REMARK Name = BDB043730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.423 0.217 -0.558 0.00 0.00 -0.292 N ATOM 2 C LIG 1 0.681 1.163 0.436 0.00 0.00 +0.086 A ATOM 3 C LIG 1 -0.543 1.329 1.067 0.00 0.00 +0.153 A ATOM 4 N LIG 1 -1.514 0.551 0.489 0.00 0.00 -0.226 NA ATOM 5 C LIG 1 -0.932 -0.088 -0.507 0.00 0.00 +0.119 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 2.388 -1.194 -1.041 0.00 0.00 -0.012 A ATOM 7 C LIG 1 1.368 -0.316 -1.465 0.00 0.00 +0.089 A ATOM 8 C LIG 1 1.269 0.075 -2.806 0.00 0.00 +0.166 A ATOM 9 F LIG 1 0.305 0.931 -3.181 0.00 0.00 -0.202 F ATOM 10 C LIG 1 2.191 -0.384 -3.741 0.00 0.00 +0.078 A ATOM 11 CL LIG 1 2.088 0.103 -5.388 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.215 -1.240 -3.342 0.00 0.00 +0.023 A ATOM 13 C LIG 1 3.310 -1.643 -2.005 0.00 0.00 +0.008 A BRANCH 6 14 ATOM 14 C LIG 1 2.503 -1.736 0.370 0.00 0.00 +0.133 C BRANCH 14 18 ATOM 15 C LIG 1 -0.362 -2.976 2.545 0.00 0.00 +0.128 C ATOM 16 N LIG 1 0.778 -2.281 1.995 0.00 0.00 -0.318 N ATOM 17 H LIG 1 1.164 -1.520 2.537 0.00 0.00 +0.148 HD ATOM 18 C LIG 1 1.323 -2.605 0.772 0.00 0.00 +0.217 C ATOM 19 O LIG 1 0.904 -3.510 0.058 0.00 0.00 -0.275 OA ENDBRANCH 14 18 ENDBRANCH 6 14 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 C LIG 1 1.962 1.848 0.630 0.00 0.00 +0.003 A ATOM 21 C LIG 1 2.534 2.596 -0.411 0.00 0.00 +0.033 A ATOM 22 C LIG 1 3.762 3.236 -0.229 0.00 0.00 +0.077 A ATOM 23 CL LIG 1 4.451 4.125 -1.531 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 4.417 3.146 0.996 0.00 0.00 +0.142 A ATOM 25 F LIG 1 5.598 3.750 1.189 0.00 0.00 -0.204 F ATOM 26 C LIG 1 3.855 2.426 2.045 0.00 0.00 +0.040 A ATOM 27 C LIG 1 2.631 1.779 1.863 0.00 0.00 +0.013 A ENDBRANCH 2 20 BRANCH 5 28 ATOM 28 C LIG 1 -1.640 -1.041 -1.442 0.00 0.00 +0.056 C ATOM 29 C LIG 1 -2.403 -2.119 -0.645 0.00 0.00 +0.011 C ATOM 30 C LIG 1 -3.555 -2.705 -1.451 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.594 -1.643 -1.811 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.009 -0.236 -1.934 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -2.560 -0.264 -2.408 0.00 0.00 +0.011 C ENDBRANCH 5 28 BRANCH 3 34 ATOM 34 C LIG 1 -0.864 2.284 2.269 0.00 0.00 +0.270 A ATOM 35 O LIG 1 -2.114 2.392 2.832 0.00 0.00 -0.403 OA ATOM 36 C LIG 1 -1.902 3.296 3.823 0.00 0.00 +0.305 A ATOM 37 N LIG 1 -0.663 3.720 3.881 0.00 0.00 -0.092 NA ATOM 38 N LIG 1 0.014 3.064 2.873 0.00 0.00 -0.104 NA BRANCH 36 39 ATOM 39 N LIG 1 -2.962 3.627 4.567 0.00 0.00 -0.312 N ATOM 40 H LIG 1 -3.870 3.467 4.147 0.00 0.00 +0.147 HD ATOM 41 H LIG 1 -2.893 4.509 5.061 0.00 0.00 +0.147 HD ENDBRANCH 36 39 ENDBRANCH 3 34 TORSDOF 7