REMARK Name = BDB014637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.456 2.231 0.712 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.603 1.456 -0.082 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.349 0.113 -0.215 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.490 -0.287 0.214 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.616 1.999 -0.517 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.244 -0.802 -0.898 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -2.243 -1.513 0.030 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -1.538 -2.243 1.046 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.195 -2.360 1.762 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -3.255 -0.557 0.699 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -4.120 -1.274 1.672 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -5.164 -2.092 1.018 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.328 -1.313 0.442 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -6.640 -0.025 0.915 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -7.744 0.660 0.390 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.547 0.062 -0.581 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.253 -1.220 -1.037 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.753 0.645 1.934 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -7.151 -1.907 -0.526 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -4.776 -0.335 2.603 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 1.821 1.959 0.413 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 3.004 1.181 -1.510 0.00 0.00 +0.147 A ATOM 23 C LIG 1 2.193 2.140 -0.890 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.850 3.300 -1.595 0.00 0.00 +0.047 A ATOM 25 C LIG 1 2.273 3.478 -2.915 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.049 2.506 -3.540 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.412 1.356 -2.841 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 3.436 -0.343 -0.690 0.00 0.00 +0.064 S ATOM 29 O LIG 1 2.347 -0.718 0.190 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 3.886 -1.266 -1.714 0.00 0.00 -0.153 OA BRANCH 28 32 ATOM 31 C LIG 1 4.560 0.922 1.426 0.00 0.00 +0.131 C ATOM 32 N LIG 1 4.796 0.057 0.256 0.00 0.00 -0.179 NA BRANCH 32 33 ATOM 33 C LIG 1 6.066 0.341 -0.457 0.00 0.00 +0.115 C BRANCH 33 34 ATOM 34 C LIG 1 7.147 -0.704 -0.224 0.00 0.00 +0.032 C ATOM 35 C LIG 1 6.842 -2.203 -0.456 0.00 0.00 +0.087 C ATOM 36 N LIG 1 7.817 -2.497 0.628 0.00 0.00 -0.315 NA ATOM 37 H LIG 1 7.559 -3.289 1.215 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 7.504 -1.167 1.208 0.00 0.00 +0.087 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12