REMARK Name = BDB052093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.403 0.262 0.928 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.573 -0.938 0.247 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.033 -1.675 0.015 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.729 -0.341 0.781 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.086 0.597 1.215 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.496 2.989 2.066 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.658 1.618 2.278 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.655 0.714 1.915 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.475 1.171 1.320 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.309 2.548 1.124 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.314 3.453 1.490 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.428 5.164 2.286 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.553 3.759 2.467 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.766 -1.590 -0.300 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.578 -0.915 -1.221 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.725 -1.523 -1.740 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.088 -2.818 -1.344 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.270 -3.497 -0.428 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.123 -2.888 0.090 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.313 -3.486 -1.919 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.921 -4.331 -1.040 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.274 -2.602 -2.309 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.025 -4.234 -3.019 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.220 -0.311 0.945 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.787 -0.118 -0.352 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 4.151 -0.123 -0.436 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.654 -0.077 -1.737 0.00 0.00 +0.046 A ATOM 28 C LIG 1 6.031 -0.080 -1.972 0.00 0.00 +0.008 A ATOM 29 C LIG 1 6.931 -0.119 -0.901 0.00 0.00 -0.037 A ATOM 30 C LIG 1 6.422 -0.162 0.404 0.00 0.00 +0.008 A ATOM 31 C LIG 1 5.042 -0.164 0.636 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 8.420 -0.117 -1.144 0.00 0.00 +0.155 C BRANCH 32 33 ATOM 33 C LIG 1 9.102 -1.450 -0.909 0.00 0.00 +0.309 C ATOM 34 O LIG 1 8.575 -2.469 -0.491 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 10.427 -1.407 -1.205 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 10.738 -0.541 -1.530 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10