REMARK Name = BDB054783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.216 -0.659 1.078 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.307 0.019 1.827 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -2.135 1.020 1.695 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.093 -0.088 2.822 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.326 -2.207 1.127 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.568 -2.645 2.471 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -2.366 -2.169 2.767 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.371 -2.835 0.189 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.847 -2.455 0.467 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.390 -1.566 -0.654 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.318 -0.636 -0.238 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -5.281 -0.359 0.734 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.076 -1.701 -1.837 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -5.954 0.241 -1.209 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -7.137 1.055 -0.654 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -8.147 0.136 0.055 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -6.653 2.123 0.337 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.836 1.741 -1.837 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -8.999 1.523 -2.165 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.101 2.642 -2.555 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -6.129 2.861 -2.384 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.555 3.075 -3.349 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -4.735 -3.712 0.677 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -6.116 -3.369 1.257 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.905 -4.564 -0.589 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.164 -0.213 1.659 0.00 0.00 +0.106 C BRANCH 26 31 ATOM 27 N LIG 1 2.834 2.148 0.769 0.00 0.00 -0.269 N ATOM 28 C LIG 1 2.785 1.421 1.977 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.700 0.767 2.482 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.443 1.563 2.715 0.00 0.00 +0.181 C ATOM 31 N LIG 1 0.277 1.256 1.849 0.00 0.00 -0.291 NA ATOM 32 C LIG 1 0.375 1.972 0.558 0.00 0.00 +0.104 C ATOM 33 C LIG 1 1.620 2.874 0.397 0.00 0.00 +0.129 C BRANCH 27 36 ATOM 34 C LIG 1 6.120 1.309 -0.867 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.984 1.237 -0.048 0.00 0.00 +0.069 A ATOM 36 C LIG 1 4.007 2.241 -0.046 0.00 0.00 +0.040 A ATOM 37 C LIG 1 4.213 3.345 -0.885 0.00 0.00 +0.024 A ATOM 38 C LIG 1 5.346 3.429 -1.700 0.00 0.00 +0.005 A ATOM 39 C LIG 1 6.296 2.414 -1.695 0.00 0.00 +0.046 A BRANCH 34 40 ATOM 40 O LIG 1 6.957 0.234 -0.779 0.00 0.00 -0.492 OA BRANCH 40 41 ATOM 41 C LIG 1 8.215 0.320 -1.456 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 9.014 -0.934 -1.112 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 10.343 -0.997 -1.851 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 12.440 0.069 -2.056 0.00 0.00 +0.193 C ATOM 45 O LIG 1 11.138 0.135 -1.491 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 34 40 ENDBRANCH 27 36 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 18