REMARK Name = BDB038032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.025 1.828 0.620 0.00 0.00 -0.299 N ATOM 2 C LIG 1 0.532 0.993 -0.472 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.342 1.160 -1.715 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.816 0.916 -1.409 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -2.271 1.787 -0.242 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.377 1.603 0.984 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.050 1.781 2.585 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.592 2.150 3.841 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.621 2.342 5.205 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.244 2.379 3.946 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.387 2.265 2.914 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 0.886 1.902 1.722 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.197 1.653 1.546 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.434 1.510 2.410 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.984 2.191 2.923 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.317 0.655 -1.182 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.678 -0.312 -2.153 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.364 -0.784 -3.063 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.335 -0.632 -1.971 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.713 -1.549 -2.913 0.00 0.00 +0.152 C ATOM 21 C LIG 1 6.572 -0.104 -0.890 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.185 0.770 0.013 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.460 1.296 1.096 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.107 0.986 1.289 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.512 0.096 0.394 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.229 -0.439 -0.685 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.586 1.144 -0.168 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 10.644 0.948 -1.438 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.369 1.772 -0.544 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 12.747 -0.860 -0.309 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.428 -0.028 0.827 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.556 -0.411 1.757 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 11.713 1.137 0.806 0.00 0.00 +0.250 C ATOM 34 O LIG 1 11.386 1.666 1.870 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 O LIG 1 -1.996 -0.468 -1.085 0.00 0.00 -0.370 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.093 -1.145 -1.749 0.00 0.00 +0.153 C ATOM 37 C LIG 1 -4.517 -0.868 -1.238 0.00 0.00 +0.138 C ATOM 38 N LIG 1 -4.773 -2.276 -1.349 0.00 0.00 -0.324 N ATOM 39 C LIG 1 -3.366 -2.591 -1.308 0.00 0.00 +0.138 C BRANCH 38 40 ATOM 40 C LIG 1 -5.815 -3.039 -0.784 0.00 0.00 +0.043 A ATOM 41 C LIG 1 -7.051 -2.555 -0.360 0.00 0.00 +0.070 A ATOM 42 C LIG 1 -7.662 -1.210 -0.319 0.00 0.00 +0.256 C ATOM 43 N LIG 1 -8.938 -1.352 0.163 0.00 0.00 -0.222 N ATOM 44 C LIG 1 -9.194 -2.640 0.522 0.00 0.00 +0.255 C ATOM 45 O LIG 1 -10.194 -3.104 1.036 0.00 0.00 -0.270 OA ATOM 46 O LIG 1 -7.129 -0.159 -0.621 0.00 0.00 -0.269 OA ATOM 47 C LIG 1 -8.013 -3.416 0.166 0.00 0.00 +0.051 A ATOM 48 C LIG 1 -7.829 -4.779 0.305 0.00 0.00 +0.014 A ATOM 49 C LIG 1 -6.613 -5.294 -0.119 0.00 0.00 +0.003 A ATOM 50 C LIG 1 -5.631 -4.439 -0.656 0.00 0.00 +0.024 A BRANCH 43 51 ATOM 51 C LIG 1 -9.829 -0.251 0.500 0.00 0.00 +0.171 C ATOM 52 C LIG 1 -9.319 0.443 1.767 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -8.588 -0.095 2.597 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -9.786 1.722 1.977 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -9.452 2.180 2.814 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -10.508 2.506 1.112 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -10.778 3.671 1.389 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -10.996 1.843 -0.155 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -10.027 0.766 -0.621 0.00 0.00 +0.041 C ENDBRANCH 43 51 ENDBRANCH 38 40 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10