REMARK Name = BDB023244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.254 -1.909 1.405 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.674 -2.626 1.821 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.744 -0.884 0.601 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.436 0.042 0.206 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.675 -1.016 0.331 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.291 0.014 -0.337 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.604 -0.306 -0.478 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.859 -1.542 0.093 0.00 0.00 +0.056 A ATOM 9 C LIG 1 4.172 -2.022 0.041 0.00 0.00 +0.136 A ATOM 10 C LIG 1 5.170 -1.261 -0.577 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.883 -0.017 -1.160 0.00 0.00 +0.036 A ATOM 12 F LIG 1 4.485 -3.208 0.583 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.569 0.483 -1.103 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.616 -1.997 0.609 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.905 0.744 -1.769 0.00 0.00 -0.330 N ATOM 16 C LIG 1 5.751 1.731 -2.801 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.264 1.625 -3.010 0.00 0.00 +0.038 C ATOM 18 C LIG 1 7.142 0.264 -2.318 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.861 -2.064 1.805 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -2.887 -3.136 2.782 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.592 -2.172 0.565 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.313 0.241 2.354 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -3.225 -0.568 2.678 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -2.375 -0.208 3.737 0.00 0.00 +0.032 A ATOM 25 C LIG 1 -2.610 0.963 4.459 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.700 1.768 4.138 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -4.556 1.402 3.098 0.00 0.00 +0.047 A BRANCH 22 28 ATOM 28 O LIG 1 -5.229 -0.115 1.405 0.00 0.00 -0.490 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.056 0.651 0.204 0.00 0.00 +0.229 C BRANCH 29 31 ATOM 30 C LIG 1 -5.921 0.865 -2.153 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -6.048 0.130 -0.831 0.00 0.00 +0.038 C ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 7