REMARK Name = BDB038114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.599 -3.195 1.241 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.502 -2.142 0.231 0.00 0.00 +0.111 C ATOM 3 C LIG 1 0.060 -1.999 -0.241 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -0.892 -1.681 0.920 0.00 0.00 +0.127 C ATOM 5 F LIG 1 -2.086 -2.300 0.637 0.00 0.00 -0.240 F ATOM 6 C LIG 1 -0.408 -2.268 2.254 0.00 0.00 +0.061 C ATOM 7 C LIG 1 0.408 -3.532 2.017 0.00 0.00 +0.111 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.485 -4.955 0.040 0.00 0.00 +0.147 A ATOM 9 C LIG 1 4.302 -6.222 0.575 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 5.384 -7.531 0.306 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 3.181 -6.392 1.347 0.00 0.00 +0.137 A ATOM 12 N LIG 1 2.286 -5.415 1.584 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 2.507 -4.217 1.020 0.00 0.00 +0.220 A ATOM 14 N LIG 1 3.594 -3.968 0.270 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 5.645 -4.697 -0.735 0.00 0.00 -0.298 N ATOM 16 H LIG 1 5.829 -5.474 -1.361 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 6.976 1.308 -0.543 0.00 0.00 +0.186 A ATOM 18 C LIG 1 7.844 1.337 -1.779 0.00 0.00 +0.293 A ATOM 19 O LIG 1 8.365 2.404 -2.113 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 8.017 0.148 -2.484 0.00 0.00 -0.308 N ATOM 21 C LIG 1 8.864 0.168 -3.666 0.00 0.00 +0.152 C ATOM 22 C LIG 1 7.403 -1.071 -2.072 0.00 0.00 +0.052 A ATOM 23 C LIG 1 6.587 -1.075 -0.934 0.00 0.00 +0.004 A ATOM 24 C LIG 1 5.983 -2.267 -0.499 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.173 -3.472 -1.182 0.00 0.00 +0.033 A ATOM 26 C LIG 1 7.004 -3.460 -2.307 0.00 0.00 +0.025 A ATOM 27 C LIG 1 7.600 -2.276 -2.757 0.00 0.00 +0.028 A ATOM 28 C LIG 1 6.384 0.158 -0.177 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 6.869 2.515 0.117 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 6.136 2.575 1.334 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 6.910 6.297 1.470 0.00 0.00 +0.128 C ATOM 32 N LIG 1 6.641 4.949 1.045 0.00 0.00 -0.316 N ATOM 33 H LIG 1 7.070 4.609 0.186 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 6.218 3.981 1.930 0.00 0.00 +0.250 C ATOM 35 O LIG 1 5.900 4.215 3.093 0.00 0.00 -0.272 OA ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 15 25 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 4 36 ATOM 36 C LIG 1 -1.168 -0.161 1.098 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 -1.605 0.587 -0.100 0.00 0.00 -0.296 NA ATOM 38 C LIG 1 -2.883 0.068 -0.643 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -3.579 0.990 -1.678 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -3.691 2.394 -1.222 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -3.103 2.663 0.098 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -1.689 2.041 0.175 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -4.899 3.037 -1.472 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -6.147 2.703 -0.957 0.00 0.00 +0.070 A ATOM 45 C LIG 1 -6.594 1.637 -0.046 0.00 0.00 +0.256 C ATOM 46 N LIG 1 -7.942 1.803 0.141 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -8.428 2.834 -0.608 0.00 0.00 +0.255 C ATOM 48 O LIG 1 -9.575 3.225 -0.714 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -5.894 0.763 0.427 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 -7.285 3.429 -1.293 0.00 0.00 +0.051 A ATOM 51 C LIG 1 -7.263 4.519 -2.143 0.00 0.00 +0.014 A ATOM 52 C LIG 1 -6.027 4.884 -2.668 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -4.869 4.154 -2.334 0.00 0.00 +0.024 A BRANCH 46 54 ATOM 54 C LIG 1 -8.805 0.873 0.853 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -8.982 -0.398 0.013 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -8.808 -0.447 -1.203 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -9.421 -1.509 0.699 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -9.540 -2.347 0.146 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -9.533 -1.669 2.058 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -9.836 -2.753 2.549 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -9.326 -0.430 2.901 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -8.320 0.509 2.254 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10