REMARK Name = BDB021248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.184 -0.265 0.415 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.611 -1.560 -0.004 0.00 0.00 +0.151 A ATOM 3 N LIG 1 1.921 -1.905 0.272 0.00 0.00 -0.270 N ATOM 4 C LIG 1 2.094 -3.204 -0.143 0.00 0.00 +0.134 A ATOM 5 C LIG 1 0.890 -3.566 -0.702 0.00 0.00 +0.159 A ATOM 6 C LIG 1 2.824 -1.024 0.895 0.00 0.00 +0.202 A ATOM 7 N LIG 1 2.423 0.158 1.279 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 -0.019 -2.541 -0.624 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 1.113 0.506 1.022 0.00 0.00 +0.126 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.786 1.326 -0.219 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -3.072 0.707 -1.259 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -1.788 0.193 -1.051 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.177 0.283 0.205 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -1.896 0.876 1.253 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.182 1.389 1.045 0.00 0.00 +0.006 A BRANCH 10 17 ATOM 16 C LIG 1 -5.642 2.976 0.451 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -5.192 1.857 -0.506 0.00 0.00 +0.084 C BRANCH 17 18 ATOM 18 N LIG 1 -6.140 0.745 -0.665 0.00 0.00 -0.296 NA ATOM 19 C LIG 1 -6.436 -0.036 0.532 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -7.613 -0.902 0.099 0.00 0.00 +0.017 C ATOM 21 C LIG 1 -8.210 -0.199 -1.115 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -7.434 1.102 -1.236 0.00 0.00 +0.085 C ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 5 23 ATOM 23 C LIG 1 0.556 -4.825 -1.294 0.00 0.00 +0.121 C ATOM 24 N LIG 1 0.327 -5.859 -1.773 0.00 0.00 -0.189 NA ENDBRANCH 5 23 BRANCH 6 25 ATOM 25 N LIG 1 4.133 -1.388 1.121 0.00 0.00 -0.310 N ATOM 26 H LIG 1 4.558 -0.685 1.724 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 5.016 -1.695 -0.001 0.00 0.00 +0.143 C BRANCH 27 28 ATOM 28 C LIG 1 6.339 -1.004 0.155 0.00 0.00 +0.012 A ATOM 29 C LIG 1 6.486 0.374 0.007 0.00 0.00 +0.005 A ATOM 30 C LIG 1 5.472 1.426 -0.253 0.00 0.00 +0.080 C ATOM 31 C LIG 1 6.403 2.590 -0.590 0.00 0.00 +0.234 C ATOM 32 O LIG 1 7.696 2.344 0.008 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 7.723 0.984 0.174 0.00 0.00 +0.124 A ATOM 34 C LIG 1 8.859 0.271 0.498 0.00 0.00 +0.049 A ATOM 35 C LIG 1 8.739 -1.111 0.643 0.00 0.00 +0.042 A ATOM 36 C LIG 1 7.494 -1.731 0.471 0.00 0.00 +0.129 A ATOM 37 F LIG 1 7.420 -3.062 0.620 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 7