REMARK Name = BDB028951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.648 -2.577 -2.710 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.879 -1.421 -2.299 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -4.267 -0.764 -1.124 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -5.207 -1.132 -0.423 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.431 0.380 -0.811 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.435 1.367 0.218 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -2.366 2.209 -0.046 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -1.735 1.770 -1.184 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.379 0.660 -1.656 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.000 -0.013 -2.768 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.777 -1.019 -3.041 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.322 1.555 1.357 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.750 0.453 2.107 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.653 0.610 3.170 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -6.072 1.895 3.535 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -5.629 2.992 2.800 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.030 4.231 3.121 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -4.771 2.831 1.714 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.171 -0.570 3.905 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.657 -0.442 5.023 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.146 -1.782 3.271 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.638 -2.536 3.733 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.047 -1.853 2.265 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.916 2.129 4.590 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -7.040 1.284 5.079 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.590 2.403 -1.812 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.716 1.741 -1.418 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.883 0.473 -1.952 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.105 0.105 -2.506 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 1.530 2.342 -0.721 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.988 -0.403 -1.791 0.00 0.00 +0.057 A ATOM 32 C LIG 1 1.980 -1.629 -2.457 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.684 -2.122 -3.481 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.060 -2.474 -2.283 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.130 -2.185 -1.511 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.165 -0.995 -0.870 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.093 -0.103 -0.986 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 5.262 -0.703 -0.047 0.00 0.00 -0.310 N ATOM 39 C LIG 1 5.816 0.670 -0.154 0.00 0.00 +0.138 C ATOM 40 C LIG 1 7.042 0.842 0.777 0.00 0.00 +0.136 C ATOM 41 O LIG 1 8.047 -0.129 0.409 0.00 0.00 -0.370 OA ATOM 42 C LIG 1 7.476 -1.366 0.897 0.00 0.00 +0.136 C ATOM 43 C LIG 1 7.015 -1.008 2.307 0.00 0.00 +0.036 C ATOM 44 C LIG 1 6.728 0.487 2.228 0.00 0.00 +0.036 C ATOM 45 C LIG 1 6.303 -1.762 -0.031 0.00 0.00 +0.138 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7