REMARK Name = BDB037991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.465 -0.128 -2.390 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.078 -0.230 -2.829 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.704 0.987 -2.334 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.699 1.102 -0.800 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.520 0.387 -0.182 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.751 0.463 -1.086 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.546 -1.865 -2.969 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.184 -2.800 -3.926 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.276 -3.953 -4.586 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.873 -2.768 -4.332 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.962 -1.903 -3.845 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.372 -1.032 -2.909 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.643 -0.993 -2.476 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.895 -1.815 -2.525 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.242 -2.756 -2.367 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.252 0.220 1.266 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.809 1.665 1.314 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.435 2.455 2.024 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.697 2.034 0.563 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.275 3.426 0.596 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.963 1.092 -0.215 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.378 -0.244 -0.237 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.675 -1.192 -1.001 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.535 -0.840 -1.735 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.143 0.500 -1.719 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.840 1.454 -0.967 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.550 -0.657 0.531 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.370 -0.071 2.028 0.00 0.00 -0.474 OA BRANCH 28 29 ATOM 29 C LIG 1 11.754 -1.428 2.243 0.00 0.00 +0.256 C ATOM 30 C LIG 1 13.148 -1.409 2.862 0.00 0.00 +0.062 C BRANCH 29 34 ATOM 31 C LIG 1 9.428 -1.877 5.227 0.00 0.00 +0.128 C ATOM 32 N LIG 1 10.416 -1.397 4.295 0.00 0.00 -0.315 N ATOM 33 H LIG 1 10.579 -0.395 4.235 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 10.789 -2.148 3.198 0.00 0.00 +0.253 C ATOM 35 O LIG 1 10.416 -3.303 3.004 0.00 0.00 -0.272 OA ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -2.017 0.657 -0.120 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.330 -0.769 -0.329 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -2.803 -1.398 0.923 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.190 -0.916 1.427 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.142 -0.705 0.317 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -4.770 -1.405 -0.926 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.355 -0.965 -1.390 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -6.446 -0.295 0.559 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -7.290 0.116 -0.490 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.578 0.534 -0.200 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.640 1.002 -1.087 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.709 1.315 -0.290 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.443 1.052 1.024 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.175 1.153 1.989 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.533 1.092 -2.295 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.065 0.573 1.086 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.287 0.201 2.156 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -6.977 -0.221 1.879 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -12.006 1.707 -0.825 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.957 0.509 -0.739 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -12.604 -0.653 -0.931 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -14.265 0.801 -0.459 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -14.889 0.004 -0.479 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.648 1.740 0.461 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.752 1.677 0.997 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.621 2.775 0.849 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.585 2.998 -0.241 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10