REMARK Name = BDB036520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.347 -0.526 1.403 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -0.013 -0.943 1.150 0.00 0.00 +0.109 A ATOM 3 C LIG 1 0.609 0.205 0.699 0.00 0.00 +0.175 A ATOM 4 C LIG 1 1.947 0.289 0.323 0.00 0.00 +0.076 A ATOM 5 C LIG 1 2.697 -0.891 0.401 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.073 -2.078 0.858 0.00 0.00 +0.187 A ATOM 7 F LIG 1 2.837 -3.184 0.899 0.00 0.00 -0.200 F ATOM 8 O LIG 1 -0.288 1.225 0.677 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.719 -2.142 1.243 0.00 0.00 +0.171 A ATOM 10 N LIG 1 -1.517 0.768 1.117 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.341 -1.372 1.872 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -2.145 -2.371 1.903 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.972 -1.005 1.859 0.00 0.00 +0.081 S ATOM 14 O LIG 1 -4.665 -2.256 2.111 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -4.163 0.120 2.750 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -3.914 -1.426 -0.850 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -4.316 -0.563 0.180 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -4.991 0.616 -0.143 0.00 0.00 +0.151 A ATOM 19 C LIG 1 -5.240 0.940 -1.482 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -4.797 0.102 -2.504 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.130 -1.078 -2.189 0.00 0.00 +0.048 A BRANCH 16 23 ATOM 22 C LIG 1 -4.060 -3.730 -0.861 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -3.244 -2.590 -0.573 0.00 0.00 -0.493 OA ENDBRANCH 16 23 BRANCH 18 24 ATOM 24 O LIG 1 -5.506 1.443 0.820 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.771 2.683 0.923 0.00 0.00 +0.174 C ATOM 26 C LIG 1 -5.321 3.654 1.933 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -5.488 3.924 0.467 0.00 0.00 +0.048 C ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 28 ATOM 28 N LIG 1 4.081 -0.949 0.090 0.00 0.00 -0.297 N ATOM 29 H LIG 1 4.355 -1.887 -0.209 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 4.968 0.060 -0.072 0.00 0.00 +0.119 A ATOM 31 N LIG 1 4.917 1.246 0.616 0.00 0.00 -0.264 N ATOM 32 H LIG 1 4.247 1.524 1.322 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 5.911 2.098 0.308 0.00 0.00 -0.177 NA ATOM 34 C LIG 1 6.643 1.406 -0.564 0.00 0.00 +0.068 A ATOM 35 C LIG 1 6.123 0.123 -0.817 0.00 0.00 +0.068 A BRANCH 34 36 ATOM 36 C LIG 1 7.943 1.959 -1.202 0.00 0.00 +0.040 C ATOM 37 C LIG 1 8.013 2.137 -2.698 0.00 0.00 +0.010 C ATOM 38 C LIG 1 7.936 3.340 -1.805 0.00 0.00 +0.010 C ENDBRANCH 34 36 ENDBRANCH 28 30 ENDBRANCH 5 28 BRANCH 9 39 ATOM 39 O LIG 1 0.040 -3.244 1.684 0.00 0.00 -0.491 OA ATOM 40 C LIG 1 0.794 -4.427 1.927 0.00 0.00 +0.277 C ENDBRANCH 9 39 TORSDOF 10