REMARK Name = BDB052612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.339 0.272 0.602 0.00 0.00 +0.077 A ATOM 2 C LIG 1 0.679 1.034 1.729 0.00 0.00 +0.144 A ATOM 3 C LIG 1 1.925 0.855 2.333 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.840 -0.076 1.861 0.00 0.00 +0.080 A ATOM 5 C LIG 1 2.505 -0.860 0.750 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.486 -1.789 0.342 0.00 0.00 +0.134 A ATOM 7 N LIG 1 4.658 -1.910 0.989 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 4.863 -1.099 2.030 0.00 0.00 +0.223 A ATOM 9 N LIG 1 4.007 -0.188 2.500 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 1.243 -0.677 0.130 0.00 0.00 +0.040 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.459 -0.055 -1.120 0.00 0.00 +0.241 C ATOM 12 N LIG 1 -0.927 0.510 0.018 0.00 0.00 -0.279 N ATOM 13 H LIG 1 -1.470 1.216 0.499 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -0.918 -0.864 -1.861 0.00 0.00 -0.271 OA BRANCH 11 16 ATOM 15 C LIG 1 -3.558 -0.042 -2.411 0.00 0.00 -0.007 C ATOM 16 C LIG 1 -2.832 0.450 -1.394 0.00 0.00 +0.064 C BRANCH 15 17 ATOM 17 C LIG 1 -4.956 0.364 -2.789 0.00 0.00 +0.111 C BRANCH 17 19 ATOM 18 C LIG 1 -4.953 2.785 -2.800 0.00 0.00 +0.104 C ATOM 19 N LIG 1 -5.445 1.580 -2.120 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -6.909 1.599 -2.098 0.00 0.00 +0.104 C ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 11 16 ENDBRANCH 1 12 BRANCH 6 21 ATOM 21 N LIG 1 3.220 -2.625 -0.774 0.00 0.00 -0.299 N ATOM 22 H LIG 1 2.876 -2.062 -1.547 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 3.921 -3.767 -1.220 0.00 0.00 +0.034 A ATOM 24 C LIG 1 4.658 -4.592 -0.360 0.00 0.00 +0.046 A ATOM 25 C LIG 1 5.283 -5.747 -0.837 0.00 0.00 +0.078 A ATOM 26 CL LIG 1 6.195 -6.728 0.248 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 5.152 -6.104 -2.174 0.00 0.00 +0.142 A ATOM 28 F LIG 1 5.741 -7.210 -2.651 0.00 0.00 -0.204 F ATOM 29 C LIG 1 4.397 -5.323 -3.038 0.00 0.00 +0.041 A ATOM 30 C LIG 1 3.777 -4.166 -2.559 0.00 0.00 +0.026 A ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 2 31 ATOM 31 O LIG 1 -0.271 1.938 2.137 0.00 0.00 -0.485 OA BRANCH 31 32 ATOM 32 C LIG 1 -0.182 2.459 3.471 0.00 0.00 +0.201 C ATOM 33 C LIG 1 -1.581 2.889 3.902 0.00 0.00 +0.204 C ATOM 34 O LIG 1 -1.756 4.261 3.506 0.00 0.00 -0.376 OA ATOM 35 C LIG 1 -0.510 4.739 2.990 0.00 0.00 +0.163 C ATOM 36 C LIG 1 0.555 3.779 3.474 0.00 0.00 +0.075 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8