REMARK Name = BDB017919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.749 0.602 0.207 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.092 -0.164 -0.773 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.709 -0.101 -0.856 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.183 -0.840 -1.743 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.488 -0.567 -1.347 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.533 0.551 -0.377 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.203 -1.528 -2.667 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.066 0.701 -0.035 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.563 1.442 0.942 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.142 2.214 1.778 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.955 1.399 1.067 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.377 0.188 0.859 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.494 0.947 1.254 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.261 0.584 2.367 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.919 -0.542 3.108 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.875 -1.000 4.462 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.811 -1.302 2.754 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.046 -0.937 1.643 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.282 0.557 0.363 0.00 0.00 +0.091 C ATOM 20 C LIG 1 4.831 1.993 0.277 0.00 0.00 +0.047 C BRANCH 19 25 ATOM 21 C LIG 1 7.654 -2.658 0.064 0.00 0.00 +0.104 C ATOM 22 N LIG 1 6.590 -1.787 0.568 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 7.161 -0.638 1.290 0.00 0.00 +0.084 C ATOM 24 C LIG 1 6.125 0.061 2.176 0.00 0.00 +0.022 C ATOM 25 C LIG 1 4.669 -0.155 1.713 0.00 0.00 +0.027 C ATOM 26 C LIG 1 4.398 -1.682 1.685 0.00 0.00 +0.022 C ATOM 27 C LIG 1 5.651 -2.530 1.413 0.00 0.00 +0.084 C ENDBRANCH 19 25 BRANCH 19 28 ATOM 28 O LIG 1 4.823 -0.112 -0.779 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.502 -0.750 -0.475 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.090 1.645 -1.119 0.00 0.00 -0.347 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.638 2.959 -0.807 0.00 0.00 +0.172 C BRANCH 31 32 ATOM 32 C LIG 1 -2.425 4.011 -1.576 0.00 0.00 +0.017 C ATOM 33 C LIG 1 -3.917 3.818 -1.785 0.00 0.00 +0.012 C ATOM 34 C LIG 1 -2.976 3.664 -2.949 0.00 0.00 +0.012 C BRANCH 32 35 ATOM 35 C LIG 1 -1.891 5.410 -1.337 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -2.670 6.390 -2.010 0.00 0.00 -0.394 OA ATOM 37 H LIG 1 -2.247 7.249 -1.847 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 38 ATOM 38 C LIG 1 -2.572 -0.901 -2.258 0.00 0.00 +0.148 C BRANCH 38 39 ATOM 39 C LIG 1 -3.876 -1.270 -1.588 0.00 0.00 -0.005 A ATOM 40 C LIG 1 -4.112 -2.510 -0.951 0.00 0.00 +0.094 A ATOM 41 C LIG 1 -5.317 -2.737 -0.272 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -6.299 -1.748 -0.251 0.00 0.00 +0.043 A ATOM 43 CL LIG 1 -7.771 -2.030 0.594 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -6.106 -0.542 -0.912 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -4.903 -0.306 -1.576 0.00 0.00 +0.008 A BRANCH 40 46 ATOM 46 S LIG 1 -2.908 -3.826 -1.075 0.00 0.00 -0.006 S ATOM 47 O LIG 1 -2.746 -4.097 -2.490 0.00 0.00 -0.170 OA ATOM 48 O LIG 1 -1.789 -3.473 -0.225 0.00 0.00 -0.170 OA ATOM 49 C LIG 1 -3.629 -5.284 -0.379 0.00 0.00 +0.200 C ENDBRANCH 40 46 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 12