REMARK Name = BDB064281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.712 0.140 1.673 0.00 0.00 +0.125 A ATOM 2 N LIG 1 1.004 -0.840 2.284 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 -0.302 -0.609 2.575 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -0.961 0.561 2.250 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -0.229 1.578 1.651 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.119 1.359 1.354 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.373 0.723 2.628 0.00 0.00 +0.248 C ATOM 8 N LIG 1 -3.313 1.002 1.638 0.00 0.00 -0.294 N ATOM 9 C LIG 1 -3.057 0.844 0.196 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -4.282 1.143 -0.680 0.00 0.00 +0.130 C ATOM 11 N LIG 1 -5.468 0.419 -0.230 0.00 0.00 -0.264 N ATOM 12 C LIG 1 -6.375 -0.060 -1.153 0.00 0.00 +0.403 C ATOM 13 O LIG 1 -6.260 0.105 -2.360 0.00 0.00 -0.226 OA ATOM 14 C LIG 1 -5.647 0.251 1.215 0.00 0.00 +0.130 C ATOM 15 C LIG 1 -4.718 1.156 2.033 0.00 0.00 +0.127 C ATOM 16 O LIG 1 -2.653 0.591 3.817 0.00 0.00 -0.270 OA BRANCH 12 17 ATOM 17 O LIG 1 -7.395 -0.729 -0.557 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.473 -1.302 -1.340 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -7.965 -2.391 -2.290 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -9.259 -0.215 -2.083 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -9.402 -1.951 -0.303 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 3.032 -0.172 1.417 0.00 0.00 -0.268 N ATOM 23 H LIG 1 3.288 -1.091 1.742 0.00 0.00 +0.156 HD BRANCH 22 27 ATOM 24 C LIG 1 6.240 1.588 -0.490 0.00 0.00 +0.164 A ATOM 25 C LIG 1 6.308 0.348 0.134 0.00 0.00 +0.118 A ATOM 26 N LIG 1 5.239 -0.208 0.763 0.00 0.00 -0.211 NA ATOM 27 C LIG 1 4.077 0.461 0.771 0.00 0.00 +0.221 A ATOM 28 N LIG 1 3.925 1.656 0.188 0.00 0.00 -0.219 NA ATOM 29 C LIG 1 5.004 2.191 -0.422 0.00 0.00 +0.162 A BRANCH 25 30 ATOM 30 C LIG 1 7.528 -0.487 0.183 0.00 0.00 +0.005 A ATOM 31 C LIG 1 8.301 -0.730 -0.970 0.00 0.00 +0.027 A ATOM 32 C LIG 1 9.453 -1.531 -0.876 0.00 0.00 +0.040 A ATOM 33 C LIG 1 9.856 -2.110 0.329 0.00 0.00 +0.078 A ATOM 34 N LIG 1 11.014 -2.869 0.268 0.00 0.00 -0.247 NA ATOM 35 C LIG 1 11.473 -2.867 -0.962 0.00 0.00 +0.157 A ATOM 36 C LIG 1 9.075 -1.884 1.477 0.00 0.00 +0.029 A ATOM 37 S LIG 1 10.570 -1.977 -2.112 0.00 0.00 -0.075 S ATOM 38 C LIG 1 7.928 -1.083 1.390 0.00 0.00 +0.012 A ENDBRANCH 25 30 BRANCH 24 40 ATOM 39 C LIG 1 7.216 3.339 -1.772 0.00 0.00 +0.277 C ATOM 40 O LIG 1 7.357 2.106 -1.075 0.00 0.00 -0.491 OA ENDBRANCH 24 40 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 7