@MOLECULE nagelamide e 60 64 0 0 0 SMALL GASTEIGER @ATOM 1 BR 4.9169 4.4007 0.1865 Br 1 UNL1111 -0.0212 2 BR 2.5495 -5.6067 0.0505 Br 1 UNL1111 -0.0188 3 O 0.3485 0.2926 1.9459 O.2 1 UNL1111 -0.5508 4 O 1.1372 -0.0908 -2.8540 O.2 1 UNL1111 -0.5513 5 N -5.0622 2.5296 -2.0958 N.ar 1 UNL1111 -0.3510 6 N -5.7424 0.8714 -0.7076 N.ar 1 UNL1111 -0.4078 7 N -0.5339 2.1653 1.0162 N.am 1 UNL1111 -0.5689 8 N -0.7427 -1.1753 -2.1927 N.am 1 UNL1111 -0.5666 9 N -3.4238 -1.6386 1.8697 N.ar 1 UNL1111 -0.3482 10 N -4.7074 -0.5406 3.3707 N.ar 1 UNL1111 -0.4204 11 N -7.4622 2.3173 -1.8028 N.pl3 1 UNL1111 -0.5952 12 N -3.6774 -2.7272 4.0196 N.pl3 1 UNL1111 -0.5965 13 N 2.9316 1.3532 1.9563 N.ar 1 UNL1111 -0.2246 14 N 2.8154 -2.1273 -1.9914 N.ar 1 UNL1111 -0.2269 15 C -2.0037 0.5009 -0.1082 C.3 1 UNL1111 -0.1445 16 C -1.6037 1.0581 -1.4906 C.3 1 UNL1111 -0.1268 17 C -3.4432 -0.0954 -0.1137 C.3 1 UNL1111 -0.0866 18 C -2.5219 2.2124 -1.9530 C.3 1 UNL1111 -0.2720 19 C -4.3612 0.8669 -0.7721 C.ar 1 UNL1111 0.0359 20 C -3.9219 1.8864 -1.6296 C.ar 1 UNL1111 -0.0174 21 C -1.8784 1.5864 0.9905 C.3 1 UNL1111 -0.0680 22 C -1.5962 -0.0488 -2.5750 C.3 1 UNL1111 -0.0744 23 C -3.8602 -0.4570 1.2605 C.ar 1 UNL1111 -0.0217 24 C -6.1557 1.8794 -1.5051 C.ar 1 UNL1111 0.3079 25 C -4.6655 0.1965 2.1994 C.ar 1 UNL1111 -0.0410 26 C -3.9505 -1.6393 3.1633 C.ar 1 UNL1111 0.3127 27 C 0.5185 1.3971 1.4556 C.2 1 UNL1111 0.5977 28 C 0.6243 -1.0544 -2.3090 C.2 1 UNL1111 0.5967 29 C 1.8611 1.9801 1.3257 C.ar 1 UNL1111 -0.1072 30 C 1.4382 -2.1606 -1.7880 C.ar 1 UNL1111 -0.1085 31 C 2.3430 3.0962 0.6302 C.ar 1 UNL1111 -0.1680 32 C 1.1213 -3.3222 -1.0717 C.ar 1 UNL1111 -0.1610 33 C 3.7355 3.1342 0.8605 C.ar 1 UNL1111 -0.1230 34 C 4.0855 2.0527 1.6809 C.ar 1 UNL1111 -0.0710 35 C 2.3422 -3.9957 -0.8506 C.ar 1 UNL1111 -0.1262 36 C 3.3797 -3.2471 -1.4231 C.ar 1 UNL1111 -0.0688 37 H -1.2898 -0.3184 0.1659 H 1 UNL1111 0.1663 38 H -0.5545 1.4488 -1.4193 H 1 UNL1111 0.1675 39 H -3.4359 -1.0314 -0.7461 H 1 UNL1111 0.1637 40 H -2.2169 3.1567 -1.4512 H 1 UNL1111 0.1567 41 H -2.3807 2.4023 -3.0373 H 1 UNL1111 0.1551 42 H -2.0920 1.1293 1.9909 H 1 UNL1111 0.1767 43 H -2.6265 2.3931 0.8400 H 1 UNL1111 0.1486 44 H -1.2187 0.3809 -3.5356 H 1 UNL1111 0.1639 45 H -2.6250 -0.4225 -2.7696 H 1 UNL1111 0.1483 46 H -5.1055 3.2961 -2.7280 H 1 UNL1111 0.3217 47 H -0.3918 3.0454 0.5549 H 1 UNL1111 0.3107 48 H -1.1595 -1.9057 -1.6429 H 1 UNL1111 0.3103 49 H -2.7897 -2.3016 1.4871 H 1 UNL1111 0.3208 50 H -5.2130 1.1136 2.0945 H 1 UNL1111 0.1860 51 H -7.9279 2.7193 -0.9950 H 1 UNL1111 0.2828 52 H -8.0388 1.5756 -2.1874 H 1 UNL1111 0.2838 53 H -3.0178 -2.4851 4.7513 H 1 UNL1111 0.2786 54 H -4.5194 -3.1094 4.4366 H 1 UNL1111 0.2813 55 H 2.8418 0.5184 2.5035 H 1 UNL1111 0.3306 56 H 1.7784 3.7812 0.0336 H 1 UNL1111 0.1678 57 H 3.2882 -1.3839 -2.4725 H 1 UNL1111 0.3312 58 H 0.1529 -3.6421 -0.7497 H 1 UNL1111 0.1694 59 H 5.0474 1.7649 2.0619 H 1 UNL1111 0.1803 60 H 4.4349 -3.4483 -1.4530 H 1 UNL1111 0.1811 @BOND 1 1 33 1 2 2 35 1 3 3 27 2 4 4 28 2 5 5 20 ar 6 5 24 ar 7 5 46 1 8 6 19 ar 9 6 24 ar 10 7 21 1 11 7 27 am 12 7 47 1 13 8 22 1 14 8 28 am 15 8 48 1 16 9 23 ar 17 9 26 ar 18 9 49 1 19 10 25 ar 20 10 26 ar 21 11 24 1 22 11 51 1 23 11 52 1 24 12 26 1 25 12 53 1 26 12 54 1 27 13 29 ar 28 13 34 ar 29 13 55 1 30 14 30 ar 31 14 36 ar 32 14 57 1 33 15 16 1 34 15 17 1 35 15 21 1 36 15 37 1 37 16 18 1 38 16 22 1 39 16 38 1 40 17 19 1 41 17 23 1 42 17 39 1 43 18 20 1 44 18 40 1 45 18 41 1 46 19 20 ar 47 21 42 1 48 21 43 1 49 22 44 1 50 22 45 1 51 23 25 ar 52 25 50 1 53 27 29 1 54 28 30 1 55 29 31 ar 56 30 32 ar 57 31 33 ar 58 31 56 1 59 32 35 ar 60 32 58 1 61 33 34 ar 62 34 59 1 63 35 36 ar 64 36 60 1