REMARK Name = BDB037952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.479 2.582 1.036 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.511 3.676 1.018 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.670 3.655 -0.261 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.306 2.232 -0.707 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.582 1.386 -0.904 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.833 1.972 -0.238 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.603 2.109 2.755 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.449 2.919 3.870 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.658 3.108 5.078 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.260 3.598 3.961 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.280 3.509 3.041 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.487 2.708 1.984 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.624 2.008 1.831 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.800 1.358 2.610 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.598 1.920 2.889 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.645 -2.027 -0.744 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.608 -2.911 -1.400 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.980 -3.769 -2.203 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.271 -2.708 -1.067 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -7.271 -3.570 -1.676 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.866 -1.694 -0.151 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.839 -0.883 0.444 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.465 0.122 1.353 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.120 0.359 1.669 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.162 -0.472 1.088 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.524 -1.480 0.185 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -10.250 -1.081 0.124 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.953 -2.285 -1.113 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.979 -1.445 -0.614 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -14.372 -2.359 -2.596 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -14.326 -1.877 -1.169 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -15.355 -1.770 -0.498 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 0.672 1.575 0.296 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 1.225 0.315 -0.235 0.00 0.00 -0.301 NA ATOM 35 C LIG 1 2.381 0.580 -1.140 0.00 0.00 +0.095 C ATOM 36 C LIG 1 3.302 0.189 -0.022 0.00 0.00 +0.027 C ATOM 37 C LIG 1 4.222 1.215 0.563 0.00 0.00 +0.116 C ATOM 38 N LIG 1 5.285 0.492 -0.092 0.00 0.00 -0.329 N ATOM 39 C LIG 1 4.480 -0.688 -0.297 0.00 0.00 +0.116 C ATOM 40 C LIG 1 2.135 -0.309 0.766 0.00 0.00 +0.095 C BRANCH 38 41 ATOM 41 C LIG 1 6.670 0.574 0.143 0.00 0.00 +0.030 A ATOM 42 C LIG 1 7.522 -0.468 -0.255 0.00 0.00 +0.037 A ATOM 43 C LIG 1 8.876 -0.325 -0.018 0.00 0.00 +0.051 A ATOM 44 C LIG 1 9.989 -1.219 -0.330 0.00 0.00 +0.255 C ATOM 45 N LIG 1 11.124 -0.612 0.136 0.00 0.00 -0.222 N ATOM 46 C LIG 1 10.851 0.624 0.659 0.00 0.00 +0.254 C ATOM 47 O LIG 1 11.621 1.448 1.114 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 9.870 -2.279 -0.913 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 9.403 0.801 0.583 0.00 0.00 +0.050 A ATOM 50 C LIG 1 8.605 1.851 0.981 0.00 0.00 +0.015 A ATOM 51 C LIG 1 7.228 1.727 0.752 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 12.480 -1.083 -0.099 0.00 0.00 +0.171 C ATOM 53 C LIG 1 12.857 -0.828 -1.562 0.00 0.00 +0.240 C ATOM 54 O LIG 1 12.310 0.012 -2.276 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 13.918 -1.564 -2.040 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.183 -1.385 -3.000 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 14.571 -2.601 -1.422 0.00 0.00 +0.219 C ATOM 58 O LIG 1 15.478 -3.205 -1.988 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 14.164 -2.907 0.001 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.706 -2.551 0.251 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10