REMARK Name = BDB039771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.048 -0.002 0.436 0.00 0.00 +0.298 C ATOM 2 N LIG 1 -1.128 1.223 -0.230 0.00 0.00 -0.179 N ATOM 3 H LIG 1 -0.278 1.704 -0.509 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -2.028 -0.658 0.755 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 4.907 -0.489 0.710 0.00 0.00 +0.033 A ATOM 6 C LIG 1 3.791 0.258 0.283 0.00 0.00 +0.070 A ATOM 7 C LIG 1 2.510 -0.228 0.559 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.253 -1.415 1.223 0.00 0.00 +0.021 A ATOM 9 C LIG 1 0.841 -1.527 1.290 0.00 0.00 +0.063 A ATOM 10 C LIG 1 0.319 -0.409 0.667 0.00 0.00 +0.192 A ATOM 11 C LIG 1 3.344 -2.183 1.643 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.343 0.386 0.216 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 4.644 -1.708 1.373 0.00 0.00 +0.024 A BRANCH 5 15 ATOM 14 C LIG 1 6.445 1.310 -0.002 0.00 0.00 +0.129 C ATOM 15 N LIG 1 6.219 -0.063 0.448 0.00 0.00 -0.336 N ATOM 16 C LIG 1 7.324 -0.671 1.190 0.00 0.00 +0.129 C ENDBRANCH 5 15 ENDBRANCH 1 10 BRANCH 2 17 ATOM 17 S LIG 1 -2.539 2.011 -0.585 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -3.268 2.156 0.656 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -2.150 3.167 -1.365 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 -3.364 0.899 -1.690 0.00 0.00 +0.150 A ATOM 21 C LIG 1 -4.684 0.496 -1.488 0.00 0.00 +0.147 A ATOM 22 C LIG 1 -5.286 -0.383 -2.395 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -4.564 -0.877 -3.482 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -3.243 -0.479 -3.682 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.643 0.413 -2.793 0.00 0.00 +0.032 A BRANCH 21 26 ATOM 26 O LIG 1 -5.452 1.015 -0.485 0.00 0.00 -0.484 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.627 0.065 0.581 0.00 0.00 +0.301 C BRANCH 27 28 ATOM 28 C LIG 1 -6.124 0.785 1.824 0.00 0.00 +0.378 C ATOM 29 F LIG 1 -7.454 1.047 1.696 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -6.006 -0.034 2.903 0.00 0.00 -0.206 F ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 20 ENDBRANCH 2 17 TORSDOF 7