REMARK Name = BDB060194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.885 0.308 -0.529 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.964 -0.629 -0.083 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.225 -1.884 0.681 0.00 0.00 +0.058 C ATOM 4 C LIG 1 0.202 -2.266 1.089 0.00 0.00 +0.111 C ATOM 5 N LIG 1 1.128 -1.597 0.157 0.00 0.00 -0.314 N ATOM 6 C LIG 1 0.403 -0.539 -0.384 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.835 0.502 -1.186 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.081 1.457 -1.649 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.437 1.363 -1.321 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -3.260 0.158 -0.184 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 -3.849 0.972 1.171 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -5.184 0.444 1.405 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -2.859 0.942 2.224 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 -4.278 5.319 -0.179 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -3.108 4.892 0.450 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -2.978 3.560 0.860 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.017 2.655 0.627 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -5.205 3.081 0.032 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -5.324 4.412 -0.376 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 -3.487 7.540 -0.496 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -4.529 6.581 -0.638 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -4.202 -0.236 -1.253 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 -4.598 -1.694 -1.062 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -5.196 -2.006 0.172 0.00 0.00 -0.184 N ATOM 25 H LIG 1 -5.381 -1.271 0.863 0.00 0.00 +0.177 HD ATOM 26 O LIG 1 -4.441 -2.527 -1.946 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -5.368 -3.538 0.778 0.00 0.00 +0.074 S ATOM 28 O LIG 1 -5.887 -3.381 2.121 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -4.152 -4.285 0.543 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.674 -4.216 -0.218 0.00 0.00 +0.109 A ATOM 31 C LIG 1 -6.360 -4.986 -1.344 0.00 0.00 +0.031 A ATOM 32 C LIG 1 -7.389 -5.540 -2.106 0.00 0.00 +0.040 A ATOM 33 C LIG 1 -8.712 -5.329 -1.731 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -9.698 -5.858 -2.466 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -9.029 -4.577 -0.603 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -8.007 -4.018 0.164 0.00 0.00 +0.031 A ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 37 ATOM 37 C LIG 1 2.573 -1.636 0.447 0.00 0.00 +0.192 C BRANCH 37 38 ATOM 38 C LIG 1 3.034 -0.542 1.409 0.00 0.00 -0.015 A ATOM 39 C LIG 1 2.952 -0.759 2.802 0.00 0.00 +0.051 A ATOM 40 C LIG 1 3.372 0.214 3.712 0.00 0.00 +0.120 A ATOM 41 C LIG 1 3.888 1.418 3.234 0.00 0.00 +0.045 A ATOM 42 C LIG 1 3.971 1.658 1.863 0.00 0.00 +0.004 A ATOM 43 C LIG 1 3.550 0.683 0.957 0.00 0.00 +0.006 A BRANCH 40 44 ATOM 44 O LIG 1 3.335 0.112 5.073 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 2.679 -1.025 5.617 0.00 0.00 +0.277 C ENDBRANCH 40 44 ENDBRANCH 37 38 BRANCH 37 46 ATOM 46 C LIG 1 3.487 -1.792 -0.802 0.00 0.00 +0.257 C ATOM 47 N LIG 1 4.734 -2.393 -0.526 0.00 0.00 -0.184 N ATOM 48 H LIG 1 5.042 -2.545 0.429 0.00 0.00 +0.177 HD ATOM 49 O LIG 1 3.204 -1.407 -1.930 0.00 0.00 -0.272 OA BRANCH 47 50 ATOM 50 S LIG 1 5.970 -2.553 -1.622 0.00 0.00 +0.078 S ATOM 51 O LIG 1 5.479 -3.311 -2.751 0.00 0.00 -0.150 OA ATOM 52 O LIG 1 7.116 -3.028 -0.874 0.00 0.00 -0.150 OA BRANCH 50 53 ATOM 53 C LIG 1 6.307 -0.890 -2.135 0.00 0.00 +0.150 A ATOM 54 C LIG 1 6.704 0.073 -1.198 0.00 0.00 +0.147 A ATOM 55 C LIG 1 6.966 1.375 -1.643 0.00 0.00 +0.051 A ATOM 56 C LIG 1 6.865 1.709 -3.004 0.00 0.00 -0.047 A ATOM 57 C LIG 1 7.127 3.115 -3.460 0.00 0.00 +0.044 C ATOM 58 C LIG 1 6.459 0.734 -3.921 0.00 0.00 +0.005 A ATOM 59 C LIG 1 6.186 -0.564 -3.491 0.00 0.00 +0.033 A BRANCH 54 60 ATOM 60 O LIG 1 6.752 -0.298 0.118 0.00 0.00 -0.493 OA ATOM 61 C LIG 1 7.624 0.452 0.963 0.00 0.00 +0.277 C ENDBRANCH 54 60 ENDBRANCH 50 53 ENDBRANCH 47 50 ENDBRANCH 37 46 ENDBRANCH 5 37 TORSDOF 15