REMARK Name = BDB020725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.731 0.105 -1.223 0.00 0.00 +0.043 A ATOM 2 C LIG 1 -0.198 0.402 -0.129 0.00 0.00 -0.017 A ATOM 3 C LIG 1 -0.061 1.765 0.509 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -1.145 -0.526 0.203 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.228 -1.705 -0.599 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.386 -1.961 -1.699 0.00 0.00 +0.056 A ATOM 7 C LIG 1 -0.762 -3.160 -2.280 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.829 -3.677 -1.518 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.098 -2.774 -0.519 0.00 0.00 +0.092 A ATOM 10 C LIG 1 0.630 -1.006 -1.972 0.00 0.00 +0.040 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -0.162 -3.855 -3.535 0.00 0.00 +0.068 A ATOM 12 N LIG 1 0.823 -3.394 -4.361 0.00 0.00 -0.277 N ATOM 13 H LIG 1 1.320 -2.514 -4.320 0.00 0.00 +0.189 HD ATOM 14 N LIG 1 1.130 -4.239 -5.364 0.00 0.00 -0.182 NA ATOM 15 C LIG 1 0.295 -5.262 -5.175 0.00 0.00 +0.135 A ATOM 16 C LIG 1 -0.535 -5.075 -4.055 0.00 0.00 +0.049 A ENDBRANCH 7 11 BRANCH 1 19 ATOM 17 N LIG 1 2.837 1.052 -0.590 0.00 0.00 -0.307 N ATOM 18 H LIG 1 2.596 0.697 0.329 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 1.889 0.977 -1.580 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.970 1.531 -2.669 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.911 2.017 -0.662 0.00 0.00 +0.149 C BRANCH 21 23 ATOM 22 C LIG 1 6.296 1.370 -0.159 0.00 0.00 +0.132 A ATOM 23 C LIG 1 5.034 1.616 0.239 0.00 0.00 +0.075 A ATOM 24 C LIG 1 4.742 1.535 1.702 0.00 0.00 +0.257 A ATOM 25 O LIG 1 3.618 1.742 2.150 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 5.790 1.197 2.524 0.00 0.00 -0.326 N ATOM 27 H LIG 1 5.566 1.137 3.510 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 7.057 0.893 2.086 0.00 0.00 +0.019 A ATOM 29 C LIG 1 8.061 0.488 3.120 0.00 0.00 +0.063 C ATOM 30 C LIG 1 7.323 0.960 0.774 0.00 0.00 +0.067 A BRANCH 22 32 ATOM 31 C LIG 1 7.343 2.609 -1.817 0.00 0.00 +0.277 C ATOM 32 O LIG 1 6.675 1.392 -1.484 0.00 0.00 -0.495 OA ENDBRANCH 22 32 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 4 33 ATOM 33 C LIG 1 -2.069 -0.305 1.417 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -2.275 -1.498 2.371 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -3.286 0.459 1.085 0.00 0.00 -0.292 NA ATOM 36 C LIG 1 -3.945 1.095 2.240 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.365 0.566 2.545 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.300 0.594 1.403 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -5.580 0.564 0.112 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -4.244 -0.207 0.191 0.00 0.00 +0.100 C BRANCH 38 41 ATOM 41 C LIG 1 -7.237 1.745 1.479 0.00 0.00 +0.198 C BRANCH 41 42 ATOM 42 C LIG 1 -8.329 1.872 0.396 0.00 0.00 +0.402 C ATOM 43 F LIG 1 -9.157 2.904 0.689 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -7.804 2.118 -0.825 0.00 0.00 -0.169 F ATOM 45 F LIG 1 -9.089 0.758 0.309 0.00 0.00 -0.169 F ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 9