REMARK Name = BDB011298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.415 -1.410 -0.328 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.599 -0.789 0.621 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.324 -0.838 0.138 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.014 -0.370 0.575 0.00 0.00 +0.155 C ATOM 5 N LIG 1 -1.824 -0.892 -0.562 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.058 -1.579 -1.524 0.00 0.00 +0.249 C ATOM 7 O LIG 1 -1.440 -2.127 -2.544 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.293 -1.518 -1.043 0.00 0.00 +0.060 A ATOM 9 C LIG 1 1.595 -1.897 -1.352 0.00 0.00 +0.041 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -1.131 1.125 0.834 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -0.780 2.148 -0.081 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -0.227 1.881 -1.456 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -0.918 3.497 0.305 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -1.403 3.840 1.564 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.563 5.495 2.002 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.754 2.849 2.468 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.616 1.508 2.106 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 19 ATOM 18 C LIG 1 4.722 -0.488 -0.669 0.00 0.00 +0.129 A ATOM 19 C LIG 1 3.872 -1.527 -0.259 0.00 0.00 +0.040 A ATOM 20 C LIG 1 4.442 -2.736 0.163 0.00 0.00 +0.013 A ATOM 21 C LIG 1 5.830 -2.883 0.224 0.00 0.00 +0.001 A ATOM 22 C LIG 1 6.663 -1.826 -0.143 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.110 -0.626 -0.586 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 4.160 0.743 -2.523 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.209 0.712 -1.096 0.00 0.00 -0.494 OA ENDBRANCH 18 25 ENDBRANCH 1 19 BRANCH 5 26 ATOM 26 C LIG 1 -3.284 -0.856 -0.641 0.00 0.00 +0.078 C ATOM 27 C LIG 1 -3.799 0.444 -1.276 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -5.318 0.430 -1.420 0.00 0.00 +0.033 C ATOM 29 C LIG 1 -6.008 0.149 -0.087 0.00 0.00 +0.115 C ATOM 30 C LIG 1 -5.499 -1.146 0.544 0.00 0.00 +0.033 C ATOM 31 C LIG 1 -3.981 -1.139 0.697 0.00 0.00 +0.025 C BRANCH 29 32 ATOM 32 O LIG 1 -7.409 0.049 -0.314 0.00 0.00 -0.392 OA ATOM 33 H LIG 1 -7.839 -0.106 0.544 0.00 0.00 +0.210 HD ENDBRANCH 29 32 ENDBRANCH 5 26 BRANCH 2 34 ATOM 34 C LIG 1 1.962 -0.212 1.915 0.00 0.00 +0.081 C ATOM 35 C LIG 1 2.670 1.135 1.799 0.00 0.00 +0.030 C ATOM 36 C LIG 1 2.716 -1.174 2.834 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6