REMARK Name = BDB050243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.526 1.247 0.050 0.00 0.00 +0.131 A ATOM 2 N LIG 1 -0.357 0.636 -0.196 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -0.386 -0.626 -0.633 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -1.518 -1.316 -0.828 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -2.691 -0.716 -0.571 0.00 0.00 +0.128 A ATOM 6 C LIG 1 -2.723 0.596 -0.136 0.00 0.00 +0.087 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -3.895 -1.419 -0.773 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -4.800 -1.374 0.404 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -5.779 -2.571 0.410 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.098 -3.885 0.461 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.003 -4.947 0.029 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.844 -3.874 -0.331 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.766 -2.754 -1.392 0.00 0.00 +0.122 C ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -1.411 2.565 0.498 0.00 0.00 -0.283 N ATOM 15 H LIG 1 -0.424 2.791 0.531 0.00 0.00 +0.155 HD BRANCH 14 21 ATOM 16 C LIG 1 -3.337 6.812 2.123 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -3.079 5.442 1.630 0.00 0.00 +0.035 A ATOM 18 N LIG 1 -4.079 4.542 1.403 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -5.078 4.670 1.528 0.00 0.00 +0.189 HD ATOM 20 N LIG 1 -3.646 3.353 0.961 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 -2.318 3.481 0.890 0.00 0.00 +0.146 A ATOM 22 C LIG 1 -1.919 4.777 1.304 0.00 0.00 +0.068 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 3 23 ATOM 23 N LIG 1 0.779 -1.335 -0.919 0.00 0.00 -0.284 N ATOM 24 H LIG 1 0.520 -2.258 -1.232 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 2.142 -1.031 -0.874 0.00 0.00 +0.034 A ATOM 26 C LIG 1 3.064 -2.024 -1.235 0.00 0.00 +0.025 A ATOM 27 C LIG 1 4.444 -1.785 -1.208 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.943 -0.540 -0.817 0.00 0.00 +0.034 A ATOM 29 C LIG 1 4.038 0.453 -0.455 0.00 0.00 +0.025 A ATOM 30 C LIG 1 2.656 0.207 -0.483 0.00 0.00 +0.025 A BRANCH 28 31 ATOM 31 N LIG 1 6.341 -0.375 -0.814 0.00 0.00 -0.285 N ATOM 32 H LIG 1 6.889 -1.176 -1.094 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 7.051 0.754 -0.472 0.00 0.00 +0.220 C ATOM 34 O LIG 1 6.622 1.843 -0.126 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 8.525 0.563 -0.591 0.00 0.00 +0.075 C ATOM 36 C LIG 1 9.414 0.872 0.592 0.00 0.00 +0.013 C ATOM 37 C LIG 1 9.237 -0.549 0.146 0.00 0.00 +0.013 C ENDBRANCH 33 35 ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 3 23 TORSDOF 7