REMARK Name = BDB042038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.149 -0.112 3.143 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.918 -0.124 2.255 0.00 0.00 -0.295 N ATOM 3 C LIG 1 -0.831 -0.552 0.856 0.00 0.00 +0.123 C ATOM 4 C LIG 1 -2.168 -1.096 0.318 0.00 0.00 +0.104 C ATOM 5 N LIG 1 -3.249 -0.101 0.420 0.00 0.00 -0.287 NA ATOM 6 C LIG 1 -3.273 0.555 1.750 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -2.268 0.024 2.791 0.00 0.00 +0.123 C ATOM 8 O LIG 1 0.021 -0.046 4.363 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 5.341 0.971 0.255 0.00 0.00 -0.282 N ATOM 10 C LIG 1 5.413 -0.180 1.030 0.00 0.00 +0.251 C ATOM 11 O LIG 1 6.347 -0.949 1.134 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 4.114 -0.326 1.690 0.00 0.00 +0.077 A ATOM 13 C LIG 1 3.273 0.683 1.217 0.00 0.00 -0.014 A ATOM 14 C LIG 1 1.967 0.776 1.670 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.525 -0.177 2.603 0.00 0.00 +0.040 A ATOM 16 C LIG 1 2.388 -1.176 3.093 0.00 0.00 +0.052 A ATOM 17 C LIG 1 3.695 -1.253 2.620 0.00 0.00 +0.137 A ATOM 18 F LIG 1 4.509 -2.211 3.078 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.997 1.527 0.225 0.00 0.00 +0.144 C BRANCH 9 26 ATOM 20 O LIG 1 9.478 0.845 -3.384 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 8.579 0.943 -2.553 0.00 0.00 +0.219 C ATOM 22 N LIG 1 7.371 0.321 -2.744 0.00 0.00 -0.255 N ATOM 23 H LIG 1 7.289 -0.239 -3.581 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 6.226 0.451 -1.992 0.00 0.00 +0.240 C ATOM 25 O LIG 1 5.167 -0.044 -2.379 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 6.336 1.345 -0.747 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.770 1.360 -0.221 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.707 1.819 -1.328 0.00 0.00 +0.098 C ENDBRANCH 9 26 ENDBRANCH 1 15 BRANCH 5 29 ATOM 29 C LIG 1 -4.584 -0.633 0.016 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 C LIG 1 -5.739 0.400 0.067 0.00 0.00 +0.063 A ATOM 31 N LIG 1 -5.465 1.718 -0.139 0.00 0.00 -0.258 NA ATOM 32 C LIG 1 -6.497 2.588 -0.110 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -7.811 2.217 0.114 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -8.087 0.871 0.317 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -7.044 -0.051 0.291 0.00 0.00 +0.025 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -4.555 -1.284 -1.373 0.00 0.00 -0.024 A ATOM 37 C LIG 1 -4.829 -2.654 -1.524 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -4.801 -3.247 -2.788 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.500 -2.481 -3.913 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.226 -1.121 -3.778 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.252 -0.526 -2.517 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 5 29 TORSDOF 5