REMARK Name = BDB030762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.186 -3.174 -2.103 0.00 0.00 -0.298 N ATOM 2 H LIG 1 0.252 -4.174 -2.265 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.016 -2.780 -1.485 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -1.298 -1.440 -1.188 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.498 -1.023 -0.567 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.750 0.411 -0.220 0.00 0.00 +0.084 A ATOM 7 N LIG 1 -1.673 1.289 -0.364 0.00 0.00 -0.338 N ATOM 8 H LIG 1 -0.763 0.840 -0.406 0.00 0.00 +0.146 HD ATOM 9 C LIG 1 -1.691 2.572 -1.057 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -1.434 2.366 -2.547 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -2.970 3.363 -0.811 0.00 0.00 +0.063 C ATOM 12 C LIG 1 -3.481 3.131 0.599 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -4.374 2.026 0.648 0.00 0.00 -0.485 OA ATOM 14 C LIG 1 -3.970 0.759 0.260 0.00 0.00 +0.207 A ATOM 15 C LIG 1 -5.045 -0.280 0.457 0.00 0.00 +0.295 A ATOM 16 N LIG 1 -4.732 -1.609 0.221 0.00 0.00 -0.308 N ATOM 17 C LIG 1 -5.763 -2.607 0.468 0.00 0.00 +0.152 C ATOM 18 O LIG 1 -6.164 0.075 0.840 0.00 0.00 -0.264 OA ATOM 19 C LIG 1 -3.475 -1.998 -0.313 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -3.209 -3.342 -0.629 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -1.997 -3.726 -1.208 0.00 0.00 +0.025 A ENDBRANCH 1 3 BRANCH 1 24 ATOM 22 C LIG 1 2.921 -1.168 -0.814 0.00 0.00 +0.220 A ATOM 23 N LIG 1 1.700 -1.704 -0.963 0.00 0.00 -0.198 NA ATOM 24 C LIG 1 1.481 -2.614 -1.940 0.00 0.00 +0.147 A ATOM 25 C LIG 1 2.496 -2.993 -2.804 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 2.294 -4.155 -4.054 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 3.710 -2.386 -2.603 0.00 0.00 +0.137 A ATOM 28 N LIG 1 3.941 -1.486 -1.628 0.00 0.00 -0.221 NA BRANCH 22 37 ATOM 29 C LIG 1 6.106 1.409 1.889 0.00 0.00 +0.015 C ATOM 30 C LIG 1 4.737 0.732 1.848 0.00 0.00 +0.073 C ATOM 31 C LIG 1 3.607 1.732 1.995 0.00 0.00 +0.257 C ATOM 32 F LIG 1 3.636 2.602 0.951 0.00 0.00 -0.205 F ATOM 33 F LIG 1 3.803 2.487 3.112 0.00 0.00 -0.205 F ATOM 34 C LIG 1 2.244 1.056 2.109 0.00 0.00 +0.073 C ATOM 35 C LIG 1 1.124 2.035 1.754 0.00 0.00 +0.015 C ATOM 36 C LIG 1 2.164 -0.238 1.290 0.00 0.00 +0.117 C ATOM 37 N LIG 1 3.139 -0.244 0.209 0.00 0.00 -0.299 N ATOM 38 C LIG 1 4.551 -0.033 0.535 0.00 0.00 +0.117 C ENDBRANCH 22 37 ENDBRANCH 1 24 TORSDOF 3