@MOLECULE (7s)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-7,8-dihydro-4(1h)-pteridinone 42 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N -3.9633 -1.4409 -0.7342 N.ar 1 UNL1 -0.6330 2 C -3.4825 -0.0941 -1.0509 C.ar 1 UNL1 0.6475 3 O -4.1203 0.4642 -1.9032 O.2 1 UNL1 -0.4409 4 C -2.3361 0.3048 -0.2873 C.ar 1 UNL1 -0.3365 5 N -1.8546 1.5904 -0.4510 N.2 1 UNL1 -0.2364 6 CA -0.7854 1.9535 0.1696 C.2 1 UNL1 -0.0090 7 C -0.3383 3.3865 -0.0040 C.3 1 UNL1 0.0150 8 O -0.6351 3.8961 -1.2830 O.3 1 UNL1 -0.5415 9 C 0.0656 1.0535 1.0716 C.3 1 UNL1 0.2440 10 C 1.3644 0.7000 0.3043 C.3 1 UNL1 -0.3129 11 C 0.3380 1.7533 2.4100 C.3 1 UNL1 -0.4827 12 N -0.6660 -0.2042 1.3709 N.pl3 1 UNL1 -0.4985 13 C -1.7530 -0.5800 0.6495 C.ar 1 UNL1 0.4753 14 N -2.2547 -1.8384 0.9133 N.ar 1 UNL1 -0.6324 15 C -3.3551 -2.2129 0.2366 C.ar 1 UNL1 0.6145 16 N -3.9143 -3.4285 0.5649 N.pl3 1 UNL1 -0.6075 17 C 2.4013 -0.0379 1.1590 C.3 1 UNL1 -0.2836 18 C 3.5217 -0.5304 0.2917 C.ar 1 UNL1 0.0153 19 C 4.7226 0.1770 0.2212 C.ar 1 UNL1 -0.1773 20 C 5.7634 -0.2944 -0.5768 C.ar 1 UNL1 -0.1371 21 C 5.6071 -1.4696 -1.3091 C.ar 1 UNL1 -0.1623 22 C 4.4051 -2.1732 -1.2444 C.ar 1 UNL1 -0.1337 23 C 3.3639 -1.7058 -0.4465 C.ar 1 UNL1 -0.1749 24 H -4.7910 -1.7583 -1.2308 H 1 UNL1 0.3302 25 H1 -0.8385 4.0393 0.7419 H 1 UNL1 0.1316 26 H2 0.7594 3.5055 0.0734 H 1 UNL1 0.1394 27 H -1.4663 3.4857 -1.6290 H 1 UNL1 0.3484 28 H 1.1012 0.0880 -0.5850 H 1 UNL1 0.1693 29 H 1.8144 1.6227 -0.1137 H 1 UNL1 0.1654 30 H -0.5962 2.1115 2.8643 H 1 UNL1 0.1659 31 H 0.8141 1.0876 3.1387 H 1 UNL1 0.1557 32 H 0.9988 2.6184 2.2810 H 1 UNL1 0.1635 33 H -0.2662 -0.8348 2.0520 H 1 UNL1 0.3295 34 H -3.4378 -4.0054 1.2386 H 1 UNL1 0.3314 35 H -4.5764 -3.8751 -0.0324 H 1 UNL1 0.3117 36 H 2.7871 0.6315 1.9547 H 1 UNL1 0.1498 37 H 1.9364 -0.8927 1.6898 H 1 UNL1 0.1451 38 H 4.8483 1.0970 0.7871 H 1 UNL1 0.1498 39 H 6.6998 0.2577 -0.6283 H 1 UNL1 0.1479 40 H 6.4201 -1.8361 -1.9317 H 1 UNL1 0.1501 41 H 4.2800 -3.0890 -1.8191 H 1 UNL1 0.1490 42 H 2.4256 -2.2555 -0.3999 H 1 UNL1 0.1550 @BOND 1 40 21 1 2 3 2 2 3 41 22 1 4 27 8 1 5 21 22 ar 6 21 20 ar 7 8 7 1 8 22 23 ar 9 24 1 1 10 2 1 ar 11 2 4 ar 12 1 15 ar 13 39 20 1 14 28 10 1 15 20 19 ar 16 5 4 1 17 5 6 2 18 23 42 1 19 23 18 ar 20 4 13 ar 21 29 10 1 22 35 16 1 23 7 26 1 24 7 6 1 25 7 25 1 26 6 9 1 27 19 18 ar 28 19 38 1 29 15 16 1 30 15 14 ar 31 18 17 1 32 10 9 1 33 10 17 1 34 16 34 1 35 13 14 ar 36 13 12 1 37 9 12 1 38 9 11 1 39 17 37 1 40 17 36 1 41 12 33 1 42 32 11 1 43 11 30 1 44 11 31 1