REMARK Name = BDB022203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 1.479 0.502 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -0.457 0.003 0.314 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.630 -0.709 -0.230 0.00 0.00 +0.054 A ATOM 4 C LIG 1 0.509 -2.096 -0.404 0.00 0.00 +0.028 A ATOM 5 C LIG 1 -0.657 -2.774 -0.034 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.733 -2.094 0.535 0.00 0.00 +0.032 A ATOM 7 N LIG 1 1.831 -0.011 -0.562 0.00 0.00 -0.306 N ATOM 8 C LIG 1 1.983 1.336 -0.277 0.00 0.00 +0.254 A ATOM 9 O LIG 1 3.030 1.959 -0.444 0.00 0.00 -0.268 OA ATOM 10 C LIG 1 -1.614 -0.711 0.702 0.00 0.00 +0.035 A ATOM 11 C LIG 1 0.804 2.061 0.238 0.00 0.00 +0.093 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 -1.535 2.131 0.922 0.00 0.00 -0.334 N ATOM 13 H LIG 1 -2.321 1.813 0.353 0.00 0.00 +0.147 HD BRANCH 12 15 ATOM 14 C LIG 1 -0.916 4.030 2.407 0.00 0.00 +0.036 C ATOM 15 C LIG 1 -1.727 3.574 1.195 0.00 0.00 +0.135 C BRANCH 15 16 ATOM 16 C LIG 1 -1.580 4.437 -0.058 0.00 0.00 +0.149 A ATOM 17 N LIG 1 -2.465 4.216 -1.058 0.00 0.00 -0.238 NA ATOM 18 C LIG 1 -2.304 4.949 -2.176 0.00 0.00 +0.114 A ATOM 19 C LIG 1 -1.309 5.883 -2.336 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -0.463 6.038 -1.265 0.00 0.00 +0.114 A ATOM 21 N LIG 1 -0.575 5.337 -0.122 0.00 0.00 -0.238 NA ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 6 22 ATOM 22 N LIG 1 -2.897 -2.814 0.864 0.00 0.00 -0.313 N ATOM 23 H LIG 1 -2.702 -3.780 1.120 0.00 0.00 +0.152 HD BRANCH 22 24 ATOM 24 C LIG 1 -4.245 -2.406 0.986 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -5.118 -3.026 1.900 0.00 0.00 +0.110 A ATOM 26 C LIG 1 -6.417 -2.542 1.996 0.00 0.00 +0.148 A ATOM 27 CL LIG 1 -7.592 -3.203 3.069 0.00 0.00 -0.061 Cl ATOM 28 N LIG 1 -6.905 -1.512 1.269 0.00 0.00 -0.242 NA ATOM 29 C LIG 1 -6.056 -0.932 0.401 0.00 0.00 +0.114 A ATOM 30 C LIG 1 -4.742 -1.335 0.232 0.00 0.00 +0.044 A BRANCH 25 31 ATOM 31 C LIG 1 -4.684 -4.120 2.709 0.00 0.00 +0.104 C ATOM 32 N LIG 1 -4.289 -5.019 3.327 0.00 0.00 -0.191 NA ENDBRANCH 25 31 ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 7 33 ATOM 33 C LIG 1 2.994 -0.711 -1.109 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 C LIG 1 3.900 -1.291 -0.014 0.00 0.00 +0.138 C BRANCH 34 35 ATOM 35 N LIG 1 4.933 -2.154 -0.563 0.00 0.00 -0.240 N ATOM 36 C LIG 1 6.200 -1.740 -0.849 0.00 0.00 +0.222 C ATOM 37 O LIG 1 6.663 -0.623 -0.676 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 6.966 -2.884 -1.442 0.00 0.00 +0.105 C ATOM 39 C LIG 1 5.967 -4.025 -1.496 0.00 0.00 +0.105 C ATOM 40 C LIG 1 4.697 -3.435 -0.965 0.00 0.00 +0.222 C ATOM 41 O LIG 1 3.624 -4.020 -0.927 0.00 0.00 -0.275 OA ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 9