REMARK Name = BDB008188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.922 -0.545 -0.562 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.072 -1.523 0.198 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.992 -0.702 0.414 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.813 -0.344 1.347 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -3.184 -2.240 -0.795 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.145 -1.461 1.301 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -3.774 -2.397 2.441 0.00 0.00 +0.038 C BRANCH 6 10 ATOM 8 C LIG 1 -7.314 -1.458 -0.759 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -6.111 -0.901 -0.047 0.00 0.00 +0.211 C ATOM 10 N LIG 1 -5.430 -1.829 0.714 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -5.497 -2.785 0.386 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -5.763 0.271 -0.168 0.00 0.00 -0.276 OA ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 0.389 -1.029 0.092 0.00 0.00 +0.234 C ATOM 14 N LIG 1 1.415 -1.281 -0.798 0.00 0.00 -0.303 N ATOM 15 H LIG 1 1.343 -0.830 -1.704 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 0.515 -1.145 1.311 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 2.779 -1.446 -0.307 0.00 0.00 +0.156 C ATOM 18 C LIG 1 3.559 -2.399 -1.201 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 C LIG 1 3.450 -0.059 -0.305 0.00 0.00 +0.233 C ATOM 20 N LIG 1 4.591 0.022 0.460 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.755 -0.687 1.163 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.023 0.879 -0.979 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 5.273 1.285 0.624 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 6.565 1.095 1.369 0.00 0.00 -0.030 A ATOM 25 C LIG 1 7.717 0.666 0.693 0.00 0.00 +0.005 A ATOM 26 C LIG 1 8.910 0.461 1.387 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.962 0.673 2.763 0.00 0.00 +0.000 A ATOM 28 C LIG 1 7.821 1.089 3.447 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.627 1.296 2.755 0.00 0.00 +0.005 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 1 30 ATOM 30 C LIG 1 -0.785 0.924 -1.001 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 -2.111 1.650 -1.267 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -2.939 1.053 -2.407 0.00 0.00 +0.115 C BRANCH 32 33 ATOM 33 N LIG 1 -4.321 1.498 -2.315 0.00 0.00 -0.356 N ATOM 34 H LIG 1 -4.807 1.053 -1.530 0.00 0.00 +0.162 HD BRANCH 33 35 ATOM 35 C LIG 1 -4.730 2.765 -2.534 0.00 0.00 +0.188 C ATOM 36 N LIG 1 -5.708 3.317 -1.910 0.00 0.00 -0.269 NA ATOM 37 H LIG 1 -6.076 2.639 -1.233 0.00 0.00 +0.190 HD BRANCH 35 38 ATOM 38 N LIG 1 -4.077 3.450 -3.489 0.00 0.00 -0.370 N ATOM 39 H LIG 1 -4.582 4.311 -3.678 0.00 0.00 +0.159 HD ATOM 40 H LIG 1 -3.969 2.906 -4.334 0.00 0.00 +0.159 HD ENDBRANCH 35 38 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 14