REMARK Name = BDB023660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.625 -0.256 -0.221 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -1.688 -1.076 0.438 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.467 -0.529 0.803 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.666 -1.178 1.461 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.681 -0.244 1.557 0.00 0.00 -0.257 N ATOM 6 C LIG 1 1.266 1.082 1.074 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.680 -2.347 1.795 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.109 0.783 0.532 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.007 1.595 -0.122 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.704 2.867 -0.404 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.251 1.083 -0.505 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 2.211 1.675 0.029 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.995 2.808 0.310 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.887 3.321 -0.637 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.005 2.712 -1.883 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 5.104 3.341 -3.046 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.235 1.596 -2.192 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.345 1.083 -1.245 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 0.965 2.009 2.129 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 1.515 1.813 3.415 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -3.995 -0.797 -0.677 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 -5.208 0.111 -0.210 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -6.593 -0.524 -0.469 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -7.174 -1.142 0.791 0.00 0.00 +0.163 C ATOM 25 O LIG 1 -7.343 -0.199 1.848 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -6.461 0.921 1.807 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -5.094 0.537 1.268 0.00 0.00 +0.072 C ATOM 28 F LIG 1 -5.182 1.266 -0.957 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 -2.921 -1.890 -2.777 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -3.985 -0.939 -2.229 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 -4.206 -2.118 -0.145 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 -4.077 -2.087 0.818 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 3.041 -0.602 1.957 0.00 0.00 +0.149 C BRANCH 33 34 ATOM 34 C LIG 1 3.948 -1.015 0.824 0.00 0.00 +0.002 A ATOM 35 CA LIG 1 5.199 -0.431 0.591 0.00 0.00 +0.152 A ATOM 36 N LIG 1 5.999 -0.746 -0.467 0.00 0.00 -0.245 NA ATOM 37 C LIG 1 5.578 -1.707 -1.315 0.00 0.00 +0.039 A ATOM 38 C LIG 1 6.469 -2.042 -2.473 0.00 0.00 +0.065 C ATOM 39 C LIG 1 4.382 -2.386 -1.132 0.00 0.00 +0.023 A ATOM 40 C LIG 1 3.570 -2.040 -0.054 0.00 0.00 +0.009 A BRANCH 35 41 ATOM 41 C LIG 1 5.797 0.594 1.498 0.00 0.00 +0.356 C ATOM 42 O LIG 1 6.320 1.647 1.188 0.00 0.00 -0.243 OA BRANCH 41 43 ATOM 43 OXT LIG 1 5.766 0.196 2.789 0.00 0.00 -0.476 OA ATOM 44 HXT LIG 1 6.301 0.883 3.242 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10