REMARK Name = BDB044876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.342 -0.864 0.211 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.942 -0.006 0.493 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.224 -0.945 0.212 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.611 0.331 0.390 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.211 1.490 0.492 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.013 0.994 0.527 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.404 1.357 -0.923 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.470 2.455 -1.100 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.834 2.584 -2.591 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.869 3.680 -2.832 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.406 5.020 -2.273 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.035 4.912 -0.798 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.003 3.813 -0.551 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.170 0.493 1.442 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.026 1.570 1.830 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.472 2.242 2.265 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.000 -0.666 0.830 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.127 -1.744 0.482 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -3.868 -2.187 1.309 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -6.096 -1.158 1.796 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.812 -1.762 0.001 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -7.073 -2.226 1.256 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.421 -3.588 1.020 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 1.534 -0.378 -0.486 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.812 0.595 -0.319 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.277 -1.169 -1.325 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.974 -2.335 -1.551 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.503 -0.475 -1.926 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.997 -1.203 -3.201 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 5.054 -2.273 -3.025 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.718 -3.561 -2.591 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.704 -4.536 -2.426 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.036 -4.237 -2.697 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.385 -2.963 -3.136 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.400 -1.988 -3.303 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.599 -0.312 -0.859 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.360 0.849 0.094 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.302 1.040 1.099 0.00 0.00 -0.299 N ATOM 39 C LIG 1 4.982 2.025 2.137 0.00 0.00 +0.123 C ATOM 40 C LIG 1 6.224 2.541 2.884 0.00 0.00 +0.103 C ATOM 41 N LIG 1 7.074 1.444 3.386 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 8.249 1.977 4.075 0.00 0.00 +0.105 C ATOM 43 C LIG 1 7.479 0.588 2.256 0.00 0.00 +0.103 C ATOM 44 C LIG 1 6.266 0.009 1.503 0.00 0.00 +0.123 C ATOM 45 O LIG 1 3.384 1.589 -0.040 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.715 -1.456 1.575 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.428 -2.107 2.291 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -0.958 -3.278 1.776 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -1.896 -3.736 2.575 0.00 0.00 +0.156 A ATOM 50 S LIG 1 -2.272 -2.754 3.927 0.00 0.00 -0.084 S ATOM 51 C LIG 1 -1.038 -1.662 3.451 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18