REMARK Name = BDB044187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.049 1.315 -1.419 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.054 2.282 -0.533 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.411 1.304 -1.260 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.842 0.391 -1.307 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.516 3.347 -0.229 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.506 1.946 -0.128 0.00 0.00 +0.162 C BRANCH 6 8 ATOM 7 C LIG 1 5.434 3.457 0.201 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.112 3.189 0.318 0.00 0.00 -0.270 N ATOM 9 H LIG 1 3.503 3.943 0.620 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 6.275 2.679 -0.223 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 5.671 4.720 0.620 0.00 0.00 -0.451 OA BRANCH 11 13 ATOM 12 C LIG 1 7.148 6.556 0.989 0.00 0.00 +0.048 C ATOM 13 C LIG 1 7.045 5.113 0.545 0.00 0.00 +0.230 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 14 ATOM 14 C LIG 1 3.535 0.894 0.998 0.00 0.00 +0.035 C BRANCH 14 15 ATOM 15 C LIG 1 3.844 -0.539 0.517 0.00 0.00 -0.015 C ATOM 16 C LIG 1 3.516 -1.543 1.625 0.00 0.00 +0.007 C ATOM 17 C LIG 1 5.306 -0.691 0.099 0.00 0.00 +0.007 C ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.623 0.254 -0.441 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -1.788 -0.378 -0.791 0.00 0.00 -0.308 N ATOM 20 H LIG 1 -1.944 -0.518 -1.791 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.102 0.070 0.663 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -2.537 -1.299 0.080 0.00 0.00 +0.104 C BRANCH 22 23 ATOM 23 C LIG 1 -1.759 -2.600 0.390 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -1.309 -3.421 -0.841 0.00 0.00 -0.009 C ATOM 25 C LIG 1 -2.466 -3.888 -1.739 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -3.326 -4.968 -1.083 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -2.484 -6.162 -0.647 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -1.312 -5.746 0.237 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -0.474 -4.642 -0.407 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 22 23 BRANCH 22 30 ATOM 30 C LIG 1 -3.053 -0.642 1.404 0.00 0.00 +0.163 C BRANCH 30 31 ATOM 31 O LIG 1 -2.014 -0.501 2.379 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -1.210 -0.199 1.908 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 -3.780 0.706 1.182 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 O LIG 1 -4.829 0.528 0.230 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 -5.105 1.415 -0.059 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -4.337 1.268 2.506 0.00 0.00 +0.037 C BRANCH 36 37 ATOM 37 C LIG 1 -5.062 2.625 2.363 0.00 0.00 -0.015 C ATOM 38 C LIG 1 -4.843 3.472 3.621 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -6.567 2.450 2.139 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 22 30 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 -0.461 1.250 -2.888 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 -0.124 -0.026 -3.569 0.00 0.00 +0.061 A ATOM 42 N LIG 1 -1.020 -1.068 -3.558 0.00 0.00 -0.241 NA ATOM 43 C LIG 1 -0.460 -2.017 -4.273 0.00 0.00 +0.196 A ATOM 44 N LIG 1 0.770 -1.641 -4.729 0.00 0.00 -0.351 N ATOM 45 H LIG 1 1.388 -2.202 -5.298 0.00 0.00 +0.166 HD ATOM 46 C LIG 1 1.000 -0.366 -4.286 0.00 0.00 +0.107 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 19