REMARK Name = BDB041369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.602 1.571 0.131 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.293 2.722 0.870 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.179 2.761 1.743 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.629 1.624 1.850 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.929 1.908 2.958 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.426 3.501 3.280 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.355 0.445 1.112 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.295 3.831 2.575 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.779 0.453 0.271 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.775 1.589 -0.849 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 4.961 2.080 1.172 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.846 0.765 0.451 0.00 0.00 -0.017 A ATOM 13 C LIG 1 5.767 -0.273 0.722 0.00 0.00 +0.116 A ATOM 14 N LIG 1 6.832 -0.306 1.589 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 7.406 -1.498 1.501 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 6.716 -2.209 0.592 0.00 0.00 -0.247 N ATOM 17 C LIG 1 7.127 -3.555 0.297 0.00 0.00 +0.175 C ATOM 18 C LIG 1 5.673 -1.494 0.067 0.00 0.00 +0.089 A ATOM 19 C LIG 1 4.688 -1.773 -0.877 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.772 -0.750 -1.149 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.826 0.513 -0.517 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 2.255 1.534 -2.299 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 1.562 2.818 -2.677 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.140 3.781 -3.159 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.234 2.822 -2.430 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -0.089 2.032 -1.953 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.213 -0.808 1.151 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -1.861 -1.073 -0.151 0.00 0.00 -0.289 NA ATOM 29 C LIG 1 -2.891 -0.047 -0.457 0.00 0.00 +0.130 C ATOM 30 C LIG 1 -4.011 -0.484 -1.437 0.00 0.00 +0.191 C ATOM 31 O LIG 1 -5.083 -1.212 -0.812 0.00 0.00 -0.485 OA ATOM 32 C LIG 1 -4.861 -2.095 0.198 0.00 0.00 +0.144 A ATOM 33 C LIG 1 -3.654 -2.691 0.568 0.00 0.00 +0.100 A ATOM 34 N LIG 1 -3.543 -3.536 1.633 0.00 0.00 -0.213 NA ATOM 35 C LIG 1 -4.670 -3.797 2.311 0.00 0.00 +0.213 A ATOM 36 C LIG 1 -5.912 -3.288 2.017 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -6.002 -2.420 0.936 0.00 0.00 +0.053 A ATOM 38 C LIG 1 -2.385 -2.447 -0.207 0.00 0.00 +0.144 C BRANCH 30 39 ATOM 39 C LIG 1 -4.692 0.670 -2.157 0.00 0.00 +0.031 C ATOM 40 C LIG 1 -5.469 1.704 -1.372 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -4.256 2.121 -2.154 0.00 0.00 +0.007 C ENDBRANCH 30 39 BRANCH 35 42 ATOM 42 O LIG 1 -4.502 -4.643 3.356 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -3.544 -4.805 3.289 0.00 0.00 +0.294 HD ENDBRANCH 35 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 9