REMARK Name = BDB045452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.488 1.106 0.968 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.268 0.603 0.489 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.116 -0.762 0.231 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.205 -1.620 0.440 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -3.425 -1.124 0.902 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -3.567 0.236 1.165 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -1.589 3.333 1.442 0.00 0.00 -0.325 N ATOM 8 H LIG 1 -0.661 2.962 1.583 0.00 0.00 +0.145 HD ATOM 9 H LIG 1 -1.759 4.288 1.733 0.00 0.00 +0.145 HD ATOM 10 C LIG 1 -2.695 2.551 1.260 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.818 3.028 1.365 0.00 0.00 -0.270 OA ENDBRANCH 1 10 BRANCH 3 12 ATOM 12 N LIG 1 0.078 -1.348 -0.241 0.00 0.00 -0.285 N ATOM 13 H LIG 1 0.037 -2.345 -0.418 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 1.290 -0.726 -0.469 0.00 0.00 +0.218 C ATOM 15 O LIG 1 1.554 0.463 -0.302 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C LIG 1 2.338 -1.688 -1.001 0.00 0.00 +0.107 C BRANCH 16 17 ATOM 17 C LIG 1 3.706 -1.026 -1.094 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 3.821 -0.171 -2.329 0.00 0.00 +0.305 C ATOM 19 O LIG 1 4.420 -0.523 -3.335 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 3.192 1.019 -2.237 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 2.681 1.137 -1.399 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 3 12 TORSDOF 6