REMARK Name = BDB046038 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.580 -0.417 -0.910 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -2.010 -0.672 0.209 0.00 0.00 +0.215 C ATOM 3 N LIG 1 -1.325 -1.439 1.127 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.587 -1.324 2.102 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.070 -1.791 0.908 0.00 0.00 +0.184 C BRANCH 5 6 ATOM 6 C LIG 1 0.943 -0.847 1.727 0.00 0.00 +0.180 C ATOM 7 O LIG 1 0.506 -0.266 2.723 0.00 0.00 -0.290 OA BRANCH 6 8 ATOM 8 C LIG 1 2.373 -0.668 1.340 0.00 0.00 +0.019 A ATOM 9 C LIG 1 3.026 -1.545 0.463 0.00 0.00 +0.015 A ATOM 10 C LIG 1 4.370 -1.341 0.140 0.00 0.00 +0.047 A ATOM 11 C LIG 1 5.051 -0.252 0.685 0.00 0.00 +0.132 A ATOM 12 C LIG 1 4.424 0.612 1.578 0.00 0.00 +0.047 A ATOM 13 C LIG 1 3.083 0.405 1.902 0.00 0.00 +0.015 A BRANCH 11 14 ATOM 14 O LIG 1 6.410 -0.041 0.427 0.00 0.00 -0.422 OA BRANCH 14 15 ATOM 15 C LIG 1 6.742 0.193 -0.896 0.00 0.00 +0.344 C ATOM 16 O LIG 1 5.978 0.237 -1.849 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 C LIG 1 8.212 0.396 -1.020 0.00 0.00 +0.059 A ATOM 18 C LIG 1 8.732 0.685 -2.290 0.00 0.00 +0.015 A ATOM 19 C LIG 1 10.103 0.884 -2.464 0.00 0.00 +0.001 A ATOM 20 C LIG 1 10.963 0.795 -1.371 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.456 0.508 -0.104 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.085 0.308 0.074 0.00 0.00 +0.015 A ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 -3.366 -0.224 0.704 0.00 0.00 +0.117 C BRANCH 23 24 ATOM 24 C LIG 1 -4.031 0.721 -0.294 0.00 0.00 +0.136 C BRANCH 24 25 ATOM 25 N LIG 1 -5.403 1.071 0.112 0.00 0.00 -0.297 N ATOM 26 C LIG 1 -5.512 2.121 1.022 0.00 0.00 +0.330 A ATOM 27 O LIG 1 -4.557 2.756 1.465 0.00 0.00 -0.246 OA ATOM 28 N LIG 1 -6.771 2.427 1.435 0.00 0.00 -0.275 N ATOM 29 H LIG 1 -6.857 3.187 2.091 0.00 0.00 +0.173 HD ATOM 30 C LIG 1 -7.899 1.735 1.134 0.00 0.00 +0.258 A ATOM 31 O LIG 1 -8.989 2.049 1.601 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -7.741 0.582 0.212 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -9.022 -0.167 -0.028 0.00 0.00 +0.111 C ATOM 34 S LIG 1 -8.768 -1.842 -0.670 0.00 0.00 -0.155 S ATOM 35 C LIG 1 -7.556 -1.410 -1.933 0.00 0.00 +0.075 C ATOM 36 C LIG 1 -6.304 -0.807 -1.300 0.00 0.00 +0.064 C ATOM 37 C LIG 1 -6.517 0.316 -0.292 0.00 0.00 +0.033 A ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9