REMARK Name = BDB038194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.812 2.345 -1.990 0.00 0.00 -0.298 N ATOM 2 C LIG 1 -1.790 1.126 -1.239 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.250 1.225 -1.179 0.00 0.00 +0.005 C ATOM 4 C LIG 1 0.276 1.294 0.266 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.796 1.150 0.250 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.222 -0.170 -0.248 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.238 -0.803 -1.149 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.514 0.206 -2.044 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.414 2.606 -1.857 0.00 0.00 +0.116 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -5.054 3.803 -1.450 0.00 0.00 +0.147 A ATOM 11 C LIG 1 -4.802 5.157 -1.636 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 -6.019 6.364 -1.519 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 -3.510 5.497 -1.962 0.00 0.00 +0.137 A ATOM 14 N LIG 1 -2.513 4.602 -2.094 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 -2.824 3.310 -1.887 0.00 0.00 +0.220 A ATOM 16 N LIG 1 -4.064 2.896 -1.571 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 -6.362 3.389 -1.080 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -7.052 4.003 -1.509 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 -10.879 -0.662 -0.409 0.00 0.00 +0.186 A ATOM 20 C LIG 1 -10.049 -1.852 0.006 0.00 0.00 +0.294 A ATOM 21 O LIG 1 -10.637 -2.919 0.209 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 -8.665 -1.692 0.149 0.00 0.00 -0.303 N ATOM 23 C LIG 1 -8.028 -0.436 -0.152 0.00 0.00 +0.053 A ATOM 24 C LIG 1 -8.824 0.649 -0.541 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.251 1.900 -0.843 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.869 2.103 -0.803 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.083 1.029 -0.393 0.00 0.00 +0.025 A ATOM 28 C LIG 1 -6.646 -0.222 -0.087 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -10.269 0.509 -0.647 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 -7.874 -2.862 0.592 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -8.306 -3.377 1.974 0.00 0.00 +0.030 C ATOM 32 C LIG 1 -7.864 -3.983 -0.454 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 -12.243 -0.894 -0.496 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 -13.113 0.184 -0.819 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 -13.493 1.412 2.766 0.00 0.00 +0.128 C ATOM 36 N LIG 1 -13.298 0.622 1.577 0.00 0.00 -0.316 N ATOM 37 H LIG 1 -13.182 -0.384 1.652 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 -13.300 1.190 0.317 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -13.450 2.392 0.107 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 3.569 -0.137 -0.846 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 4.689 0.306 0.131 0.00 0.00 +0.006 C ATOM 42 C LIG 1 6.028 0.458 -0.615 0.00 0.00 +0.024 C ATOM 43 C LIG 1 6.657 -0.885 -0.988 0.00 0.00 +0.105 C ATOM 44 N LIG 1 6.579 -1.854 0.125 0.00 0.00 -0.329 N ATOM 45 C LIG 1 6.211 -1.300 1.438 0.00 0.00 +0.105 C ATOM 46 C LIG 1 4.823 -0.667 1.331 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 7.655 -2.750 0.160 0.00 0.00 +0.043 A ATOM 48 C LIG 1 8.982 -2.442 0.439 0.00 0.00 +0.070 A ATOM 49 C LIG 1 9.669 -1.178 0.757 0.00 0.00 +0.256 C ATOM 50 N LIG 1 10.984 -1.484 0.993 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.243 -2.799 0.742 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.312 -3.377 0.760 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.167 -0.068 0.764 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 9.964 -3.425 0.422 0.00 0.00 +0.051 A ATOM 55 C LIG 1 9.706 -4.750 0.132 0.00 0.00 +0.014 A ATOM 56 C LIG 1 8.386 -5.089 -0.141 0.00 0.00 +0.003 A ATOM 57 C LIG 1 7.381 -4.103 -0.127 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 12.045 -0.508 1.200 0.00 0.00 +0.171 C ATOM 59 C LIG 1 12.371 0.191 -0.127 0.00 0.00 +0.240 C ATOM 60 O LIG 1 12.098 -0.270 -1.236 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 13.065 1.377 -0.013 0.00 0.00 -0.255 N ATOM 62 H LIG 1 13.296 1.835 -0.880 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 13.361 2.073 1.131 0.00 0.00 +0.219 C ATOM 64 O LIG 1 13.976 3.135 1.083 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 12.961 1.436 2.443 0.00 0.00 +0.098 C ATOM 66 C LIG 1 11.747 0.533 2.277 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11