REMARK Name = BDB030386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.030 1.634 0.379 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.072 0.393 1.018 0.00 0.00 +0.164 A ATOM 3 F LIG 1 1.027 0.148 1.927 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -0.849 -0.613 0.718 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -0.696 -1.796 1.332 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -1.862 -0.422 -0.233 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.915 0.845 -0.862 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -0.973 1.853 -0.573 0.00 0.00 +0.022 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.958 1.109 -1.886 0.00 0.00 +0.269 C ATOM 10 N LIG 1 -3.623 2.312 -1.762 0.00 0.00 -0.191 N ATOM 11 H LIG 1 -3.271 3.066 -1.187 0.00 0.00 +0.183 HD ATOM 12 O LIG 1 -3.175 0.258 -2.743 0.00 0.00 -0.268 OA BRANCH 10 13 ATOM 13 O LIG 1 -4.320 2.724 -2.923 0.00 0.00 -0.283 OA ATOM 14 C LIG 1 -5.696 2.387 -2.768 0.00 0.00 +0.226 C ENDBRANCH 10 13 ENDBRANCH 7 9 BRANCH 6 15 ATOM 15 N LIG 1 -2.840 -1.394 -0.538 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.147 -1.357 -1.520 0.00 0.00 +0.152 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.365 -2.499 0.156 0.00 0.00 +0.067 A ATOM 18 C LIG 1 -3.921 -3.564 -0.574 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -3.952 -3.493 -1.915 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -4.444 -4.697 0.043 0.00 0.00 +0.054 A ATOM 21 C LIG 1 -4.420 -4.781 1.430 0.00 0.00 +0.016 A ATOM 22 I LIG 1 -5.192 -6.459 2.379 0.00 0.00 -0.044 I ATOM 23 C LIG 1 -3.881 -3.741 2.187 0.00 0.00 +0.016 A ATOM 24 C LIG 1 -3.359 -2.607 1.550 0.00 0.00 +0.027 A ENDBRANCH 15 17 ENDBRANCH 6 15 BRANCH 1 25 ATOM 25 C LIG 1 1.066 2.690 0.679 0.00 0.00 +0.076 C BRANCH 25 29 ATOM 26 C LIG 1 4.705 1.606 0.273 0.00 0.00 +0.084 A ATOM 27 C LIG 1 3.468 1.933 0.836 0.00 0.00 +0.149 A ATOM 28 F LIG 1 3.298 1.780 2.159 0.00 0.00 -0.203 F ATOM 29 C LIG 1 2.408 2.404 0.054 0.00 0.00 -0.006 A ATOM 30 C LIG 1 2.618 2.570 -1.322 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.860 2.271 -1.889 0.00 0.00 +0.002 A ATOM 32 C LIG 1 4.903 1.790 -1.093 0.00 0.00 +0.027 A BRANCH 26 33 ATOM 33 N LIG 1 5.736 1.093 1.123 0.00 0.00 -0.204 N ATOM 34 H LIG 1 5.574 1.228 2.121 0.00 0.00 +0.175 HD BRANCH 33 35 ATOM 35 S LIG 1 6.341 -0.445 0.844 0.00 0.00 +0.109 S ATOM 36 O LIG 1 7.204 -0.758 1.956 0.00 0.00 -0.138 OA ATOM 37 O LIG 1 6.783 -0.546 -0.525 0.00 0.00 -0.138 OA BRANCH 35 39 ATOM 38 C LIG 1 4.317 -1.528 2.273 0.00 0.00 +0.129 C ATOM 39 N LIG 1 4.959 -1.364 0.976 0.00 0.00 -0.180 NA ATOM 40 H LIG 1 4.353 -1.290 0.162 0.00 0.00 +0.149 HD ENDBRANCH 35 39 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 9