REMARK Name = BDB038220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.824 1.328 0.990 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.623 1.519 1.003 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.309 0.236 0.530 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.868 -0.127 -0.901 0.00 0.00 -0.022 C ATOM 5 C LIG 1 1.935 0.136 -2.002 0.00 0.00 +0.038 C ATOM 6 C LIG 1 2.358 -1.345 -1.928 0.00 0.00 +0.120 C ATOM 7 C LIG 1 1.026 -1.644 -1.211 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -0.502 0.458 -1.273 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.419 0.495 -0.052 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -3.746 3.075 2.107 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -3.204 4.167 2.767 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -4.157 5.393 3.508 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -1.833 4.235 2.792 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -1.029 3.319 2.218 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -1.614 2.290 1.587 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -2.949 2.152 1.531 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -5.157 2.914 2.073 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -5.607 3.811 1.923 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -10.274 0.253 0.040 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -9.774 -1.172 0.007 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -10.530 -2.046 -0.422 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.481 -1.441 0.479 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -7.599 -0.375 0.868 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.082 0.941 0.872 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -7.257 2.014 1.267 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -5.923 1.816 1.638 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -5.451 0.506 1.639 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -6.266 -0.569 1.250 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -9.453 1.225 0.464 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -8.031 -2.852 0.504 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -8.951 -3.763 1.331 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -7.811 -3.409 -0.903 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -11.581 0.433 -0.380 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -12.136 1.737 -0.346 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -15.798 2.728 -0.603 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -14.397 2.668 -0.265 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -14.116 3.047 0.630 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.570 1.744 -0.884 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -13.954 1.023 -1.801 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 O LIG 1 3.578 -1.595 -1.193 0.00 0.00 -0.373 OA BRANCH 40 41 ATOM 41 C LIG 1 3.957 -2.962 -0.994 0.00 0.00 +0.122 C ATOM 42 C LIG 1 4.675 -3.513 -2.226 0.00 0.00 +0.050 C ATOM 43 C LIG 1 6.034 -2.846 -2.426 0.00 0.00 +0.107 C ATOM 44 N LIG 1 6.836 -3.021 -1.201 0.00 0.00 -0.328 N ATOM 45 C LIG 1 6.218 -2.378 -0.028 0.00 0.00 +0.107 C ATOM 46 C LIG 1 4.860 -3.027 0.239 0.00 0.00 +0.050 C BRANCH 44 47 ATOM 47 C LIG 1 8.212 -2.802 -1.419 0.00 0.00 +0.066 A ATOM 48 C LIG 1 8.945 -1.696 -0.940 0.00 0.00 +0.156 A ATOM 49 F LIG 1 8.310 -0.739 -0.241 0.00 0.00 -0.203 F ATOM 50 C LIG 1 10.316 -1.553 -1.196 0.00 0.00 +0.074 A ATOM 51 C LIG 1 10.980 -2.538 -1.940 0.00 0.00 +0.016 A ATOM 52 C LIG 1 10.283 -3.642 -2.422 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.917 -3.768 -2.161 0.00 0.00 +0.026 A BRANCH 50 54 ATOM 54 C LIG 1 11.116 -0.393 -0.711 0.00 0.00 +0.247 C ATOM 55 N LIG 1 10.453 0.619 -0.057 0.00 0.00 -0.300 N ATOM 56 H LIG 1 9.434 0.614 -0.029 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 12.329 -0.355 -0.906 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 11.124 1.843 0.350 0.00 0.00 +0.160 C ATOM 59 C LIG 1 10.072 2.916 0.658 0.00 0.00 +0.240 C ATOM 60 O LIG 1 8.909 2.853 0.261 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 10.506 3.990 1.397 0.00 0.00 -0.255 N ATOM 62 H LIG 1 9.802 4.685 1.608 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 11.620 4.030 2.196 0.00 0.00 +0.219 C ATOM 64 O LIG 1 11.769 4.922 3.025 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 12.652 2.951 1.972 0.00 0.00 +0.098 C ATOM 66 C LIG 1 12.000 1.635 1.581 0.00 0.00 +0.041 C ENDBRANCH 55 58 ENDBRANCH 50 54 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 12