REMARK Name = BDB037938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.590 3.577 -0.707 0.00 0.00 -0.300 N ATOM 2 C LIG 1 2.635 4.568 -0.249 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.213 4.074 -0.504 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.972 2.624 -0.019 0.00 0.00 +0.006 C ATOM 5 C LIG 1 2.225 2.032 0.650 0.00 0.00 +0.024 C ATOM 6 C LIG 1 3.452 2.198 -0.249 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.981 3.040 -3.319 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.968 4.252 -3.991 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.934 4.581 -5.374 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 5.111 5.204 -3.495 0.00 0.00 +0.137 A ATOM 11 N LIG 1 4.316 5.010 -2.423 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.373 3.815 -1.816 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.187 2.837 -2.247 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.878 2.021 -3.741 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.913 1.984 -4.756 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 7.396 -2.030 0.860 0.00 0.00 +0.186 A ATOM 17 C LIG 1 7.969 -3.164 0.040 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.203 -4.241 0.594 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.199 -2.942 -1.318 0.00 0.00 -0.308 N ATOM 20 C LIG 1 8.766 -4.025 -2.105 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.878 -1.704 -1.946 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.347 -0.670 -1.172 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.024 0.564 -1.758 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.175 0.787 -3.128 0.00 0.00 +0.033 A ATOM 25 C LIG 1 7.735 -0.243 -3.892 0.00 0.00 +0.025 A ATOM 26 C LIG 1 8.076 -1.475 -3.313 0.00 0.00 +0.028 A ATOM 27 C LIG 1 7.119 -0.863 0.256 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 7.185 -2.315 2.199 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 6.537 -1.353 3.017 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 2.993 -2.428 2.117 0.00 0.00 +0.128 C ATOM 31 N LIG 1 4.402 -2.369 2.403 0.00 0.00 -0.316 N ATOM 32 H LIG 1 4.962 -3.215 2.341 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 5.036 -1.194 2.744 0.00 0.00 +0.250 C ATOM 34 O LIG 1 4.462 -0.113 2.845 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 -0.260 2.565 0.910 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -0.647 1.200 1.304 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 -1.117 0.409 0.141 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -2.179 -0.669 0.468 0.00 0.00 +0.120 C ATOM 39 N LIG 1 -3.374 -0.051 1.068 0.00 0.00 -0.327 N ATOM 40 C LIG 1 -3.137 1.141 1.901 0.00 0.00 +0.120 C ATOM 41 C LIG 1 -1.667 1.215 2.376 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 -4.629 -0.635 0.985 0.00 0.00 +0.030 A ATOM 43 C LIG 1 -5.797 0.109 1.255 0.00 0.00 +0.029 A ATOM 44 C LIG 1 -7.044 -0.490 1.153 0.00 0.00 -0.016 A ATOM 45 C LIG 1 -8.400 0.096 1.351 0.00 0.00 +0.144 C ATOM 46 N LIG 1 -9.277 -1.052 1.161 0.00 0.00 -0.282 N ATOM 47 C LIG 1 -8.578 -2.170 0.737 0.00 0.00 +0.248 C ATOM 48 O LIG 1 -9.021 -3.232 0.348 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -7.154 -1.823 0.784 0.00 0.00 +0.042 A ATOM 50 C LIG 1 -6.053 -2.600 0.504 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -4.795 -1.993 0.610 0.00 0.00 +0.024 A BRANCH 46 52 ATOM 52 C LIG 1 -10.726 -0.890 1.098 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -11.189 -0.883 -0.359 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -10.840 -0.007 -1.153 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -11.966 -1.935 -0.773 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -12.242 -1.923 -1.744 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -12.355 -3.042 -0.064 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -13.055 -3.904 -0.589 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -11.873 -3.164 1.360 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.537 -1.825 1.990 0.00 0.00 +0.041 C ENDBRANCH 46 52 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10