REMARK Name = BDB037929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.762 2.309 -1.610 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.233 0.981 -2.000 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.177 0.220 -2.807 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.231 0.409 -2.225 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.586 1.908 -2.166 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.613 2.852 -2.317 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.965 3.546 -0.552 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.791 4.919 -0.611 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.029 6.047 -0.226 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.553 5.351 -1.017 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.546 4.521 -1.354 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.776 3.202 -1.278 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.959 2.706 -0.874 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.213 3.018 -0.125 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.976 3.544 -0.539 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -9.998 -1.780 0.318 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.019 -2.739 0.955 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -9.408 -3.865 1.269 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -7.714 -2.299 1.164 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -6.764 -3.225 1.761 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -7.301 -0.975 0.839 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.233 -0.085 0.292 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.857 1.234 -0.020 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.545 1.683 0.177 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -5.627 0.787 0.731 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -5.994 -0.524 1.056 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.601 -0.530 0.032 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.260 -2.301 0.092 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -12.259 -1.490 -0.508 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -13.546 -0.138 2.800 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -13.065 -0.977 1.734 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -12.562 -1.828 1.972 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -12.886 -0.485 0.458 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -13.226 0.641 0.102 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 1.243 -0.430 -3.040 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 2.561 -0.676 -2.471 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.486 0.448 -2.385 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.899 -0.010 -1.953 0.00 0.00 +0.120 C ATOM 39 N LIG 1 4.879 -0.732 -0.665 0.00 0.00 -0.327 N ATOM 40 C LIG 1 3.556 -1.124 -0.155 0.00 0.00 +0.120 C ATOM 41 C LIG 1 2.602 -1.558 -1.299 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 6.026 -0.795 0.113 0.00 0.00 +0.031 A ATOM 43 C LIG 1 7.302 -0.728 -0.478 0.00 0.00 +0.037 A ATOM 44 C LIG 1 8.422 -0.812 0.329 0.00 0.00 +0.051 A ATOM 45 C LIG 1 9.840 -0.779 -0.017 0.00 0.00 +0.255 C ATOM 46 N LIG 1 10.535 -0.939 1.151 0.00 0.00 -0.222 N ATOM 47 C LIG 1 9.693 -1.004 2.228 0.00 0.00 +0.254 C ATOM 48 O LIG 1 9.961 -1.068 3.412 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 10.271 -0.641 -1.146 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 8.333 -0.955 1.696 0.00 0.00 +0.050 A ATOM 51 C LIG 1 7.115 -1.021 2.332 0.00 0.00 +0.015 A ATOM 52 C LIG 1 5.968 -0.945 1.526 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 11.983 -0.821 1.225 0.00 0.00 +0.171 C ATOM 54 C LIG 1 12.356 0.596 1.671 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.617 1.571 1.548 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.631 0.745 2.173 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.889 1.682 2.450 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 14.545 -0.239 2.459 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.638 0.034 2.946 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 14.161 -1.651 2.082 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.653 -1.849 2.133 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10