REMARK Name = BDB029955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.586 0.346 0.607 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.227 1.403 1.362 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -0.548 -1.014 1.095 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -1.342 0.291 -0.926 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -1.351 -0.689 -1.256 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -2.764 0.860 -0.930 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -2.897 1.688 -0.342 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -3.784 -0.063 -1.072 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -3.565 -1.218 -1.434 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.168 0.379 -0.757 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -5.466 1.667 -0.310 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -4.484 2.566 -0.131 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -6.785 2.034 -0.043 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -7.153 3.627 0.501 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.818 1.113 -0.211 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -7.543 -0.193 -0.643 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.213 -0.548 -0.919 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -8.640 -1.135 -0.795 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -9.963 -0.750 -0.785 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -10.653 -1.857 -0.939 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -9.833 -2.943 -1.040 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -10.258 -4.310 -1.197 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -8.542 -2.502 -0.951 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 1.073 0.839 0.145 0.00 0.00 +0.191 C BRANCH 24 30 ATOM 25 N LIG 1 5.841 1.732 -0.233 0.00 0.00 -0.295 N ATOM 26 H LIG 1 5.675 1.739 0.761 0.00 0.00 +0.151 HD ATOM 27 C LIG 1 4.726 1.765 -1.027 0.00 0.00 +0.302 C ATOM 28 N LIG 1 3.632 2.410 -0.467 0.00 0.00 -0.285 N ATOM 29 C LIG 1 2.393 2.470 -1.238 0.00 0.00 +0.114 C ATOM 30 C LIG 1 1.160 2.294 -0.343 0.00 0.00 +0.029 C ATOM 31 C LIG 1 1.170 3.293 0.836 0.00 0.00 +0.008 C ATOM 32 C LIG 1 2.465 4.095 0.943 0.00 0.00 +0.019 C ATOM 33 C LIG 1 3.687 3.201 0.763 0.00 0.00 +0.109 C ATOM 34 O LIG 1 4.700 1.269 -2.150 0.00 0.00 -0.253 OA BRANCH 25 35 ATOM 35 C LIG 1 7.038 1.037 -0.656 0.00 0.00 +0.141 C BRANCH 35 39 ATOM 36 C LIG 1 7.176 -2.948 1.027 0.00 0.00 +0.120 A ATOM 37 C LIG 1 6.415 -2.683 -0.115 0.00 0.00 +0.046 A ATOM 38 C LIG 1 6.373 -1.397 -0.661 0.00 0.00 +0.009 A ATOM 39 C LIG 1 7.097 -0.353 -0.074 0.00 0.00 -0.030 A ATOM 40 C LIG 1 7.853 -0.621 1.076 0.00 0.00 +0.009 A ATOM 41 C LIG 1 7.896 -1.911 1.620 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 7.880 -4.570 2.621 0.00 0.00 +0.277 C ATOM 43 O LIG 1 7.129 -4.246 1.455 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 25 35 ENDBRANCH 24 30 ENDBRANCH 1 24 TORSDOF 9