@MOLECULE (3s,6s,12e)-12-benzylidene-3-isobutyl-1,6,7-trimethyl-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3485 -0.9782 -1.7523 O.2 1 LEU1111111111 -0.4800 2 O -2.0165 -0.0649 2.1052 O.2 4 ALA4444444444 -0.5706 3 O -0.4135 3.7843 -1.3511 O.2 3 GLY3333333333 -0.4900 4 O 2.2906 1.1458 -0.8810 O.2 2 PHE2222222222 -0.4656 5 N -2.5832 -0.0839 -0.0862 N.am 1 LEU1111111111 -0.5628 6 N 0.2999 -1.4819 0.3483 N.am 2 PHE2222222222 -0.4863 7 N -1.9171 2.6726 -0.1204 N.am 4 ALA4444444444 -0.5323 8 N 0.7301 1.2982 0.7563 N.am 3 GLY3333333333 -0.5995 9 CA -2.1527 -1.4814 -0.2508 C.3 1 LEU1111111111 0.0215 10 CB -2.9028 -2.1757 -1.3933 C.3 1 LEU1111111111 -0.3032 11 CG -4.2386 -2.8131 -0.9687 C.3 1 LEU1111111111 -0.0509 12 C -0.6613 -1.3472 -0.6428 C.2 1 LEU1111111111 0.5166 13 CA -2.3531 2.1028 1.1475 C.3 4 ALA4444444444 0.0440 14 CD1 -5.2160 -1.7677 -0.4244 C.3 1 LEU1111111111 -0.4539 15 CD2 -4.0235 -3.9272 0.0622 C.3 1 LEU1111111111 -0.4583 16 C -2.3059 0.5564 1.0985 C.2 4 ALA4444444444 0.5342 17 CB -3.7598 2.5170 1.5814 C.3 4 ALA4444444444 -0.4630 18 CA 1.5870 -0.9079 0.1436 C.2 2 PHE2222222222 0.0821 19 C -0.6133 3.0996 -0.3718 C.2 3 GLY3333333333 0.5462 20 C 0.0996 -2.2951 1.5498 C.3 0 UNK0 -0.2314 21 CA 0.5483 2.7256 0.5602 C.3 3 GLY3 -0.1392 22 C -2.9420 3.0938 -1.0854 C.3 0 UNK0 -0.2223 23 C 1.5773 0.5830 -0.0848 C.2 2 PHE2 0.5770 24 CB 2.7157 -1.6326 0.1893 C.2 2 PHE2 -0.1544 25 CG 4.0616 -1.0755 0.0728 C.ar 2 PHE2 -0.0310 26 CD1 4.4725 -0.4391 -1.1005 C.ar 2 PHE2 -0.0950 27 CD2 4.9461 -1.2034 1.1485 C.ar 2 PHE2 -0.1524 28 CE1 5.7636 0.0777 -1.1917 C.ar 2 PHE2 -0.1472 29 CE2 6.2322 -0.6793 1.0535 C.ar 2 PHE2 -0.1576 30 CZ 6.6411 -0.0383 -0.1158 C.ar 2 PHE2 -0.1434 31 HA -2.3009 -2.0332 0.7131 H 1 LEU1 0.1840 32 HB1 -3.0755 -1.4629 -2.2263 H 1 LEU1 0.1619 33 HB2 -2.2497 -2.9599 -1.8326 H 1 LEU1 0.1616 34 HG -4.6912 -3.2708 -1.8864 H 1 LEU1 0.1319 35 H -2.7035 0.4471 -0.9434 H 1 LEU1 0.3295 36 HA -1.6310 2.4144 1.9600 H 4 ALA4 0.1688 37 HD11 -6.1915 -2.2130 -0.2037 H 1 LEU1 0.1394 38 HD12 -5.3752 -0.9560 -1.1413 H 1 LEU1 0.1414 39 HD13 -4.8461 -1.3158 0.5043 H 1 LEU1 0.1557 40 HD21 -3.2821 -4.6562 -0.2804 H 1 LEU1 0.1435 41 HD22 -4.9560 -4.4714 0.2504 H 1 LEU1 0.1443 42 HD23 -3.6875 -3.5320 1.0272 H 1 LEU1 0.1460 43 HB1 -3.9782 2.1331 2.5894 H 4 ALA4 0.1698 44 HB2 -3.8632 3.6091 1.6169 H 4 ALA4 0.1652 45 HB3 -4.5421 2.1293 0.9183 H 4 ALA4 0.1598 46 H -0.0738 -3.3528 1.2911 H 0 UNK0 0.1398 47 H -0.7630 -1.9176 2.1380 H 0 UNK0 0.1760 48 H 0.9797 -2.2420 2.2142 H 0 UNK0 0.1586 49 HA1 1.4829 3.1555 0.0902 H 3 GLY3 0.2168 50 HA2 0.4269 3.2344 1.5432 H 3 GLY3 0.1573 51 H -3.3391 4.0941 -0.8405 H 0 UNK0 0.1430 52 H -3.7747 2.3763 -1.1234 H 0 UNK0 0.1337 53 H -2.4974 3.1583 -2.1017 H 0 UNK0 0.1801 54 H 0.0852 0.8203 1.3675 H 3 GLY3 0.3222 55 HB 2.6804 -2.7173 0.3368 H 2 PHE2 0.1709 56 HD1 3.7756 -0.3323 -1.9362 H 2 PHE2 0.1810 57 HD2 4.6268 -1.7017 2.0599 H 2 PHE2 0.1453 58 HE1 6.0800 0.5811 -2.1034 H 2 PHE2 0.1530 59 HE2 6.9178 -0.7685 1.8922 H 2 PHE2 0.1439 60 HZ 7.6453 0.3730 -0.1860 H 2 PHE2 0.1441 @BOND 1 1 12 2 2 2 16 2 3 3 19 2 4 4 23 2 5 5 9 1 6 5 16 am 7 5 35 1 8 6 12 am 9 6 18 1 10 6 20 1 11 7 13 1 12 7 19 am 13 7 22 1 14 8 21 1 15 8 23 am 16 8 54 1 17 9 10 1 18 9 12 1 19 9 31 1 20 10 11 1 21 10 32 1 22 10 33 1 23 11 14 1 24 11 15 1 25 11 34 1 26 13 16 1 27 13 17 1 28 13 36 1 29 14 37 1 30 14 38 1 31 14 39 1 32 15 40 1 33 15 41 1 34 15 42 1 35 17 43 1 36 17 44 1 37 17 45 1 38 18 23 1 39 18 24 2 40 19 21 1 41 20 46 1 42 20 47 1 43 20 48 1 44 21 49 1 45 21 50 1 46 22 51 1 47 22 52 1 48 22 53 1 49 24 25 1 50 24 55 1 51 25 26 ar 52 25 27 ar 53 26 28 ar 54 26 56 1 55 27 29 ar 56 27 57 1 57 28 30 ar 58 28 58 1 59 29 30 ar 60 29 59 1 61 30 60 1