REMARK Name = BDB030653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.331 -0.498 0.378 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -2.825 -1.809 0.587 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.930 -2.829 0.930 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.566 -2.557 1.073 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.080 -1.256 0.869 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -0.969 -0.225 0.518 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.226 -2.035 0.405 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -4.447 -2.816 -0.842 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.831 -2.534 -1.463 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.030 -2.771 -0.647 0.00 0.00 -0.304 NA ATOM 11 C LIG 1 -7.273 -4.175 -0.355 0.00 0.00 +0.104 C ATOM 12 C LIG 1 -7.100 -1.890 0.517 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -6.302 -2.256 1.770 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -4.839 -2.651 1.594 0.00 0.00 +0.106 C ENDBRANCH 2 7 BRANCH 5 15 ATOM 15 N LIG 1 1.304 -0.968 1.011 0.00 0.00 -0.219 N ATOM 16 N LIG 1 1.809 0.270 0.795 0.00 0.00 -0.060 NA ATOM 17 N LIG 1 3.119 0.234 0.994 0.00 0.00 -0.124 NA ATOM 18 C LIG 1 3.471 -1.042 1.341 0.00 0.00 +0.167 A ATOM 19 C LIG 1 2.327 -1.814 1.365 0.00 0.00 +0.149 A BRANCH 18 20 ATOM 20 C LIG 1 4.817 -1.508 1.652 0.00 0.00 +0.266 C ATOM 21 N LIG 1 5.901 -0.673 1.503 0.00 0.00 -0.310 N ATOM 22 H LIG 1 6.747 -1.087 1.876 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 5.025 -2.654 2.053 0.00 0.00 -0.268 OA BRANCH 21 24 ATOM 24 C LIG 1 5.914 0.735 1.149 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 7.332 1.274 0.954 0.00 0.00 +0.034 C BRANCH 25 26 ATOM 26 C LIG 1 7.997 0.677 -0.294 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 N LIG 1 9.291 1.307 -0.611 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 10.336 0.990 0.388 0.00 0.00 +0.112 C ATOM 29 C LIG 1 11.702 1.571 -0.019 0.00 0.00 +0.175 C ATOM 30 O LIG 1 12.114 1.091 -1.306 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 11.135 1.442 -2.292 0.00 0.00 +0.175 C ATOM 32 C LIG 1 9.761 0.851 -1.942 0.00 0.00 +0.112 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 5 15 BRANCH 1 34 ATOM 33 C LIG 1 -3.143 1.795 -0.240 0.00 0.00 +0.250 C ATOM 34 N LIG 1 -3.307 0.462 0.042 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -4.243 0.059 0.037 0.00 0.00 +0.155 HD ATOM 36 O LIG 1 -2.089 2.412 -0.319 0.00 0.00 -0.270 OA BRANCH 33 41 ATOM 37 C LIG 1 -7.959 3.189 0.675 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.702 3.186 -0.147 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -5.538 2.508 0.260 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -5.527 1.698 1.794 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -4.398 2.519 -0.562 0.00 0.00 +0.057 A ATOM 42 C LIG 1 -4.397 3.247 -1.763 0.00 0.00 +0.040 A ATOM 43 C LIG 1 -5.518 3.977 -2.152 0.00 0.00 +0.061 A ATOM 44 C LIG 1 -6.671 3.893 -1.357 0.00 0.00 +0.148 A ATOM 45 F LIG 1 -7.774 4.544 -1.767 0.00 0.00 -0.203 F BRANCH 43 46 ATOM 46 N LIG 1 -5.553 4.591 -3.414 0.00 0.00 -0.356 N ATOM 47 H LIG 1 -6.289 5.294 -3.488 0.00 0.00 +0.142 HD ATOM 48 H LIG 1 -4.654 4.929 -3.744 0.00 0.00 +0.142 HD ENDBRANCH 43 46 ENDBRANCH 33 41 ENDBRANCH 1 34 TORSDOF 10