REMARK Name = BDB027329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.509 -0.276 0.108 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.303 -0.727 -0.942 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.253 -1.703 -1.777 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.485 -2.251 -1.648 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.247 -1.837 -0.612 0.00 0.00 +0.074 A ATOM 6 C LIG 1 -1.787 -0.859 0.269 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.576 -2.469 -0.508 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -4.205 -2.720 0.722 0.00 0.00 +0.134 A ATOM 9 F LIG 1 -3.594 -2.406 1.876 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -5.464 -3.315 0.806 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -6.125 -3.683 -0.359 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -7.676 -4.420 -0.268 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.534 -3.462 -1.599 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -4.271 -2.863 -1.670 0.00 0.00 +0.014 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.600 -0.297 -1.208 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.647 -0.783 -0.289 0.00 0.00 +0.129 C ATOM 17 C LIG 1 4.005 -0.030 -0.472 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.206 0.277 -1.973 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.063 1.095 -2.590 0.00 0.00 +0.021 C ATOM 20 C LIG 1 1.753 1.027 -1.804 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.959 1.293 0.237 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 4.903 1.693 0.154 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.857 1.133 1.240 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 5.204 -0.834 0.131 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 5.587 -2.120 -0.610 0.00 0.00 +0.371 C ATOM 26 F LIG 1 4.590 -3.030 -0.562 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.640 -2.681 0.053 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 6.359 0.043 0.195 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 7.092 -0.488 0.566 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.076 0.773 1.104 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.405 3.978 2.561 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.447 3.417 1.699 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -1.959 3.804 0.468 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -1.079 2.877 0.149 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -0.972 1.917 1.120 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.833 2.251 2.129 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -2.047 1.596 3.282 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -2.975 2.230 4.027 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.648 3.367 3.743 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -4.103 5.142 2.268 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -4.452 5.599 3.099 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.650 5.716 1.565 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9