REMARK Name = BDB062051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 -0.105 -0.649 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.493 1.225 -0.929 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.760 1.546 -1.456 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.694 0.515 -1.684 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.365 -0.813 -1.384 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.112 -1.119 -0.856 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.176 2.814 -1.772 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.231 3.885 -1.756 0.00 0.00 +0.264 C BRANCH 8 9 ATOM 9 C LIG 1 0.014 4.447 -0.372 0.00 0.00 -0.010 A ATOM 10 C LIG 1 1.297 4.887 -0.007 0.00 0.00 +0.010 A ATOM 11 C LIG 1 1.527 5.417 1.264 0.00 0.00 +0.039 A ATOM 12 C LIG 1 0.474 5.518 2.166 0.00 0.00 +0.123 A ATOM 13 F LIG 1 0.699 6.024 3.386 0.00 0.00 -0.205 F ATOM 14 C LIG 1 -0.805 5.103 1.821 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -1.037 4.573 0.551 0.00 0.00 +0.010 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 16 ATOM 16 N LIG 1 2.066 -0.463 -0.027 0.00 0.00 -0.192 N BRANCH 16 17 ATOM 17 S LIG 1 3.463 -0.032 -0.908 0.00 0.00 +0.075 S ATOM 18 O LIG 1 3.777 1.348 -0.591 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.310 -0.461 -2.282 0.00 0.00 -0.150 OA BRANCH 17 23 ATOM 20 C LIG 1 6.669 -2.693 0.971 0.00 0.00 +0.120 A ATOM 21 C LIG 1 6.713 -1.309 1.161 0.00 0.00 +0.047 A ATOM 22 C LIG 1 5.739 -0.488 0.584 0.00 0.00 +0.032 A ATOM 23 C LIG 1 4.718 -1.058 -0.180 0.00 0.00 +0.109 A ATOM 24 C LIG 1 4.671 -2.437 -0.389 0.00 0.00 +0.032 A ATOM 25 C LIG 1 5.646 -3.248 0.195 0.00 0.00 +0.047 A BRANCH 20 27 ATOM 26 C LIG 1 8.658 -3.087 2.213 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.551 -3.602 1.484 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 17 23 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 2.121 -0.217 1.443 0.00 0.00 +0.251 C BRANCH 28 29 ATOM 29 C LIG 1 2.408 -1.516 2.164 0.00 0.00 +0.324 C ATOM 30 O LIG 1 2.110 -2.643 1.803 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 O LIG 1 3.042 -1.327 3.341 0.00 0.00 -0.479 OA ATOM 32 H LIG 1 3.177 -2.235 3.687 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 1 16 BRANCH 4 33 ATOM 33 N LIG 1 -3.007 0.844 -2.177 0.00 0.00 -0.189 N BRANCH 33 34 ATOM 34 S LIG 1 -4.184 1.254 -1.014 0.00 0.00 +0.075 S ATOM 35 O LIG 1 -3.596 2.065 0.032 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -5.385 1.694 -1.696 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.584 -0.320 -0.266 0.00 0.00 +0.109 A ATOM 38 C LIG 1 -3.913 -0.727 0.889 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -4.244 -1.949 1.478 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -5.252 -2.754 0.936 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -5.938 -2.324 -0.202 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -5.612 -1.102 -0.801 0.00 0.00 +0.032 A BRANCH 40 43 ATOM 43 O LIG 1 -5.469 -3.923 1.611 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -6.513 -4.761 1.132 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -3.458 0.152 -3.401 0.00 0.00 +0.251 C BRANCH 45 46 ATOM 46 C LIG 1 -4.389 0.994 -4.242 0.00 0.00 +0.324 C ATOM 47 O LIG 1 -4.170 2.107 -4.692 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 -5.562 0.374 -4.498 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -6.083 1.072 -4.951 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 4 33 TORSDOF 17