REMARK Name = BDB047753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.750 0.352 2.479 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.436 0.461 1.736 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.371 0.435 0.339 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.829 0.292 -0.344 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -2.015 0.164 0.387 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -3.190 0.010 -0.380 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.163 0.012 -1.725 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.971 0.150 -2.307 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.798 0.281 -1.679 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.964 0.204 1.805 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.803 0.411 4.626 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -0.618 0.391 3.843 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -4.425 -0.166 0.294 0.00 0.00 -0.278 N ATOM 14 H LIG 1 -4.357 -0.953 0.929 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.650 -0.100 -0.282 0.00 0.00 +0.164 A ATOM 16 S LIG 1 -6.136 1.099 -1.429 0.00 0.00 -0.057 S ATOM 17 C LIG 1 -7.709 0.428 -1.479 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -8.756 0.997 -2.364 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -7.778 -0.634 -0.605 0.00 0.00 +0.124 A ATOM 20 N LIG 1 -6.616 -0.916 0.086 0.00 0.00 -0.233 NA ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 21 ATOM 21 O LIG 1 1.589 0.591 2.465 0.00 0.00 -0.488 OA BRANCH 21 22 ATOM 22 C LIG 1 2.849 0.689 1.797 0.00 0.00 +0.230 C BRANCH 22 23 ATOM 23 C LIG 1 3.406 -0.702 1.498 0.00 0.00 +0.056 C BRANCH 23 24 ATOM 24 C LIG 1 4.825 -0.658 0.923 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 N LIG 1 4.920 0.042 -0.366 0.00 0.00 -0.298 NA ATOM 26 C LIG 1 4.196 -0.678 -1.442 0.00 0.00 +0.112 C ATOM 27 C LIG 1 4.752 -0.350 -2.836 0.00 0.00 +0.175 C ATOM 28 O LIG 1 6.112 -0.776 -3.000 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 6.857 -0.757 -1.776 0.00 0.00 +0.175 C ATOM 30 C LIG 1 6.329 0.270 -0.762 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 8