REMARK Name = BDB042993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.300 -1.327 0.316 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.004 -1.119 -0.364 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.015 -0.979 0.776 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.265 -0.108 0.519 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.951 -1.331 0.014 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.043 -2.137 0.875 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.811 -0.715 2.026 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.078 -1.522 1.751 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.547 -2.324 0.151 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.224 -2.186 -0.295 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.821 -2.901 -1.367 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.727 -3.731 -1.911 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.983 -3.931 -1.470 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.405 -3.210 -0.415 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.994 -1.540 1.210 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.016 -0.377 0.572 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.354 -1.376 1.295 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -7.070 -2.191 2.177 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -8.453 -2.035 2.289 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -9.105 -1.066 1.529 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -10.432 -0.930 1.638 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -8.402 -0.234 0.667 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -5.771 1.718 0.170 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -6.284 0.519 -0.335 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -6.198 0.159 -1.505 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.009 2.614 -0.724 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -5.872 3.169 -1.860 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -3.726 1.969 -1.250 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -4.627 1.924 2.366 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -5.904 2.141 1.569 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 3.364 -1.397 0.463 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 4.031 -2.778 0.116 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.732 -3.273 -1.307 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.695 -3.883 1.123 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.176 -0.241 -0.202 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 5.274 0.326 0.719 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 O LIG 1 6.167 -0.698 1.154 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 6.882 -0.277 1.660 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 6.043 1.517 0.080 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 N LIG 1 6.560 1.312 -1.284 0.00 0.00 -0.301 NA ATOM 41 C LIG 1 7.565 0.253 -1.369 0.00 0.00 +0.105 C BRANCH 40 42 ATOM 42 C LIG 1 7.029 2.565 -1.903 0.00 0.00 +0.112 C BRANCH 42 43 ATOM 43 C LIG 1 8.224 3.279 -1.240 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 O LIG 1 8.682 4.394 -2.011 0.00 0.00 -0.382 OA ATOM 45 C LIG 1 7.847 5.539 -1.901 0.00 0.00 +0.194 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 16