REMARK Name = BDB022378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 -0.769 0.199 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.696 -0.331 0.122 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -2.209 0.233 -1.060 0.00 0.00 +0.040 A ATOM 4 C LIG 1 -3.615 0.708 -1.174 0.00 0.00 +0.134 A ATOM 5 N LIG 1 -4.029 1.308 -2.244 0.00 0.00 -0.178 NA ATOM 6 C LIG 1 -3.232 1.510 -3.338 0.00 0.00 +0.350 A ATOM 7 N LIG 1 -1.929 1.014 -3.332 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.103 1.206 -4.512 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -3.677 2.110 -4.315 0.00 0.00 -0.244 OA ATOM 10 C LIG 1 -1.398 0.383 -2.182 0.00 0.00 +0.057 A ATOM 11 C LIG 1 -0.082 -0.089 -2.123 0.00 0.00 +0.028 A ATOM 12 C LIG 1 0.418 -0.670 -0.951 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.090 -1.367 1.391 0.00 0.00 -0.298 N ATOM 14 H LIG 1 -0.566 -1.277 2.160 0.00 0.00 +0.154 HD BRANCH 13 17 ATOM 15 C LIG 1 3.685 -0.977 1.754 0.00 0.00 +0.220 A ATOM 16 N LIG 1 2.434 -0.850 1.279 0.00 0.00 -0.198 NA ATOM 17 C LIG 1 1.412 -1.479 1.900 0.00 0.00 +0.147 A ATOM 18 C LIG 1 1.636 -2.266 3.020 0.00 0.00 +0.099 A ATOM 19 CL LIG 1 0.384 -3.082 3.869 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 2.938 -2.355 3.441 0.00 0.00 +0.137 A ATOM 21 N LIG 1 3.963 -1.728 2.831 0.00 0.00 -0.221 NA BRANCH 15 30 ATOM 22 C LIG 1 8.506 -0.663 0.897 0.00 0.00 +0.015 C ATOM 23 C LIG 1 7.142 0.021 0.811 0.00 0.00 +0.073 C ATOM 24 C LIG 1 6.835 0.470 -0.609 0.00 0.00 +0.257 C ATOM 25 F LIG 1 6.895 -0.596 -1.451 0.00 0.00 -0.205 F ATOM 26 F LIG 1 7.799 1.337 -1.022 0.00 0.00 -0.205 F ATOM 27 C LIG 1 5.476 1.141 -0.727 0.00 0.00 +0.073 C ATOM 28 C LIG 1 5.187 1.568 -2.166 0.00 0.00 +0.015 C ATOM 29 C LIG 1 4.398 0.186 -0.222 0.00 0.00 +0.117 C ATOM 30 N LIG 1 4.728 -0.276 1.129 0.00 0.00 -0.299 N ATOM 31 C LIG 1 6.036 -0.916 1.294 0.00 0.00 +0.117 C ENDBRANCH 15 30 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 4 32 ATOM 32 N LIG 1 -4.479 0.499 -0.120 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -4.262 -0.231 0.555 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -5.926 0.799 -0.070 0.00 0.00 +0.087 C ATOM 35 C LIG 1 -6.676 0.067 -1.191 0.00 0.00 +0.039 C ATOM 36 C LIG 1 -6.148 2.317 -0.129 0.00 0.00 +0.039 C BRANCH 34 37 ATOM 37 C LIG 1 -6.478 0.257 1.276 0.00 0.00 +0.152 A ATOM 38 N LIG 1 -5.681 -0.596 1.975 0.00 0.00 -0.238 NA ATOM 39 C LIG 1 -6.186 -1.084 3.124 0.00 0.00 +0.114 A ATOM 40 C LIG 1 -7.435 -0.769 3.601 0.00 0.00 +0.039 A ATOM 41 C LIG 1 -8.168 0.094 2.823 0.00 0.00 +0.114 A ATOM 42 N LIG 1 -7.721 0.614 1.665 0.00 0.00 -0.238 NA ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 4 32 TORSDOF 6