REMARK Name = BDB030758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.791 -0.141 -0.216 0.00 0.00 +0.056 C ATOM 2 N LIG 1 -3.337 -0.171 0.051 0.00 0.00 -0.333 N ATOM 3 H LIG 1 -2.897 -0.626 -0.754 0.00 0.00 +0.147 HD ATOM 4 C LIG 1 -2.560 0.915 0.493 0.00 0.00 +0.085 A ATOM 5 C LIG 1 -1.089 0.818 0.271 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.273 1.945 0.448 0.00 0.00 +0.054 A ATOM 7 N LIG 1 -0.838 3.151 0.945 0.00 0.00 -0.308 N ATOM 8 C LIG 1 -2.165 3.225 1.343 0.00 0.00 +0.295 A ATOM 9 O LIG 1 -2.646 4.224 1.883 0.00 0.00 -0.264 OA ATOM 10 C LIG 1 0.005 4.320 1.150 0.00 0.00 +0.152 C ATOM 11 C LIG 1 1.096 1.846 0.159 0.00 0.00 +0.028 A ATOM 12 C LIG 1 1.667 0.637 -0.254 0.00 0.00 +0.025 A ATOM 13 C LIG 1 0.902 -0.520 -0.351 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -0.477 -0.401 -0.105 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -3.044 2.035 1.080 0.00 0.00 +0.207 A ATOM 16 O LIG 1 -4.380 2.210 1.432 0.00 0.00 -0.485 OA ATOM 17 C LIG 1 -4.942 1.068 2.063 0.00 0.00 +0.231 C ATOM 18 C LIG 1 -5.597 0.123 1.068 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -5.104 0.886 -1.325 0.00 0.00 +0.034 C ENDROOT BRANCH 13 20 ATOM 20 N LIG 1 1.403 -1.766 -0.777 0.00 0.00 -0.298 N ATOM 21 H LIG 1 0.758 -2.528 -0.592 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 2.732 -2.254 -0.864 0.00 0.00 +0.147 A ATOM 23 C LIG 1 2.950 -3.522 -1.397 0.00 0.00 +0.099 A ATOM 24 CL LIG 1 1.674 -4.563 -1.895 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 4.261 -3.936 -1.498 0.00 0.00 +0.138 A ATOM 26 N LIG 1 5.316 -3.185 -1.122 0.00 0.00 -0.217 NA ATOM 27 C LIG 1 5.024 -1.962 -0.625 0.00 0.00 +0.253 A ATOM 28 N LIG 1 3.769 -1.481 -0.487 0.00 0.00 -0.194 NA BRANCH 27 29 ATOM 29 N LIG 1 6.121 -1.120 -0.228 0.00 0.00 -0.205 N ATOM 30 N LIG 1 5.939 0.137 0.271 0.00 0.00 -0.160 NA ATOM 31 C LIG 1 7.178 0.604 0.520 0.00 0.00 +0.166 A ATOM 32 C LIG 1 8.161 -0.360 0.178 0.00 0.00 +0.054 A ATOM 33 C LIG 1 7.461 -1.442 -0.295 0.00 0.00 +0.118 A BRANCH 31 34 ATOM 34 C LIG 1 7.429 1.977 1.090 0.00 0.00 +0.436 C ATOM 35 F LIG 1 6.853 2.963 0.353 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.760 2.264 1.140 0.00 0.00 -0.164 F ATOM 37 F LIG 1 6.963 2.103 2.361 0.00 0.00 -0.164 F ENDBRANCH 31 34 ENDBRANCH 27 29 ENDBRANCH 20 22 ENDBRANCH 13 20 BRANCH 1 38 ATOM 38 C LIG 1 -5.181 -1.557 -0.749 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 -4.748 -3.152 -2.437 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.400 -1.878 -1.911 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6