REMARK Name = BDB022252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.596 -0.014 0.763 0.00 0.00 +0.032 A ATOM 2 C LIG 1 -1.960 0.021 0.441 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.614 1.204 0.032 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -4.072 1.224 -0.272 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -4.572 2.352 -0.796 0.00 0.00 +0.093 A ATOM 6 C LIG 1 -3.786 3.583 -1.010 0.00 0.00 +0.253 A ATOM 7 N LIG 1 -2.460 3.563 -0.616 0.00 0.00 -0.311 N ATOM 8 C LIG 1 -1.678 4.777 -0.786 0.00 0.00 +0.152 C ATOM 9 O LIG 1 -4.355 4.556 -1.503 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.848 2.376 -0.114 0.00 0.00 +0.054 A ATOM 11 C LIG 1 -0.482 2.345 0.211 0.00 0.00 +0.028 A ATOM 12 C LIG 1 0.131 1.166 0.645 0.00 0.00 +0.025 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -0.021 -1.245 1.131 0.00 0.00 -0.313 N ATOM 14 H LIG 1 -0.633 -1.811 1.716 0.00 0.00 +0.152 HD BRANCH 13 20 ATOM 15 C LIG 1 3.601 -1.646 0.286 0.00 0.00 +0.123 A ATOM 16 N LIG 1 4.000 -2.507 1.248 0.00 0.00 -0.239 NA ATOM 17 C LIG 1 3.091 -2.944 2.150 0.00 0.00 +0.134 A ATOM 18 C LIG 1 1.762 -2.564 2.154 0.00 0.00 +0.080 A ATOM 19 CL LIG 1 0.695 -3.186 3.355 0.00 0.00 -0.080 Cl ATOM 20 C LIG 1 1.324 -1.678 1.167 0.00 0.00 +0.055 A ATOM 21 C LIG 1 2.266 -1.237 0.226 0.00 0.00 +0.068 A BRANCH 15 28 ATOM 22 C LIG 1 6.025 1.444 0.151 0.00 0.00 +0.039 C ATOM 23 C LIG 1 5.776 0.861 -1.239 0.00 0.00 +0.133 C ATOM 24 O LIG 1 6.945 0.124 -1.636 0.00 0.00 -0.371 OA ATOM 25 C LIG 1 6.748 -1.297 -1.722 0.00 0.00 +0.133 C ATOM 26 C LIG 1 8.124 -1.949 -1.712 0.00 0.00 +0.039 C ATOM 27 C LIG 1 5.871 -1.835 -0.575 0.00 0.00 +0.137 C ATOM 28 N LIG 1 4.534 -1.228 -0.644 0.00 0.00 -0.310 N ATOM 29 C LIG 1 4.444 0.076 -1.313 0.00 0.00 +0.137 C ENDBRANCH 15 28 ENDBRANCH 13 20 ENDBRANCH 1 13 BRANCH 4 30 ATOM 30 N LIG 1 -4.819 0.085 0.010 0.00 0.00 -0.340 N ATOM 31 H LIG 1 -4.460 -0.443 0.800 0.00 0.00 +0.146 HD BRANCH 30 32 ATOM 32 C LIG 1 -6.262 -0.090 -0.138 0.00 0.00 +0.070 C ATOM 33 C LIG 1 -6.984 0.538 1.053 0.00 0.00 +0.028 C BRANCH 32 34 ATOM 34 C LIG 1 -6.497 -1.570 -0.326 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -7.730 -2.300 0.152 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -6.402 -2.563 0.810 0.00 0.00 +0.005 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 6