REMARK Name = BDB038004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.783 -1.373 4.008 0.00 0.00 +0.147 A ATOM 2 C LIG 1 2.110 -1.199 5.208 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 2.833 -1.462 6.747 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.794 -0.815 5.109 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.163 -0.612 3.937 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.870 -0.794 2.809 0.00 0.00 +0.220 A ATOM 7 N LIG 1 2.161 -1.163 2.827 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.251 -0.570 1.592 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -1.218 -0.517 1.610 0.00 0.00 +0.143 C ATOM 10 C LIG 1 -1.761 -0.499 0.168 0.00 0.00 +0.173 C ATOM 11 O LIG 1 -1.387 -1.701 -0.552 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 -0.072 -2.183 -0.231 0.00 0.00 +0.179 C ATOM 13 C LIG 1 0.860 -1.124 0.376 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 -3.290 -0.389 0.162 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 -3.730 -0.081 -1.172 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.767 -0.866 -1.569 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -6.037 -0.353 -1.712 0.00 0.00 +0.091 A ATOM 18 C LIG 1 -6.589 0.971 -1.426 0.00 0.00 +0.258 C ATOM 19 N LIG 1 -7.901 0.940 -1.820 0.00 0.00 -0.222 N ATOM 20 C LIG 1 -8.271 -0.310 -2.234 0.00 0.00 +0.255 C ATOM 21 O LIG 1 -9.362 -0.706 -2.587 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 -5.992 1.888 -0.895 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 -7.071 -1.138 -2.191 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -6.896 -2.462 -2.549 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -5.611 -2.993 -2.423 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -4.551 -2.197 -1.946 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 -8.858 2.014 -1.605 0.00 0.00 +0.171 C ATOM 28 C LIG 1 -9.219 2.089 -0.116 0.00 0.00 +0.240 C ATOM 29 O LIG 1 -9.104 1.145 0.665 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 -9.765 3.287 0.307 0.00 0.00 -0.255 N ATOM 31 H LIG 1 -10.019 3.337 1.286 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 -9.885 4.457 -0.404 0.00 0.00 +0.219 C ATOM 33 O LIG 1 -10.347 5.471 0.120 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -9.486 4.405 -1.865 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -8.386 3.379 -2.102 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 4.153 -1.746 4.031 0.00 0.00 -0.298 N ATOM 37 H LIG 1 4.319 -2.433 4.761 0.00 0.00 +0.154 HD BRANCH 36 46 ATOM 38 C LIG 1 6.704 -0.280 -1.377 0.00 0.00 +0.186 A ATOM 39 C LIG 1 7.858 -1.253 -1.295 0.00 0.00 +0.293 A ATOM 40 O LIG 1 8.680 -1.278 -2.214 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 7.951 -2.067 -0.171 0.00 0.00 -0.308 N ATOM 42 C LIG 1 9.055 -3.007 -0.095 0.00 0.00 +0.152 C ATOM 43 C LIG 1 7.006 -1.997 0.893 0.00 0.00 +0.052 A ATOM 44 C LIG 1 5.949 -1.089 0.805 0.00 0.00 +0.004 A ATOM 45 C LIG 1 5.000 -1.005 1.837 0.00 0.00 +0.033 A ATOM 46 C LIG 1 5.072 -1.825 2.967 0.00 0.00 +0.033 A ATOM 47 C LIG 1 6.153 -2.705 3.062 0.00 0.00 +0.025 A ATOM 48 C LIG 1 7.103 -2.800 2.037 0.00 0.00 +0.028 A ATOM 49 C LIG 1 5.828 -0.217 -0.362 0.00 0.00 +0.061 A BRANCH 38 50 ATOM 50 O LIG 1 6.674 0.497 -2.522 0.00 0.00 -0.477 OA BRANCH 50 51 ATOM 51 C LIG 1 5.827 1.636 -2.573 0.00 0.00 +0.324 C BRANCH 51 55 ATOM 52 C LIG 1 8.344 3.905 -0.855 0.00 0.00 +0.128 C ATOM 53 N LIG 1 7.694 2.939 -1.700 0.00 0.00 -0.316 N ATOM 54 H LIG 1 8.238 2.156 -2.052 0.00 0.00 +0.148 HD ATOM 55 C LIG 1 6.320 2.800 -1.712 0.00 0.00 +0.250 C ATOM 56 O LIG 1 5.549 3.555 -1.123 0.00 0.00 -0.272 OA ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 10