REMARK Name = BDB023311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.067 2.204 1.297 0.00 0.00 +0.078 S ATOM 2 O LIG 1 1.509 3.137 0.276 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 0.971 2.619 2.675 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 1.803 -0.428 1.757 0.00 0.00 +0.147 A ATOM 5 C LIG 1 2.148 0.804 1.216 0.00 0.00 +0.152 A ATOM 6 C LIG 1 3.396 0.967 0.588 0.00 0.00 +0.055 A ATOM 7 C LIG 1 4.308 -0.094 0.458 0.00 0.00 +0.032 A ATOM 8 C LIG 1 3.926 -1.326 1.006 0.00 0.00 +0.027 A ATOM 9 C LIG 1 2.687 -1.498 1.636 0.00 0.00 +0.049 A BRANCH 7 10 ATOM 10 N LIG 1 5.546 0.124 -0.162 0.00 0.00 -0.327 N ATOM 11 C LIG 1 6.606 -0.891 0.008 0.00 0.00 +0.120 C ATOM 12 C LIG 1 7.964 -0.373 -0.524 0.00 0.00 +0.103 C ATOM 13 N LIG 1 7.949 0.135 -1.913 0.00 0.00 -0.302 NA ATOM 14 C LIG 1 7.810 -0.946 -2.885 0.00 0.00 +0.105 C ATOM 15 C LIG 1 6.861 1.128 -2.038 0.00 0.00 +0.103 C ATOM 16 C LIG 1 5.469 0.665 -1.541 0.00 0.00 +0.120 C ENDBRANCH 7 10 BRANCH 4 18 ATOM 17 C LIG 1 0.704 -0.670 3.765 0.00 0.00 +0.277 C ATOM 18 O LIG 1 0.589 -0.653 2.338 0.00 0.00 -0.493 OA ENDBRANCH 4 18 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.378 1.650 0.697 0.00 0.00 -0.179 N ATOM 20 H LIG 1 -0.496 1.924 -0.271 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 -1.514 1.343 1.464 0.00 0.00 +0.298 C ATOM 22 O LIG 1 -1.536 1.368 2.684 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.661 0.995 0.644 0.00 0.00 +0.192 A ATOM 24 O LIG 1 -3.878 0.869 1.268 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 -4.798 0.540 0.325 0.00 0.00 +0.140 A ATOM 26 C LIG 1 -4.196 0.444 -0.918 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -5.007 0.111 -2.009 0.00 0.00 +0.136 A ATOM 28 C LIG 1 -6.374 -0.113 -1.820 0.00 0.00 +0.062 A ATOM 29 C LIG 1 -6.959 -0.018 -0.547 0.00 0.00 +0.036 A ATOM 30 F LIG 1 -4.484 0.007 -3.239 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.157 0.326 0.556 0.00 0.00 +0.070 A ATOM 32 C LIG 1 -2.822 0.735 -0.709 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 -8.345 -0.235 -0.380 0.00 0.00 -0.330 N ATOM 34 C LIG 1 -9.022 -0.632 0.824 0.00 0.00 +0.106 C ATOM 35 C LIG 1 -10.226 -0.962 -0.065 0.00 0.00 +0.038 C ATOM 36 C LIG 1 -9.208 -1.029 -1.208 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 6