REMARK Name = BDB044786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.938 2.213 -2.709 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -2.198 0.927 -2.306 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -2.344 0.517 -0.805 0.00 0.00 +0.100 C ATOM 4 C LIG 1 -2.616 1.670 0.167 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.810 1.440 0.847 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.306 2.302 1.803 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.553 3.443 2.079 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.343 3.696 1.411 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.116 4.562 3.261 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.376 0.253 0.422 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.240 -0.142 0.763 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.864 2.803 0.447 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.603 -0.367 -0.548 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.895 -1.429 -1.074 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.977 -0.146 -0.432 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -0.090 0.050 -1.685 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.748 1.155 -2.415 0.00 0.00 -0.299 NA ATOM 18 H LIG 1 -0.409 1.213 -3.375 0.00 0.00 +0.123 HD ATOM 19 C LIG 1 -2.609 -0.160 -3.325 0.00 0.00 +0.029 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 -1.035 -1.550 0.152 0.00 0.00 -0.004 A ATOM 21 C LIG 1 -1.121 -1.699 1.547 0.00 0.00 +0.145 A ATOM 22 F LIG 1 -1.141 -0.600 2.318 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -1.179 -2.959 2.143 0.00 0.00 +0.076 A ATOM 24 CL LIG 1 -1.271 -3.117 3.855 0.00 0.00 -0.081 Cl ATOM 25 C LIG 1 -1.158 -4.103 1.351 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -1.088 -3.978 -0.036 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.030 -2.713 -0.631 0.00 0.00 +0.007 A ENDBRANCH 15 20 BRANCH 16 28 ATOM 28 C LIG 1 1.369 0.428 -1.336 0.00 0.00 +0.231 C ATOM 29 N LIG 1 2.040 -0.534 -0.601 0.00 0.00 -0.311 N ATOM 30 H LIG 1 1.510 -1.291 -0.192 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 1.910 1.463 -1.717 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 3.368 -0.285 -0.050 0.00 0.00 +0.073 C ATOM 33 C LIG 1 4.079 -1.612 0.223 0.00 0.00 +0.025 C ATOM 34 C LIG 1 5.506 -1.417 0.746 0.00 0.00 +0.033 C ATOM 35 C LIG 1 5.685 -0.140 1.575 0.00 0.00 +0.115 C ATOM 36 C LIG 1 4.384 0.292 2.241 0.00 0.00 +0.033 C ATOM 37 C LIG 1 3.269 0.570 1.225 0.00 0.00 +0.025 C BRANCH 35 38 ATOM 38 O LIG 1 6.124 0.918 0.728 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 7.002 0.681 0.382 0.00 0.00 +0.210 HD ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 16 28 TORSDOF 4