REMARK Name = BDB037555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.629 2.141 1.363 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.429 1.884 0.680 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.178 0.748 -0.066 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.231 0.706 -0.236 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.795 1.814 0.278 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.228 -0.253 -0.373 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.242 -0.268 0.785 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.746 2.627 0.590 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.623 1.137 1.322 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.761 1.318 1.777 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.026 -0.360 -0.880 0.00 0.00 +0.268 C ATOM 12 N LIG 1 3.287 -0.715 -0.355 0.00 0.00 -0.278 N ATOM 13 C LIG 1 3.862 -0.126 0.881 0.00 0.00 +0.193 C ATOM 14 C LIG 1 5.195 -0.815 1.308 0.00 0.00 +0.122 C ATOM 15 N LIG 1 6.148 -1.033 0.202 0.00 0.00 -0.291 NA ATOM 16 C LIG 1 5.492 -1.862 -0.825 0.00 0.00 +0.104 C ATOM 17 C LIG 1 4.247 -1.157 -1.373 0.00 0.00 +0.125 C ATOM 18 O LIG 1 1.588 -0.921 -1.885 0.00 0.00 -0.268 OA BRANCH 15 19 ATOM 19 C LIG 1 7.425 -1.565 0.752 0.00 0.00 +0.108 C ATOM 20 C LIG 1 7.496 -3.091 0.933 0.00 0.00 +0.181 C ATOM 21 O LIG 1 8.213 -3.240 -0.323 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 8.471 -1.807 -0.349 0.00 0.00 +0.181 C ENDBRANCH 15 19 BRANCH 13 23 ATOM 23 C LIG 1 2.961 -0.245 2.055 0.00 0.00 +0.086 C ATOM 24 N LIG 1 2.271 -0.354 2.983 0.00 0.00 -0.195 NA ENDBRANCH 13 23 ENDBRANCH 4 11 BRANCH 6 25 ATOM 25 C LIG 1 -1.782 0.116 -1.749 0.00 0.00 -0.037 A ATOM 26 C LIG 1 -1.467 -0.714 -2.844 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -1.964 -0.448 -4.119 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -2.787 0.652 -4.316 0.00 0.00 +0.123 A ATOM 29 F LIG 1 -3.271 0.907 -5.537 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -3.114 1.491 -3.261 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -2.615 1.228 -1.983 0.00 0.00 +0.007 A ENDBRANCH 6 25 BRANCH 8 32 ATOM 32 C LIG 1 0.967 4.029 0.619 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -0.026 4.916 0.187 0.00 0.00 +0.028 A ATOM 34 C LIG 1 0.217 6.292 0.191 0.00 0.00 +0.002 A ATOM 35 C LIG 1 1.460 6.784 0.595 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.465 5.901 0.991 0.00 0.00 +0.002 A ATOM 37 C LIG 1 2.227 4.524 0.991 0.00 0.00 +0.028 A ENDBRANCH 8 32 BRANCH 7 38 ATOM 38 N LIG 1 -3.463 -1.013 0.469 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.336 -0.513 0.554 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.456 -2.390 0.383 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.458 -3.085 0.561 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.766 -3.013 0.086 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -5.121 -4.186 0.766 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -6.355 -4.801 0.504 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -7.217 -4.224 -0.454 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -6.851 -3.066 -1.146 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.627 -2.456 -0.877 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -6.780 -6.030 1.268 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -5.750 -6.678 1.873 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.395 -6.960 0.483 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.665 -5.733 2.259 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 7 38 BRANCH 1 53 ATOM 52 C LIG 1 -2.942 4.209 1.933 0.00 0.00 +0.025 C ATOM 53 C LIG 1 -1.843 3.228 2.323 0.00 0.00 +0.112 C ENDBRANCH 1 53 TORSDOF 9