REMARK Name = BDB031002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.857 1.200 -0.011 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.562 0.947 -0.206 0.00 0.00 -0.214 NA ATOM 3 C LIG 1 0.337 1.790 0.355 0.00 0.00 +0.090 A ATOM 4 C LIG 1 -0.023 2.859 1.143 0.00 0.00 +0.099 A ATOM 5 C LIG 1 -1.381 3.024 1.290 0.00 0.00 +0.129 A ATOM 6 N LIG 1 -2.303 2.215 0.734 0.00 0.00 -0.222 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.719 1.443 0.065 0.00 0.00 +0.026 A ATOM 8 C LIG 1 2.402 0.208 0.297 0.00 0.00 +0.012 A ATOM 9 C LIG 1 3.701 0.360 -0.180 0.00 0.00 +0.076 A ATOM 10 C LIG 1 4.657 -0.653 -0.109 0.00 0.00 +0.124 A ATOM 11 N LIG 1 4.297 -1.839 0.456 0.00 0.00 -0.250 NA ATOM 12 C LIG 1 3.036 -1.995 0.916 0.00 0.00 +0.112 A ATOM 13 N LIG 1 3.803 1.633 -0.700 0.00 0.00 -0.358 N ATOM 14 H LIG 1 4.649 2.005 -1.125 0.00 0.00 +0.165 HD ATOM 15 C LIG 1 2.048 -1.023 0.869 0.00 0.00 +0.030 A ATOM 16 C LIG 1 2.605 2.288 -0.575 0.00 0.00 +0.093 A BRANCH 10 17 ATOM 17 P LIG 1 6.267 -0.381 -0.737 0.00 0.00 +0.136 P ATOM 18 C LIG 1 7.512 -0.850 0.505 0.00 0.00 +0.075 C ATOM 19 C LIG 1 7.960 -2.261 0.126 0.00 0.00 +0.008 C ATOM 20 C LIG 1 8.035 -2.282 -1.402 0.00 0.00 +0.008 C ATOM 21 C LIG 1 6.708 -1.709 -1.903 0.00 0.00 +0.075 C ATOM 22 O LIG 1 6.563 0.983 -1.318 0.00 0.00 -0.315 OA ENDBRANCH 10 17 ENDBRANCH 3 7 BRANCH 4 23 ATOM 23 C LIG 1 0.933 3.780 1.805 0.00 0.00 +0.421 C ATOM 24 F LIG 1 0.335 4.569 2.745 0.00 0.00 -0.166 F ATOM 25 F LIG 1 1.939 3.148 2.467 0.00 0.00 -0.166 F ATOM 26 F LIG 1 1.525 4.648 0.940 0.00 0.00 -0.166 F ENDBRANCH 4 23 BRANCH 1 27 ATOM 27 N LIG 1 -2.735 0.330 -0.633 0.00 0.00 -0.309 N ATOM 28 H LIG 1 -2.182 -0.480 -0.894 0.00 0.00 +0.149 HD BRANCH 27 34 ATOM 29 C LIG 1 -8.078 -1.163 0.740 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -6.822 -0.833 -0.090 0.00 0.00 +0.014 C ATOM 31 N LIG 1 -5.746 -1.735 0.366 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -5.681 -1.683 1.384 0.00 0.00 +0.123 HD ATOM 33 C LIG 1 -4.434 -1.398 -0.203 0.00 0.00 +0.103 C ATOM 34 C LIG 1 -3.990 0.061 0.063 0.00 0.00 +0.087 C ATOM 35 C LIG 1 -5.079 1.021 -0.432 0.00 0.00 +0.025 C ATOM 36 C LIG 1 -6.439 0.644 0.156 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -7.156 -1.089 -1.571 0.00 0.00 +0.027 C ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 5