REMARK Name = BDB041505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.743 1.076 1.999 0.00 0.00 +0.096 S ATOM 2 O LIG 1 -1.753 0.696 3.398 0.00 0.00 -0.148 OA ATOM 3 O LIG 1 -2.260 2.346 1.533 0.00 0.00 -0.148 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -2.098 -1.528 1.104 0.00 0.00 +0.165 A ATOM 5 C LIG 1 -2.598 -0.236 1.112 0.00 0.00 +0.239 A ATOM 6 N LIG 1 -3.740 0.151 0.473 0.00 0.00 -0.228 NA ATOM 7 C LIG 1 -4.435 -0.781 -0.214 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -3.985 -2.107 -0.274 0.00 0.00 +0.028 A ATOM 9 C LIG 1 -2.807 -2.478 0.381 0.00 0.00 +0.051 A BRANCH 7 10 ATOM 10 C LIG 1 -5.714 -0.343 -0.931 0.00 0.00 +0.102 C ATOM 11 C LIG 1 -6.913 -1.141 -0.381 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -5.573 -0.605 -2.446 0.00 0.00 +0.026 C BRANCH 10 13 ATOM 13 C LIG 1 -6.011 1.157 -0.737 0.00 0.00 +0.400 C ATOM 14 F LIG 1 -6.207 1.488 0.558 0.00 0.00 -0.170 F ATOM 15 F LIG 1 -5.044 1.951 -1.248 0.00 0.00 -0.170 F ATOM 16 F LIG 1 -7.158 1.489 -1.393 0.00 0.00 -0.170 F ENDBRANCH 10 13 ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 -1.114 -2.593 2.892 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -0.906 -1.857 1.679 0.00 0.00 -0.492 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.176 0.932 1.428 0.00 0.00 -0.179 N ATOM 20 H LIG 1 -0.046 0.245 0.693 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.864 1.796 1.816 0.00 0.00 +0.282 C ATOM 22 O LIG 1 0.710 2.757 2.551 0.00 0.00 -0.267 OA BRANCH 21 23 ATOM 23 C LIG 1 2.211 1.436 1.266 0.00 0.00 +0.131 A ATOM 24 N LIG 1 3.036 2.474 0.986 0.00 0.00 -0.208 NA ATOM 25 C LIG 1 4.243 2.188 0.458 0.00 0.00 +0.220 A ATOM 26 C LIG 1 4.678 0.896 0.163 0.00 0.00 +0.035 A ATOM 27 C LIG 1 3.816 -0.156 0.501 0.00 0.00 +0.013 A ATOM 28 C LIG 1 2.564 0.111 1.048 0.00 0.00 +0.033 A BRANCH 25 29 ATOM 29 O LIG 1 5.112 3.227 0.186 0.00 0.00 -0.479 OA ATOM 30 C LIG 1 4.627 4.499 0.612 0.00 0.00 +0.279 C ENDBRANCH 25 29 BRANCH 26 31 ATOM 31 C LIG 1 6.052 0.659 -0.417 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 6.078 -0.445 -1.372 0.00 0.00 -0.267 N ATOM 33 N LIG 1 6.554 -1.653 -0.997 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 6.440 -2.395 -2.099 0.00 0.00 +0.134 A ATOM 35 C LIG 1 5.879 -1.679 -3.171 0.00 0.00 +0.041 A ATOM 36 C LIG 1 5.655 -0.418 -2.670 0.00 0.00 +0.108 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 9