REMARK Name = BDB055730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.799 1.908 0.747 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -1.477 1.258 1.143 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.040 2.179 -0.586 0.00 0.00 +0.228 C ATOM 4 O LIG 1 -0.185 2.593 -1.363 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 0.602 2.250 2.712 0.00 0.00 +0.038 C ATOM 6 C LIG 1 0.567 1.812 1.253 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 C LIG 1 1.039 0.343 1.135 0.00 0.00 +0.236 C ATOM 8 N LIG 1 2.402 0.075 1.060 0.00 0.00 -0.296 N ATOM 9 C LIG 1 3.469 1.049 1.294 0.00 0.00 +0.113 C ATOM 10 C LIG 1 4.608 0.883 0.285 0.00 0.00 +0.054 C ATOM 11 C LIG 1 5.024 -0.559 0.157 0.00 0.00 -0.041 C ATOM 12 C LIG 1 4.181 -1.541 0.528 0.00 0.00 -0.004 C ATOM 13 C LIG 1 2.797 -1.330 1.069 0.00 0.00 +0.135 C ATOM 14 O LIG 1 0.206 -0.573 1.152 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 6.360 -0.854 -0.400 0.00 0.00 -0.022 A ATOM 16 C LIG 1 7.197 -1.809 0.201 0.00 0.00 +0.011 A ATOM 17 C LIG 1 8.467 -2.073 -0.319 0.00 0.00 +0.039 A ATOM 18 C LIG 1 8.906 -1.381 -1.439 0.00 0.00 +0.123 A ATOM 19 F LIG 1 10.123 -1.633 -1.937 0.00 0.00 -0.205 F ATOM 20 C LIG 1 8.101 -0.428 -2.049 0.00 0.00 +0.039 A ATOM 21 C LIG 1 6.831 -0.163 -1.528 0.00 0.00 +0.011 A ENDBRANCH 11 15 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 22 ATOM 22 C LIG 1 -2.507 1.990 -0.997 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 N LIG 1 -3.109 0.833 -0.306 0.00 0.00 -0.285 NA ATOM 24 C LIG 1 -4.588 0.871 -0.246 0.00 0.00 +0.105 C ATOM 25 C LIG 1 -5.367 1.484 -1.436 0.00 0.00 +0.128 C ATOM 26 N LIG 1 -6.785 1.575 -1.122 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -7.371 2.270 -1.569 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -7.465 0.570 -0.473 0.00 0.00 +0.244 C ATOM 29 C LIG 1 -6.648 -0.571 0.028 0.00 0.00 +0.042 A ATOM 30 C LIG 1 -7.284 -1.760 0.397 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -6.521 -2.873 0.750 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.128 -2.812 0.697 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.485 -1.626 0.320 0.00 0.00 -0.041 A ATOM 34 C LIG 1 -2.989 -1.569 0.169 0.00 0.00 +0.051 C ATOM 35 O LIG 1 -8.682 0.604 -0.349 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -5.244 -0.476 0.048 0.00 0.00 -0.013 A ATOM 37 C LIG 1 -2.598 -0.451 -0.808 0.00 0.00 +0.090 C ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 5