REMARK Name = BDB038266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.226 -0.841 -2.547 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.141 -1.597 -3.171 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.074 -1.997 -2.147 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.135 -0.875 -1.125 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.173 -0.629 -0.344 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.442 -1.010 -1.120 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.583 -0.052 -3.563 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.488 -0.103 -4.946 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.804 0.235 -5.999 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.258 -0.435 -5.453 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.183 -0.695 -4.685 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.336 -0.626 -3.352 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.515 -0.322 -2.782 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.837 0.259 -2.975 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.279 1.019 -3.483 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.579 1.495 1.687 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.076 0.432 2.634 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.736 0.206 3.651 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.882 -0.229 2.322 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.304 -0.110 1.011 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.854 0.806 0.105 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -8.341 0.929 -1.200 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -7.259 0.157 -1.638 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.723 -0.762 -0.739 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.233 -0.895 0.563 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.979 1.647 0.498 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.323 -1.185 3.306 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.091 -2.509 3.306 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.206 -0.613 4.729 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.661 2.227 2.146 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.216 3.247 1.329 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.592 0.912 -0.495 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.822 1.613 0.498 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.579 1.131 1.359 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -13.061 2.716 0.170 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -13.067 3.252 -0.935 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 1.301 -1.146 -0.154 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.574 -1.313 -0.863 0.00 0.00 -0.301 NA ATOM 39 C LIG 1 3.111 -0.009 -1.329 0.00 0.00 +0.094 C ATOM 40 C LIG 1 4.510 -0.489 -0.873 0.00 0.00 +0.013 C ATOM 41 C LIG 1 5.426 0.540 -0.220 0.00 0.00 +0.114 C ATOM 42 N LIG 1 6.776 0.003 -0.412 0.00 0.00 -0.329 N ATOM 43 C LIG 1 6.753 -1.226 -1.208 0.00 0.00 +0.106 C ATOM 44 C LIG 1 5.388 -1.206 -1.894 0.00 0.00 +0.030 C ATOM 45 C LIG 1 3.708 -1.408 0.094 0.00 0.00 +0.094 C BRANCH 42 46 ATOM 46 C LIG 1 7.908 0.527 0.171 0.00 0.00 +0.030 A ATOM 47 C LIG 1 9.151 -0.124 0.076 0.00 0.00 +0.037 A ATOM 48 C LIG 1 10.261 0.456 0.667 0.00 0.00 +0.051 A ATOM 49 C LIG 1 11.650 0.005 0.712 0.00 0.00 +0.255 C ATOM 50 N LIG 1 12.339 0.929 1.452 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.531 1.964 1.838 0.00 0.00 +0.254 C ATOM 52 O LIG 1 11.816 2.958 2.478 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 12.063 -0.998 0.161 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 10.190 1.650 1.350 0.00 0.00 +0.050 A ATOM 55 C LIG 1 9.005 2.334 1.475 0.00 0.00 +0.015 A ATOM 56 C LIG 1 7.870 1.760 0.880 0.00 0.00 +0.024 A BRANCH 50 57 ATOM 57 C LIG 1 13.781 0.935 1.642 0.00 0.00 +0.171 C ATOM 58 C LIG 1 14.461 1.341 0.330 0.00 0.00 +0.240 C ATOM 59 O LIG 1 13.922 2.029 -0.535 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 15.774 0.951 0.190 0.00 0.00 -0.255 N ATOM 61 H LIG 1 16.227 1.228 -0.671 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 16.513 0.154 1.028 0.00 0.00 +0.219 C ATOM 63 O LIG 1 17.670 -0.151 0.756 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 15.853 -0.258 2.324 0.00 0.00 +0.098 C ATOM 65 C LIG 1 14.347 -0.386 2.158 0.00 0.00 +0.041 C ENDBRANCH 50 57 ENDBRANCH 42 46 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11