REMARK Name = BDB056649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.062 -0.162 0.402 0.00 0.00 -0.290 N ATOM 2 C LIG 1 1.129 0.174 -0.419 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.087 -1.054 -0.577 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.370 -1.818 0.730 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.421 -1.500 1.900 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.978 -0.295 2.693 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.019 -1.154 1.384 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.985 -1.667 1.877 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.801 0.720 -1.814 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.155 -0.069 -2.783 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.084 0.428 -4.067 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.327 1.715 -4.399 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.033 2.326 -5.979 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.977 2.510 -3.459 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.217 2.014 -2.175 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.403 -0.718 -1.277 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.291 0.236 -0.753 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.479 0.535 -1.421 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.549 1.713 -0.766 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.804 -0.108 -2.612 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.934 -1.061 -3.139 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.743 -1.365 -2.476 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.292 0.702 0.462 0.00 0.00 +0.077 C BRANCH 23 25 ATOM 24 C LIG 1 -1.833 3.023 1.441 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -0.964 2.214 0.484 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -2.318 0.288 -0.615 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 -3.782 0.720 -0.426 0.00 0.00 +0.036 C BRANCH 27 28 ATOM 28 C LIG 1 -4.552 0.128 0.773 0.00 0.00 +0.061 C ATOM 29 C LIG 1 -4.482 -1.401 0.817 0.00 0.00 +0.041 C ATOM 30 C LIG 1 -6.018 0.573 0.705 0.00 0.00 +0.041 C BRANCH 28 31 ATOM 31 O LIG 1 -4.017 0.666 1.980 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 -4.293 0.091 2.716 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 1.367 -2.759 2.812 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 0.423 -2.752 3.991 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -0.250 -3.703 4.361 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.453 -1.628 4.723 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.216 -1.798 5.420 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11