REMARK Name = BDB053858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.548 -1.893 0.427 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.301 -1.365 1.485 0.00 0.00 +0.223 C ATOM 3 O LIG 1 -0.871 -1.321 2.639 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.672 -0.779 1.143 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -2.598 0.707 0.649 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -3.200 1.651 1.712 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.613 1.257 2.131 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.843 -0.191 2.168 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -5.497 -0.408 2.921 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.595 -0.924 2.369 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -3.259 0.989 -0.717 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -4.340 0.234 -1.208 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -4.903 0.521 -2.451 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -5.921 -0.230 -2.896 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -4.430 1.579 -3.216 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -4.973 1.852 -4.411 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -3.386 2.366 -2.747 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -2.810 2.077 -1.509 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -1.224 1.130 0.518 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -0.791 0.546 -0.135 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.047 -2.086 -0.921 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -2.124 -3.100 -1.228 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -0.735 -3.321 -1.734 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.862 -2.217 0.683 0.00 0.00 +0.145 C BRANCH 24 32 ATOM 25 N LIG 1 2.754 0.651 -0.665 0.00 0.00 -0.346 N ATOM 26 C LIG 1 3.233 -0.324 -1.515 0.00 0.00 +0.052 A ATOM 27 C LIG 1 2.624 -1.528 -1.137 0.00 0.00 +0.040 A ATOM 28 C LIG 1 2.972 -2.697 -1.845 0.00 0.00 +0.133 A ATOM 29 C LIG 1 3.895 -2.650 -2.890 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.479 -1.442 -3.252 0.00 0.00 +0.005 A ATOM 31 F LIG 1 2.430 -3.880 -1.517 0.00 0.00 -0.205 F ATOM 32 C LIG 1 1.740 -1.245 -0.045 0.00 0.00 -0.002 A ATOM 33 C LIG 1 4.157 -0.259 -2.573 0.00 0.00 +0.026 A ATOM 34 C LIG 1 1.869 0.106 0.226 0.00 0.00 +0.092 A BRANCH 25 35 ATOM 35 C LIG 1 3.121 2.058 -0.687 0.00 0.00 +0.124 C BRANCH 35 36 ATOM 36 C LIG 1 4.446 2.360 0.009 0.00 0.00 +0.049 C BRANCH 36 37 ATOM 37 C LIG 1 4.434 2.028 1.498 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 5.742 2.187 3.451 0.00 0.00 +0.193 C ATOM 39 O LIG 1 5.683 2.444 2.055 0.00 0.00 -0.383 OA ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 24 32 ENDBRANCH 1 24 TORSDOF 10