@MOLECULE n-{4-[1-(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)-2-butanyl]benzoyl}glutamic acid 63 65 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 4.5390 -0.2244 -2.3241 O.2 1 UNL1 -0.5161 2 O 7.5577 -2.9876 -0.4524 O.3 1 UNL1 -0.5536 3 OXT 5.7172 -3.1554 0.8033 O.2 1 UNL1 -0.4988 4 OE1 8.0308 3.4031 0.4839 O.3 1 UNL1 -0.5687 5 OE2 8.4047 1.8704 2.0566 O.2 1 UNL1 -0.5087 6 N -5.6649 0.8317 -1.8348 N.ar 1 UNL1 -0.3913 7 N 4.8350 -0.6901 -0.1347 N.am 1 UNL1 -0.6094 8 N -7.8419 0.6817 -1.0527 N.ar 1 UNL1 -0.5517 9 N -8.3560 -0.2533 1.1322 N.ar 1 UNL1 -0.6399 10 N -6.7765 -0.9891 2.5943 N.pl3 1 UNL1 -0.5875 11 N -10.0460 0.4586 -0.3179 N.pl3 1 UNL1 -0.5649 12 C -1.5623 0.6435 -0.2488 C.3 1 UNL1 -0.1203 13 C -2.3857 -0.5728 -0.7362 C.3 1 UNL1 -0.2618 14 C -1.8260 0.9437 1.2392 C.3 1 UNL1 -0.2528 15 C -0.0994 0.3760 -0.4813 C.ar 1 UNL1 0.0475 16 C -3.8487 -0.2825 -0.6758 C.ar 1 UNL1 -0.2023 17 C -4.6944 -0.7304 0.3214 C.ar 1 UNL1 0.1700 18 C -1.1723 2.2577 1.6622 C.3 1 UNL1 -0.4436 19 C 0.6403 1.2348 -1.2988 C.ar 1 UNL1 -0.1951 20 C 0.5273 -0.7273 0.1073 C.ar 1 UNL1 -0.1883 21 C -6.0513 -0.3120 0.3119 C.ar 1 UNL1 -0.4063 22 C -4.3900 0.5203 -1.7246 C.ar 1 UNL1 0.1259 23 C 2.6100 -0.1050 -0.9288 C.ar 1 UNL1 -0.1596 24 C 1.9921 0.9937 -1.5264 C.ar 1 UNL1 -0.0786 25 C 1.8775 -0.9722 -0.1182 C.ar 1 UNL1 -0.1088 26 C -4.1973 -1.6799 1.3594 C.3 1 UNL1 -0.4733 27 C -6.5288 0.3976 -0.8488 C.ar 1 UNL1 0.4343 28 CA 6.2365 -1.0374 -0.3283 C.3 1 UNL1 0.0317 29 C 4.0433 -0.3461 -1.2228 C.2 0 ACE0 0.5932 30 CB 7.1602 -0.1679 0.5453 C.3 1 UNL1 -0.2796 31 C -7.0477 -0.5207 1.3337 C.ar 1 UNL1 0.4982 32 CG 7.1660 1.2747 0.0417 C.3 1 UNL1 -0.3368 33 C 6.4218 -2.4934 0.0913 C.2 1 UNL1 0.5988 34 C -8.7119 0.2868 -0.0862 C.ar 1 UNL1 0.5762 35 CD 7.9261 2.1447 0.9883 C.2 1 UNL1 0.6450 36 H 7.7370 -3.9333 -0.2189 H 1 UNL1 0.3599 37 HE1 8.5219 4.0281 1.0712 H 1 UNL1 0.3572 38 H 4.4468 -0.8389 0.7859 H 1 UNL1 0.3262 39 H -7.5336 -1.0598 3.2546 H 1 UNL1 0.3228 40 H -5.8500 -0.9892 2.9602 H 1 UNL1 0.3110 41 H -10.3476 0.9223 -1.1535 H 1 UNL1 0.3285 42 H -10.7101 0.2534 0.3999 H 1 UNL1 0.3219 43 H -1.8872 1.5384 -0.8394 H 1 UNL1 0.1529 44 H -2.1176 -1.4722 -0.1474 H 1 UNL1 0.1485 45 H -2.0841 -0.8239 -1.7767 H 1 UNL1 0.1563 46 H -1.4600 0.1143 1.8705 H 1 UNL1 0.1328 47 H -2.9199 1.0019 1.4111 H 1 UNL1 0.1470 48 H -0.0862 2.2335 1.5139 H 1 UNL1 0.1472 49 H -1.3552 2.4681 2.7216 H 1 UNL1 0.1434 50 H -1.5644 3.1056 1.0882 H 1 UNL1 0.1484 51 H 0.1611 2.0955 -1.7635 H 1 UNL1 0.1615 52 H -0.0417 -1.4016 0.7449 H 1 UNL1 0.1573 53 H -3.7324 0.9037 -2.5208 H 1 UNL1 0.1770 54 H 2.5705 1.6522 -2.1786 H 1 UNL1 0.1686 55 H 2.3511 -1.8486 0.3263 H 1 UNL1 0.1602 56 H -3.3206 -2.2538 1.0133 H 1 UNL1 0.1734 57 H -4.9510 -2.4414 1.6171 H 1 UNL1 0.1734 58 H -3.8794 -1.1584 2.2734 H 1 UNL1 0.1603 59 HA 6.5149 -0.9241 -1.4211 H 1 UNL1 0.2124 60 HB1 8.1914 -0.5831 0.5317 H 1 UNL1 0.1724 61 HB2 6.8457 -0.2031 1.6102 H 1 UNL1 0.1700 62 HG1 6.1258 1.6625 -0.0724 H 1 UNL1 0.1960 63 HG2 7.5996 1.3449 -0.9817 H 1 UNL1 0.1903 @BOND 1 53 22 1 2 1 29 2 3 54 24 1 4 6 22 ar 5 6 27 ar 6 45 13 1 7 51 19 1 8 22 16 ar 9 24 19 ar 10 24 23 ar 11 59 28 1 12 19 15 ar 13 29 23 1 14 29 7 am 15 41 11 1 16 8 27 ar 17 8 34 ar 18 63 32 1 19 23 25 ar 20 27 21 ar 21 43 12 1 22 13 16 1 23 13 12 1 24 13 44 1 25 16 17 ar 26 15 12 1 27 15 20 ar 28 2 36 1 29 2 33 1 30 28 7 1 31 28 33 1 32 28 30 1 33 11 34 1 34 11 42 1 35 12 14 1 36 7 38 1 37 25 20 ar 38 25 55 1 39 34 9 ar 40 62 32 1 41 32 30 1 42 32 35 1 43 33 3 2 44 20 52 1 45 21 17 ar 46 21 31 ar 47 17 26 1 48 4 35 1 49 4 37 1 50 60 30 1 51 30 61 1 52 35 5 2 53 56 26 1 54 50 18 1 55 9 31 ar 56 14 47 1 57 14 18 1 58 14 46 1 59 31 10 1 60 26 57 1 61 26 58 1 62 48 18 1 63 18 49 1 64 10 40 1 65 10 39 1