REMARK Name = BDB038095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.461 -2.508 1.868 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.474 -1.666 0.659 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.264 -1.966 -0.260 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.069 -1.880 0.384 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 0.975 -2.124 1.845 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -0.161 -3.095 2.222 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.181 -0.886 3.563 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.812 -1.011 4.897 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.766 -0.418 6.201 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.635 -1.669 5.141 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.849 -2.172 4.170 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.243 -2.002 2.899 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.385 -1.363 2.581 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.391 -0.204 3.256 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.065 -0.359 4.002 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.170 1.356 -0.224 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.490 1.223 -1.568 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.181 1.306 -2.588 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.106 1.016 -1.587 0.00 0.00 -0.302 N ATOM 20 C LIG 1 -7.386 0.714 -0.391 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.052 0.755 0.838 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.368 0.445 2.026 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.018 0.059 2.022 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.358 0.055 0.795 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.032 0.361 -0.397 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.463 1.125 0.894 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -7.429 0.960 -2.871 0.00 0.00 +0.091 C ATOM 28 C LIG 1 -7.649 2.009 -3.939 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -6.332 1.937 -3.239 0.00 0.00 +0.027 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.509 1.699 -0.279 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.261 1.785 0.923 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -13.224 -1.903 0.958 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -12.864 -0.555 0.601 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.749 -0.318 -0.380 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.617 0.428 1.534 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.699 0.263 2.748 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 1.781 -0.622 0.122 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 2.308 -0.483 -1.327 0.00 0.00 +0.006 C ATOM 39 C LIG 1 3.183 0.774 -1.472 0.00 0.00 +0.024 C ATOM 40 C LIG 1 4.548 0.642 -0.787 0.00 0.00 +0.105 C ATOM 41 N LIG 1 5.237 -0.592 -1.217 0.00 0.00 -0.330 N ATOM 42 C LIG 1 4.444 -1.826 -1.070 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.119 -1.692 -1.812 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 6.590 -0.645 -0.823 0.00 0.00 +0.030 A ATOM 45 C LIG 1 7.478 0.349 -1.280 0.00 0.00 +0.037 A ATOM 46 C LIG 1 8.804 0.286 -0.892 0.00 0.00 +0.051 A ATOM 47 C LIG 1 9.927 1.167 -1.206 0.00 0.00 +0.255 C ATOM 48 N LIG 1 11.018 0.663 -0.555 0.00 0.00 -0.222 N ATOM 49 C LIG 1 10.708 -0.485 0.123 0.00 0.00 +0.254 C ATOM 50 O LIG 1 11.426 -1.192 0.805 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 9.851 2.143 -1.926 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 9.283 -0.724 -0.086 0.00 0.00 +0.050 A ATOM 53 C LIG 1 8.464 -1.727 0.379 0.00 0.00 +0.015 A ATOM 54 C LIG 1 7.114 -1.679 0.000 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 12.373 1.190 -0.645 0.00 0.00 +0.171 C ATOM 56 C LIG 1 12.907 0.956 -2.060 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.700 -0.074 -2.699 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.663 1.965 -2.595 0.00 0.00 -0.255 N ATOM 59 H LIG 1 14.043 1.761 -3.511 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.376 3.294 -2.433 0.00 0.00 +0.219 C ATOM 61 O LIG 1 13.746 4.122 -3.259 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.508 3.671 -1.257 0.00 0.00 +0.098 C ATOM 63 C LIG 1 12.540 2.629 -0.151 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11