REMARK Name = BDB029052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.308 1.801 0.444 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.739 1.060 1.510 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.879 0.385 1.132 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.521 -0.468 2.113 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.851 -0.490 3.344 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.693 0.243 3.566 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.407 -1.312 4.397 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.542 -1.110 1.883 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.159 0.728 -0.220 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.103 1.014 2.702 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.164 1.611 -0.615 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.221 0.297 -1.114 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.937 1.238 -1.873 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.966 0.843 -2.749 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.270 -0.518 -2.855 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -6.554 -1.447 -2.099 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -6.856 -2.749 -2.219 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -5.537 -1.057 -1.236 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -7.659 1.923 -3.510 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.326 3.098 -3.403 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.680 1.566 -4.340 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.146 2.283 -4.877 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.944 0.594 -4.459 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.259 -0.985 -3.687 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -8.289 -1.957 -3.569 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.113 2.632 0.426 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.157 0.543 0.059 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.761 0.121 -0.047 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.212 1.878 0.416 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.249 2.494 0.667 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.584 -0.984 -0.087 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.262 -2.276 -0.331 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.957 -2.618 -0.426 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.915 -1.721 -0.298 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.715 -2.275 -0.429 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.227 -0.380 -0.063 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.575 -0.021 0.028 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 8.946 -0.469 1.672 0.00 0.00 +0.105 C ATOM 39 N LIG 1 7.544 -0.637 1.304 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 7.359 -1.338 0.009 0.00 0.00 +0.074 C ATOM 41 C LIG 1 5.869 -1.787 -0.096 0.00 0.00 +0.125 C ATOM 42 N LIG 1 4.939 -0.630 -0.011 0.00 0.00 -0.312 N ATOM 43 C LIG 1 5.311 0.384 1.007 0.00 0.00 +0.125 C ATOM 44 C LIG 1 7.680 -0.276 -1.052 0.00 0.00 +0.022 C ATOM 45 C LIG 1 7.346 1.052 -0.368 0.00 0.00 +0.022 C ATOM 46 C LIG 1 6.852 0.643 1.027 0.00 0.00 +0.074 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7