REMARK Name = BDB034940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.778 0.977 0.849 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.566 1.186 2.239 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.764 1.393 2.698 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.975 1.634 4.076 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.076 1.650 4.991 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.370 1.429 4.551 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.835 1.365 1.766 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.588 1.172 0.402 0.00 0.00 +0.027 A ATOM 9 C LIG 1 1.611 1.202 3.196 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.290 0.984 -0.051 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.064 0.734 0.256 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.670 -0.845 0.402 0.00 0.00 +0.075 S ATOM 13 O LIG 1 1.581 -1.795 0.310 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 3.598 -0.871 1.514 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 3.624 -1.020 -1.091 0.00 0.00 +0.112 A ATOM 16 C LIG 1 5.019 -0.947 -1.036 0.00 0.00 +0.074 A ATOM 17 C LIG 1 5.700 -1.096 -2.224 0.00 0.00 +0.126 A ATOM 18 O LIG 1 7.064 -1.029 -2.344 0.00 0.00 -0.491 OA ATOM 19 C LIG 1 7.314 -1.528 -3.679 0.00 0.00 +0.234 C ATOM 20 C LIG 1 6.047 -1.361 -4.521 0.00 0.00 +0.080 C ATOM 21 C LIG 1 5.048 -1.311 -3.430 0.00 0.00 -0.002 A ATOM 22 C LIG 1 3.667 -1.389 -3.494 0.00 0.00 +0.009 A ATOM 23 C LIG 1 2.947 -1.252 -2.305 0.00 0.00 +0.029 A ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 3.030 1.855 0.225 0.00 0.00 +0.251 C BRANCH 24 26 ATOM 25 O LIG 1 2.558 2.091 -2.174 0.00 0.00 -0.249 OA ATOM 26 C LIG 1 3.263 2.305 -1.201 0.00 0.00 +0.324 C BRANCH 26 27 ATOM 27 O LIG 1 4.385 3.046 -1.329 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 4.426 3.260 -2.285 0.00 0.00 +0.295 HD ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 -3.205 1.459 2.218 0.00 0.00 -0.192 N BRANCH 29 30 ATOM 30 S LIG 1 -3.955 -0.000 2.715 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -3.106 -0.681 3.669 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -5.337 0.287 3.042 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -3.972 -0.993 1.234 0.00 0.00 +0.112 A ATOM 34 C LIG 1 -5.061 -0.911 0.362 0.00 0.00 +0.074 A ATOM 35 C LIG 1 -5.022 -1.701 -0.767 0.00 0.00 +0.126 A ATOM 36 O LIG 1 -6.005 -1.727 -1.722 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -5.411 -2.477 -2.808 0.00 0.00 +0.234 C ATOM 38 C LIG 1 -4.263 -3.329 -2.264 0.00 0.00 +0.080 C ATOM 39 C LIG 1 -3.971 -2.569 -1.028 0.00 0.00 -0.002 A ATOM 40 C LIG 1 -2.905 -2.685 -0.154 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -2.908 -1.888 0.993 0.00 0.00 +0.029 A ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 42 ATOM 42 C LIG 1 -4.078 2.451 1.543 0.00 0.00 +0.251 C BRANCH 42 43 ATOM 43 C LIG 1 -5.107 3.074 2.458 0.00 0.00 +0.324 C ATOM 44 O LIG 1 -6.193 3.509 2.103 0.00 0.00 -0.249 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.707 3.205 3.740 0.00 0.00 -0.479 OA ATOM 46 H LIG 1 -5.497 3.551 4.206 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 29 42 ENDBRANCH 7 29 TORSDOF 12