 40 26 17 ar 41 19 9 1 42 19 3 ar 43 17 28 1 44 11 40 1 45 11 41 1 46 49 9 1 47 5 3 ar 48 5 52 1 49 28 14 1 50 28 9 1 51 9 48 1 52 3 50 1 53 45 12 1 54 12 47 1 55 12 46 1