REMARK Name = BDB011941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.019 -0.981 0.527 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.279 -0.886 -0.813 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.791 -1.330 -1.847 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.063 -0.487 -0.776 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.384 0.920 -0.534 0.00 0.00 +0.059 A ATOM 6 C LIG 1 -0.556 1.814 0.207 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.956 3.160 0.374 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -2.120 3.660 -0.203 0.00 0.00 +0.021 A ATOM 9 C LIG 1 -2.920 2.814 -0.951 0.00 0.00 +0.054 A ATOM 10 N LIG 1 0.606 1.395 0.923 0.00 0.00 -0.266 N ATOM 11 C LIG 1 1.758 2.159 1.142 0.00 0.00 +0.241 C ATOM 12 O LIG 1 2.506 1.951 2.098 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.549 1.471 -1.106 0.00 0.00 +0.044 A ATOM 14 C LIG 1 0.546 0.064 1.523 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 3.386 -1.361 1.163 0.00 0.00 +0.230 C ATOM 16 N LIG 1 2.450 -0.917 0.258 0.00 0.00 -0.301 N ATOM 17 H LIG 1 2.777 -0.911 -0.712 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 3.086 -1.726 2.297 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 4.837 -1.383 0.621 0.00 0.00 +0.137 C ATOM 20 C LIG 1 5.729 -0.581 1.565 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 6.109 -1.155 -1.457 0.00 0.00 +0.101 C ATOM 22 N LIG 1 4.857 -0.871 -0.772 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.719 0.153 -0.748 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 9 24 ATOM 24 C LIG 1 -4.125 3.298 -1.560 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -5.102 3.684 -2.054 0.00 0.00 -0.191 NA ENDBRANCH 9 24 BRANCH 4 26 ATOM 26 C LIG 1 -1.941 -1.325 -1.628 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 -3.298 -1.686 -1.019 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.402 -2.336 0.253 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -4.685 -2.545 0.816 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.822 -3.138 2.083 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.708 -3.563 2.801 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.445 -3.415 2.251 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.828 -2.176 0.101 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -5.730 -1.631 -1.176 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -2.299 -2.819 0.995 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -4.480 -1.397 -1.747 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 -4.305 -0.879 -3.006 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -5.467 -0.548 -3.760 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 26 27 ENDBRANCH 4 26 BRANCH 11 39 ATOM 39 C LIG 1 2.075 3.248 0.154 0.00 0.00 +0.261 C BRANCH 39 40 ATOM 40 S LIG 1 3.807 3.293 -0.233 0.00 0.00 -0.025 S ATOM 41 O LIG 1 3.982 4.408 -1.150 0.00 0.00 -0.174 OA ATOM 42 O LIG 1 4.243 1.967 -0.632 0.00 0.00 -0.174 OA ATOM 43 C LIG 1 4.648 3.743 1.271 0.00 0.00 +0.194 C ENDBRANCH 39 40 ENDBRANCH 11 39 TORSDOF 9