REMARK Name = BDB039457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.776 -0.028 -0.048 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.082 -0.020 1.149 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.511 -0.176 2.274 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.666 0.171 0.818 0.00 0.00 +0.044 A ATOM 5 C LIG 1 1.578 0.294 1.659 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.323 0.462 1.064 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.170 0.499 -0.348 0.00 0.00 +0.036 A ATOM 8 C LIG 1 1.315 0.364 -1.152 0.00 0.00 +0.138 A ATOM 9 F LIG 1 1.226 0.362 -2.490 0.00 0.00 -0.204 F ATOM 10 C LIG 1 2.553 0.201 -0.566 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.883 0.020 -1.201 0.00 0.00 +0.147 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.155 0.682 -0.950 0.00 0.00 +0.076 A ATOM 13 N LIG 1 -1.294 1.809 -1.686 0.00 0.00 -0.229 NA ATOM 14 C LIG 1 -2.525 1.963 -2.203 0.00 0.00 +0.139 A ATOM 15 C LIG 1 -3.620 1.119 -2.063 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.691 1.722 -2.783 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -4.220 2.893 -3.339 0.00 0.00 +0.085 A ATOM 18 C LIG 1 -3.455 -0.055 -1.298 0.00 0.00 -0.021 A ATOM 19 N LIG 1 -2.904 3.024 -2.978 0.00 0.00 -0.346 N ATOM 20 H LIG 1 -2.284 3.780 -3.228 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 -2.179 -0.247 -0.735 0.00 0.00 +0.034 A BRANCH 18 22 ATOM 22 C LIG 1 -4.554 -1.066 -1.067 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 -5.554 -0.608 -0.102 0.00 0.00 -0.298 NA ATOM 24 C LIG 1 -6.693 -1.523 -0.018 0.00 0.00 +0.085 C ATOM 25 C LIG 1 -7.407 -1.063 1.242 0.00 0.00 +0.017 C ATOM 26 C LIG 1 -6.319 -0.432 2.105 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -5.049 -0.509 1.268 0.00 0.00 +0.085 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 7 12 BRANCH 1 34 ATOM 28 O LIG 1 8.466 -1.406 3.118 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 7.804 -1.051 2.146 0.00 0.00 +0.219 C ATOM 30 N LIG 1 7.307 -1.979 1.268 0.00 0.00 -0.255 N ATOM 31 H LIG 1 7.462 -2.942 1.529 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 6.474 -1.777 0.198 0.00 0.00 +0.240 C ATOM 33 O LIG 1 5.944 -2.731 -0.373 0.00 0.00 -0.273 OA ATOM 34 C LIG 1 6.195 -0.329 -0.205 0.00 0.00 +0.163 C ATOM 35 C LIG 1 7.154 0.675 0.428 0.00 0.00 +0.041 C ATOM 36 C LIG 1 7.480 0.398 1.884 0.00 0.00 +0.098 C ENDBRANCH 1 34 TORSDOF 4