REMARK Name = BDB014151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.069 -0.260 -2.555 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.249 -1.641 -2.630 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.423 -2.135 -3.049 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.771 -2.517 -2.268 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -0.554 -3.841 -2.348 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.013 -2.056 -1.802 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.197 -0.663 -1.723 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.170 0.222 -2.112 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.509 -0.074 -1.350 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -3.532 0.932 -0.417 0.00 0.00 -0.190 N ATOM 11 H LIG 1 -4.451 1.202 -0.083 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -4.539 -0.433 -1.912 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -2.418 1.097 0.436 0.00 0.00 -0.277 OA BRANCH 13 14 ATOM 14 C LIG 1 -2.847 1.505 1.743 0.00 0.00 +0.140 C ATOM 15 C LIG 1 -1.730 1.145 2.716 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -3.104 3.007 1.754 0.00 0.00 +0.040 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 17 ATOM 17 N LIG 1 -2.959 -3.007 -1.363 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.899 -3.896 -1.862 0.00 0.00 +0.152 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.532 -3.182 -0.083 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.552 -4.135 0.080 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -4.906 -4.905 -0.962 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.205 -4.322 1.296 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -4.840 -3.538 2.385 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -5.797 -3.792 4.211 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -3.832 -2.583 2.257 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -3.187 -2.404 1.027 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 1 27 ATOM 27 C LIG 1 1.188 0.687 -2.906 0.00 0.00 +0.076 C BRANCH 27 31 ATOM 28 C LIG 1 4.145 0.675 -0.531 0.00 0.00 +0.175 A ATOM 29 C LIG 1 3.343 0.384 -1.629 0.00 0.00 +0.168 A ATOM 30 F LIG 1 3.778 -0.467 -2.571 0.00 0.00 -0.202 F ATOM 31 C LIG 1 2.093 0.988 -1.739 0.00 0.00 -0.003 A ATOM 32 C LIG 1 1.700 1.863 -0.718 0.00 0.00 +0.026 A ATOM 33 C LIG 1 2.565 2.089 0.346 0.00 0.00 +0.113 A ATOM 34 N LIG 1 3.783 1.516 0.466 0.00 0.00 -0.236 NA BRANCH 28 35 ATOM 35 N LIG 1 5.422 0.066 -0.397 0.00 0.00 -0.187 N ATOM 36 H LIG 1 5.587 -0.634 -1.120 0.00 0.00 +0.176 HD BRANCH 35 37 ATOM 37 S LIG 1 6.698 1.142 -0.411 0.00 0.00 +0.110 S ATOM 38 O LIG 1 6.419 2.206 -1.346 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 7.909 0.364 -0.499 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 7.617 2.716 1.513 0.00 0.00 +0.129 C ATOM 41 N LIG 1 6.574 1.757 1.141 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 5.625 2.126 1.253 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 10