REMARK Name = BDB034611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.014 -0.277 -0.789 0.00 0.00 +0.267 C ATOM 2 N LIG 1 1.354 -0.200 -0.460 0.00 0.00 -0.280 N ATOM 3 H LIG 1 1.549 0.439 0.308 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.494 -0.954 -1.675 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.986 1.456 0.729 0.00 0.00 -0.030 A ATOM 6 C LIG 1 -2.220 0.626 -0.098 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -0.843 0.602 0.077 0.00 0.00 +0.126 A ATOM 8 N LIG 1 -0.181 1.349 1.009 0.00 0.00 -0.250 NA ATOM 9 C LIG 1 -0.945 2.144 1.787 0.00 0.00 +0.112 A ATOM 10 C LIG 1 -2.326 2.234 1.685 0.00 0.00 +0.024 A BRANCH 5 11 ATOM 11 C LIG 1 -4.489 1.525 0.567 0.00 0.00 +0.120 C BRANCH 11 13 ATOM 12 C LIG 1 -6.491 0.215 0.059 0.00 0.00 +0.074 C ATOM 13 N LIG 1 -5.129 0.205 0.671 0.00 0.00 -0.293 NA ATOM 14 C LIG 1 -5.161 -0.293 2.064 0.00 0.00 +0.100 C ATOM 15 C LIG 1 -6.433 0.113 2.834 0.00 0.00 +0.099 C ATOM 16 N LIG 1 -7.667 -0.428 2.237 0.00 0.00 -0.303 NA ATOM 17 C LIG 1 -8.801 0.456 2.486 0.00 0.00 +0.105 C ATOM 18 C LIG 1 -7.494 -0.726 0.800 0.00 0.00 +0.103 C BRANCH 12 20 ATOM 19 C LIG 1 -5.827 -1.510 -1.754 0.00 0.00 +0.009 C ATOM 20 C LIG 1 -6.373 -0.108 -1.463 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -7.702 0.093 -2.200 0.00 0.00 +0.009 C ENDBRANCH 12 20 ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 2.438 -0.881 -1.040 0.00 0.00 +0.034 A ATOM 23 C LIG 1 3.716 -0.614 -0.523 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.887 -1.236 -1.014 0.00 0.00 -0.036 A ATOM 25 C LIG 1 4.705 -2.138 -2.081 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.441 -2.416 -2.605 0.00 0.00 +0.002 A ATOM 27 C LIG 1 2.310 -1.792 -2.083 0.00 0.00 +0.023 A BRANCH 24 28 ATOM 28 C LIG 1 6.374 -0.899 -0.409 0.00 0.00 +0.045 C ATOM 29 C LIG 1 7.308 -2.160 -0.217 0.00 0.00 +0.090 C ATOM 30 C LIG 1 6.792 -2.261 1.233 0.00 0.00 +0.251 C ATOM 31 F LIG 1 5.731 -3.077 1.421 0.00 0.00 -0.206 F ATOM 32 F LIG 1 7.712 -2.603 2.161 0.00 0.00 -0.206 F ATOM 33 C LIG 1 6.462 -0.756 1.156 0.00 0.00 +0.090 C BRANCH 28 34 ATOM 34 C LIG 1 6.926 0.307 -1.200 0.00 0.00 +0.244 C ATOM 35 F LIG 1 6.092 1.363 -0.950 0.00 0.00 -0.236 F BRANCH 34 36 ATOM 36 C LIG 1 8.338 0.693 -0.915 0.00 0.00 +0.168 A ATOM 37 N LIG 1 8.745 1.816 -0.237 0.00 0.00 -0.318 N ATOM 38 C LIG 1 7.930 2.853 0.337 0.00 0.00 +0.151 C ATOM 39 C LIG 1 10.105 1.776 -0.217 0.00 0.00 +0.224 A ATOM 40 N LIG 1 10.521 0.706 -0.850 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 9.414 0.035 -1.304 0.00 0.00 -0.132 NA ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 24 28 ENDBRANCH 2 22 TORSDOF 8