REMARK Name = BDB019526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.066 2.175 -1.178 0.00 0.00 -0.132 N ATOM 2 C LIG 1 -1.188 1.252 -0.625 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.987 0.407 0.157 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -1.359 -0.674 0.815 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.030 -0.854 0.730 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.827 0.001 -0.037 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -3.302 0.960 0.087 0.00 0.00 +0.138 A ATOM 8 C LIG 1 0.207 1.060 -0.728 0.00 0.00 +0.038 A ATOM 9 N LIG 1 -3.328 2.056 -0.687 0.00 0.00 -0.148 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 2.281 -0.203 -0.127 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.839 -1.432 -0.465 0.00 0.00 +0.121 A ATOM 12 N LIG 1 4.168 -1.684 -0.561 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 5.040 -0.686 -0.307 0.00 0.00 +0.121 A ATOM 14 C LIG 1 4.566 0.585 0.019 0.00 0.00 +0.044 A ATOM 15 C LIG 1 3.192 0.825 0.114 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 6.402 -0.934 -0.424 0.00 0.00 -0.313 N ATOM 17 C LIG 1 6.775 -2.271 -0.917 0.00 0.00 +0.122 C ATOM 18 C LIG 1 8.301 -2.326 -1.156 0.00 0.00 +0.103 C ATOM 19 N LIG 1 9.117 -2.096 0.060 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 10.374 -1.438 -0.282 0.00 0.00 +0.105 C ATOM 21 C LIG 1 8.361 -1.347 1.083 0.00 0.00 +0.103 C ATOM 22 C LIG 1 7.324 -0.328 0.552 0.00 0.00 +0.122 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.117 -1.627 1.641 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -3.101 -2.316 0.978 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -3.090 -2.324 -0.039 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.836 -1.762 2.823 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.772 -3.442 1.595 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 C LIG 1 -5.169 -3.533 1.062 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.273 -4.060 -0.339 0.00 0.00 +0.254 A ATOM 30 O LIG 1 -4.274 -4.314 -1.007 0.00 0.00 -0.268 OA ATOM 31 N LIG 1 -6.536 -4.226 -0.843 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -6.584 -4.577 -1.791 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -7.689 -3.911 -0.167 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -8.984 -4.135 -0.884 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -7.600 -3.417 1.077 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -6.308 -3.220 1.720 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -6.380 -2.647 3.108 0.00 0.00 +0.044 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 38 ATOM 38 S LIG 1 -1.556 3.521 -2.160 0.00 0.00 +0.076 S ATOM 39 O LIG 1 -2.739 3.936 -2.892 0.00 0.00 -0.151 OA ATOM 40 O LIG 1 -0.370 3.069 -2.867 0.00 0.00 -0.151 OA BRANCH 38 41 ATOM 41 C LIG 1 -1.064 4.938 -1.136 0.00 0.00 +0.114 C ATOM 42 C LIG 1 -0.747 4.676 0.315 0.00 0.00 +0.034 C ATOM 43 C LIG 1 -2.066 5.305 -0.065 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 44 C LIG 1 -0.355 5.962 -1.972 0.00 0.00 +0.058 C BRANCH 44 46 ATOM 45 C LIG 1 1.354 7.579 -1.073 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.078 7.232 -1.283 0.00 0.00 -0.032 C ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 1 38 BRANCH 7 47 ATOM 47 C LIG 1 -4.552 0.479 0.774 0.00 0.00 +0.392 C ATOM 48 F LIG 1 -5.433 1.494 1.007 0.00 0.00 -0.202 F ATOM 49 F LIG 1 -5.211 -0.424 -0.002 0.00 0.00 -0.202 F ENDBRANCH 7 47 TORSDOF 10