REMARK Name = BDB037993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.047 -0.945 -3.733 0.00 0.00 -0.298 N ATOM 2 C LIG 1 1.882 -0.424 -2.367 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.911 -1.284 -1.536 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.519 -0.944 -1.616 0.00 0.00 -0.301 NA ATOM 5 C LIG 1 -1.061 -0.880 -2.978 0.00 0.00 +0.086 C ATOM 6 C LIG 1 -0.328 -1.666 -4.068 0.00 0.00 +0.034 C ATOM 7 C LIG 1 0.887 -0.925 -4.625 0.00 0.00 +0.109 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 5.480 0.090 -4.144 0.00 0.00 +0.147 A ATOM 9 C LIG 1 5.560 0.339 -5.505 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 6.992 0.880 -6.285 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 4.407 0.137 -6.220 0.00 0.00 +0.137 A ATOM 12 N LIG 1 3.248 -0.273 -5.668 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 3.228 -0.491 -4.343 0.00 0.00 +0.220 A ATOM 14 N LIG 1 4.322 -0.319 -3.582 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 6.642 0.237 -3.343 0.00 0.00 -0.298 N ATOM 16 H LIG 1 7.156 1.068 -3.616 0.00 0.00 +0.154 HD BRANCH 15 25 ATOM 17 C LIG 1 9.506 0.444 2.065 0.00 0.00 +0.186 A ATOM 18 C LIG 1 8.763 -0.694 2.724 0.00 0.00 +0.293 A ATOM 19 O LIG 1 9.048 -0.994 3.886 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 7.785 -1.351 1.984 0.00 0.00 -0.308 N ATOM 21 C LIG 1 7.074 -2.455 2.611 0.00 0.00 +0.152 C ATOM 22 C LIG 1 7.467 -0.974 0.647 0.00 0.00 +0.052 A ATOM 23 C LIG 1 8.163 0.085 0.053 0.00 0.00 +0.004 A ATOM 24 C LIG 1 7.870 0.475 -1.266 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.869 -0.162 -2.011 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.198 -1.231 -1.414 0.00 0.00 +0.025 A ATOM 27 C LIG 1 6.485 -1.630 -0.103 0.00 0.00 +0.028 A ATOM 28 C LIG 1 9.202 0.788 0.803 0.00 0.00 +0.061 A BRANCH 17 29 ATOM 29 O LIG 1 10.464 1.047 2.856 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 11.180 2.163 2.339 0.00 0.00 +0.324 C BRANCH 30 34 ATOM 31 C LIG 1 12.860 2.534 5.734 0.00 0.00 +0.128 C ATOM 32 N LIG 1 11.963 2.216 4.655 0.00 0.00 -0.316 N ATOM 33 H LIG 1 11.352 1.406 4.741 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 12.156 2.707 3.382 0.00 0.00 +0.250 C ATOM 35 O LIG 1 13.017 3.535 3.094 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 -0.861 0.240 -0.805 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 C LIG 1 -2.201 0.143 -0.039 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.456 0.227 -0.930 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -4.285 -1.053 -0.864 0.00 0.00 +0.105 C ATOM 40 N LIG 1 -4.687 -1.307 0.525 0.00 0.00 -0.330 N ATOM 41 C LIG 1 -3.609 -1.274 1.531 0.00 0.00 +0.105 C ATOM 42 C LIG 1 -2.233 -1.088 0.891 0.00 0.00 +0.024 C BRANCH 40 43 ATOM 43 C LIG 1 -5.987 -1.067 0.975 0.00 0.00 +0.030 A ATOM 44 C LIG 1 -6.926 -0.336 0.226 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.202 -0.163 0.735 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.352 0.541 0.174 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.383 0.379 1.061 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -9.980 -0.305 2.175 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -10.606 -0.566 3.184 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -9.346 1.133 -0.889 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -8.585 -0.678 1.954 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -7.713 -1.398 2.734 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -6.418 -1.588 2.230 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.666 1.047 0.908 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -11.690 2.308 1.778 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -10.680 2.899 2.157 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -12.941 2.808 2.067 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -12.960 3.650 2.626 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.160 2.238 1.797 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.204 2.776 2.155 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -14.147 0.962 0.987 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.872 0.167 1.226 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10