REMARK Name = BDB038133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.254 0.872 -2.369 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.075 1.309 -2.775 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -1.122 0.702 -1.841 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.712 0.739 -0.367 0.00 0.00 +0.122 C ATOM 5 C LIG 1 0.520 1.600 -0.126 0.00 0.00 +0.050 C ATOM 6 C LIG 1 1.685 1.147 -1.000 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.512 0.638 -3.863 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.234 0.863 -5.205 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.435 0.838 -6.437 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.920 1.091 -5.521 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.929 1.104 -4.610 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.259 0.891 -3.327 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.528 0.665 -2.939 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.863 0.417 -3.479 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.336 -0.128 -4.194 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 10.392 -1.151 0.300 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.798 -0.622 1.581 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.496 -0.661 2.597 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.488 -0.124 1.558 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.785 0.036 0.314 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.373 -0.435 -0.867 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.713 -0.310 -2.104 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.446 0.276 -2.207 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.888 0.788 -1.039 0.00 0.00 +0.025 A ATOM 25 C LIG 1 6.538 0.666 0.200 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.693 -1.056 -0.839 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 7.887 0.324 2.834 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.909 -0.753 3.930 0.00 0.00 +0.030 C ATOM 29 C LIG 1 8.510 1.633 3.325 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.654 -1.703 0.424 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.321 -2.161 -0.745 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 15.376 -2.929 1.393 0.00 0.00 +0.128 C ATOM 33 N LIG 1 14.143 -2.403 0.870 0.00 0.00 -0.316 N ATOM 34 H LIG 1 13.443 -2.040 1.514 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 13.709 -2.701 -0.403 0.00 0.00 +0.250 C ATOM 36 O LIG 1 14.379 -3.328 -1.222 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -1.796 1.285 0.394 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -2.396 0.422 1.387 0.00 0.00 +0.120 C ATOM 39 C LIG 1 -3.631 1.036 2.112 0.00 0.00 +0.041 C ATOM 40 C LIG 1 -4.479 0.246 1.145 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.817 -0.270 1.569 0.00 0.00 +0.113 C ATOM 42 N LIG 1 -6.378 0.753 0.720 0.00 0.00 -0.329 N ATOM 43 C LIG 1 -5.142 0.977 0.011 0.00 0.00 +0.113 C ATOM 44 C LIG 1 -3.342 -0.693 0.847 0.00 0.00 +0.041 C BRANCH 42 45 ATOM 45 C LIG 1 -7.695 0.845 0.227 0.00 0.00 +0.030 A ATOM 46 C LIG 1 -8.753 0.221 0.907 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -10.026 0.354 0.386 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -11.303 -0.168 0.867 0.00 0.00 +0.255 C ATOM 49 N LIG 1 -12.257 0.241 -0.022 0.00 0.00 -0.222 N ATOM 50 C LIG 1 -11.715 1.002 -1.022 0.00 0.00 +0.254 C ATOM 51 O LIG 1 -12.262 1.514 -1.980 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 -11.436 -0.818 1.884 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 -10.279 1.077 -0.762 0.00 0.00 +0.050 A ATOM 54 C LIG 1 -9.273 1.715 -1.454 0.00 0.00 +0.015 A ATOM 55 C LIG 1 -7.974 1.595 -0.944 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 -13.686 -0.019 0.095 0.00 0.00 +0.171 C ATOM 57 C LIG 1 -14.226 0.702 1.329 0.00 0.00 +0.240 C ATOM 58 O LIG 1 -13.991 1.886 1.567 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 -14.992 -0.040 2.192 0.00 0.00 -0.255 N ATOM 60 H LIG 1 -15.363 0.468 2.986 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 -14.950 -1.397 2.363 0.00 0.00 +0.219 C ATOM 62 O LIG 1 -15.477 -1.922 3.342 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -14.175 -2.195 1.345 0.00 0.00 +0.098 C ATOM 64 C LIG 1 -14.088 -1.491 0.003 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11