REMARK Name = BDB044630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.102 0.907 -2.443 0.00 0.00 +0.110 C ATOM 2 C LIG 1 0.312 0.375 -1.087 0.00 0.00 +0.104 C ATOM 3 C LIG 1 1.689 -0.294 -1.243 0.00 0.00 +0.147 C ATOM 4 C LIG 1 2.360 -0.474 0.093 0.00 0.00 +0.046 C ATOM 5 C LIG 1 2.132 0.357 1.121 0.00 0.00 +0.118 C ATOM 6 C LIG 1 1.161 1.429 1.000 0.00 0.00 +0.042 C ATOM 7 N LIG 1 2.614 0.501 -2.051 0.00 0.00 -0.264 NA ATOM 8 C LIG 1 2.112 1.229 -2.979 0.00 0.00 +0.217 C ATOM 9 C LIG 1 0.308 1.471 -0.038 0.00 0.00 -0.010 C ATOM 10 N LIG 1 0.792 1.308 -3.307 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.402 0.995 -2.882 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -1.437 1.324 -3.841 0.00 0.00 +0.153 HD BRANCH 11 16 ATOM 13 C LIG 1 -5.308 0.130 -1.439 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -5.041 0.311 -2.796 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -3.742 0.600 -3.233 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -2.665 0.727 -2.337 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -2.950 0.534 -0.987 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -4.252 0.245 -0.540 0.00 0.00 +0.025 A BRANCH 13 21 ATOM 19 O LIG 1 -6.448 -0.616 1.194 0.00 0.00 -0.252 OA ATOM 20 C LIG 1 -7.116 -0.443 0.179 0.00 0.00 +0.304 C ATOM 21 N LIG 1 -6.641 -0.139 -1.068 0.00 0.00 -0.269 N ATOM 22 H LIG 1 -7.299 -0.213 -1.825 0.00 0.00 +0.156 HD ATOM 23 N LIG 1 -8.471 -0.553 0.281 0.00 0.00 -0.295 N ATOM 24 H LIG 1 -8.770 -0.720 1.235 0.00 0.00 +0.151 HD BRANCH 23 25 ATOM 25 C LIG 1 -9.480 -0.157 -0.675 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 C LIG 1 -10.861 -0.297 -0.099 0.00 0.00 -0.030 A ATOM 27 C LIG 1 -11.540 -1.523 -0.164 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -12.812 -1.657 0.393 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -13.416 -0.572 1.025 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -12.745 0.647 1.108 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -11.472 0.784 0.554 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 13 21 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 5 32 ATOM 32 O LIG 1 2.772 0.167 2.325 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 3.556 1.262 2.802 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 4.828 1.552 1.997 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 5.974 0.555 2.244 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 5.780 -0.773 1.651 0.00 0.00 -0.300 NA ATOM 37 C LIG 1 6.703 -1.772 2.233 0.00 0.00 +0.100 C ATOM 38 C LIG 1 8.179 -1.625 1.791 0.00 0.00 +0.100 C ATOM 39 N LIG 1 8.317 -1.642 0.328 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.431 -0.650 -0.300 0.00 0.00 +0.100 C ATOM 41 C LIG 1 5.964 -0.781 0.181 0.00 0.00 +0.100 C BRANCH 39 42 ATOM 42 C LIG 1 9.709 -1.562 -0.132 0.00 0.00 +0.112 C BRANCH 42 43 ATOM 43 C LIG 1 10.490 -0.273 0.174 0.00 0.00 +0.171 C BRANCH 43 44 ATOM 44 O LIG 1 11.819 -0.390 -0.329 0.00 0.00 -0.394 OA ATOM 45 H LIG 1 12.277 0.441 -0.118 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 13