REMARK Name = BDB025248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.245 -1.956 -0.055 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.487 -0.776 -0.173 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.196 0.517 -0.260 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.496 1.074 1.138 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.461 1.514 -1.150 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -3.066 1.766 -0.627 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.345 0.477 -0.355 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.931 0.484 -0.289 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.074 1.540 -0.452 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 1.146 1.071 -0.314 0.00 0.00 +0.201 A ATOM 11 N LIG 1 1.105 -0.290 -0.047 0.00 0.00 -0.308 N ATOM 12 C LIG 1 -0.224 -0.677 -0.032 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -0.870 -1.893 0.180 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.272 -1.896 0.127 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.037 -0.746 -0.135 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -4.823 -3.106 -0.046 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 2.222 -1.202 0.195 0.00 0.00 +0.091 C ATOM 18 C LIG 1 3.018 -0.861 1.466 0.00 0.00 +0.026 C ATOM 19 C LIG 1 4.138 -1.871 1.716 0.00 0.00 +0.017 C ATOM 20 C LIG 1 5.051 -2.027 0.496 0.00 0.00 +0.098 C ATOM 21 C LIG 1 4.239 -2.403 -0.752 0.00 0.00 +0.017 C ATOM 22 C LIG 1 3.127 -1.393 -1.034 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 6.113 -3.075 0.780 0.00 0.00 +0.308 C ATOM 24 O LIG 1 6.070 -4.232 0.393 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 7.131 -2.606 1.536 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 7.055 -1.667 1.787 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.410 -2.862 0.168 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.588 -1.700 0.048 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.311 1.754 -0.401 0.00 0.00 -0.283 N ATOM 30 H LIG 1 3.200 1.281 -0.308 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 2.507 3.131 -0.662 0.00 0.00 +0.072 A ATOM 32 C LIG 1 3.821 3.617 -0.702 0.00 0.00 +0.162 A ATOM 33 F LIG 1 4.849 2.777 -0.498 0.00 0.00 -0.202 F ATOM 34 C LIG 1 4.057 4.959 -0.948 0.00 0.00 +0.150 A ATOM 35 N LIG 1 3.075 5.862 -1.157 0.00 0.00 -0.260 NA ATOM 36 C LIG 1 1.810 5.385 -1.114 0.00 0.00 +0.112 A ATOM 37 C LIG 1 1.484 4.055 -0.874 0.00 0.00 +0.046 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6