REMARK Name = BDB022318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.639 -1.442 -1.528 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -2.401 -2.109 -1.454 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.193 0.933 1.994 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -2.961 0.738 1.181 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.897 1.601 1.429 0.00 0.00 +0.057 A ATOM 6 C LIG 1 -0.744 1.475 0.648 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -0.650 0.480 -0.334 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.681 -0.438 -0.540 0.00 0.00 +0.033 A ATOM 9 N LIG 1 -2.016 2.555 2.466 0.00 0.00 -0.295 N ATOM 10 C LIG 1 -0.910 3.448 2.770 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -3.163 2.612 3.257 0.00 0.00 +0.350 A ATOM 12 O LIG 1 -3.242 3.392 4.205 0.00 0.00 -0.244 OA ATOM 13 C LIG 1 -2.852 -0.278 0.216 0.00 0.00 +0.036 A ATOM 14 N LIG 1 -4.223 1.799 2.956 0.00 0.00 -0.178 NA BRANCH 3 15 ATOM 15 N LIG 1 -5.313 0.172 1.692 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -5.422 -0.035 0.707 0.00 0.00 +0.148 HD BRANCH 15 18 ATOM 17 C LIG 1 -6.575 0.053 3.832 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -6.621 0.304 2.330 0.00 0.00 +0.072 C BRANCH 18 19 ATOM 19 C LIG 1 -7.244 1.628 1.982 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -7.809 1.876 0.604 0.00 0.00 +0.005 C ATOM 21 C LIG 1 -8.735 1.752 1.782 0.00 0.00 +0.005 C ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 3 15 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 C LIG 1 -0.518 -2.063 -2.143 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -0.727 -2.933 -3.203 0.00 0.00 +0.099 A ATOM 24 CL LIG 1 -2.289 -3.355 -3.786 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 0.400 -3.473 -3.772 0.00 0.00 +0.137 A ATOM 26 N LIG 1 1.651 -3.197 -3.356 0.00 0.00 -0.221 NA ATOM 27 C LIG 1 1.788 -2.344 -2.328 0.00 0.00 +0.220 A ATOM 28 N LIG 1 0.731 -1.779 -1.722 0.00 0.00 -0.198 NA BRANCH 27 29 ATOM 29 N LIG 1 3.052 -2.024 -1.886 0.00 0.00 -0.300 N ATOM 30 C LIG 1 3.191 -1.340 -0.607 0.00 0.00 +0.108 C ATOM 31 C LIG 1 4.539 -1.672 0.033 0.00 0.00 +0.032 C ATOM 32 C LIG 1 5.723 -1.343 -0.892 0.00 0.00 +0.078 C ATOM 33 C LIG 1 5.416 -1.684 -2.361 0.00 0.00 +0.032 C ATOM 34 C LIG 1 4.212 -2.610 -2.528 0.00 0.00 +0.108 C BRANCH 32 35 ATOM 35 C LIG 1 6.112 0.137 -0.768 0.00 0.00 +0.218 C ATOM 36 N LIG 1 7.325 0.547 -1.319 0.00 0.00 -0.307 N ATOM 37 C LIG 1 7.673 1.954 -1.190 0.00 0.00 +0.131 C ATOM 38 C LIG 1 8.441 -0.344 -1.601 0.00 0.00 +0.131 C ATOM 39 O LIG 1 5.350 0.941 -0.226 0.00 0.00 -0.275 OA ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 1 22 TORSDOF 7