REMARK Name = BDB044229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.346 -1.659 -0.460 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.861 -0.600 -0.314 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.212 -1.557 -0.260 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.532 -0.395 -0.606 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.083 0.697 -0.932 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.907 0.427 -0.426 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.288 0.666 -1.911 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.261 2.127 -2.430 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.859 2.756 -2.401 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.857 4.166 -2.992 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.875 5.067 -2.300 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -4.270 4.449 -2.323 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.272 3.042 -1.726 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.110 0.009 0.483 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.073 1.058 0.590 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.565 1.110 -0.248 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.811 -1.328 0.087 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.844 -2.363 -0.111 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.305 -3.096 -0.560 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.841 -1.742 1.161 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.934 -4.280 1.407 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.619 -3.036 0.833 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -8.043 -2.950 1.394 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.588 -1.538 -1.235 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.490 -1.758 -2.220 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.827 -1.013 -1.043 0.00 0.00 +0.234 C ATOM 27 O LIG 1 3.570 -1.104 -2.030 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.315 -0.442 0.313 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 4.786 -0.327 0.305 0.00 0.00 -0.288 N ATOM 30 H LIG 1 5.219 -0.476 1.202 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 5.438 0.632 -0.430 0.00 0.00 +0.303 C ATOM 32 N LIG 1 6.827 0.539 -0.383 0.00 0.00 -0.287 N ATOM 33 C LIG 1 7.511 -0.708 -0.063 0.00 0.00 +0.133 C ATOM 34 O LIG 1 4.855 1.502 -1.069 0.00 0.00 -0.253 OA BRANCH 32 35 ATOM 35 C LIG 1 7.566 1.490 -1.213 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 7.569 1.143 -2.707 0.00 0.00 +0.175 C BRANCH 36 37 ATOM 37 O LIG 1 8.533 1.934 -3.403 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 9.411 1.667 -3.086 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 BRANCH 28 39 ATOM 39 C LIG 1 2.599 0.847 0.752 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.113 1.412 2.061 0.00 0.00 -0.045 A ATOM 41 C LIG 1 2.846 0.773 3.280 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.330 1.302 4.478 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.087 2.472 4.469 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.360 3.115 3.263 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.874 2.588 2.066 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.454 -2.101 1.008 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 1.038 -3.460 1.223 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.830 -4.164 2.389 0.00 0.00 -0.348 N ATOM 49 H LIG 1 0.287 -3.863 3.187 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.483 -5.357 2.280 0.00 0.00 +0.196 A ATOM 51 N LIG 1 2.100 -5.462 1.128 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 1.841 -4.290 0.466 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 20