REMARK Name = BDB044899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.490 -0.985 1.208 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.835 -0.216 1.144 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.747 -0.279 2.159 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.698 -0.457 0.406 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.645 -0.327 -0.821 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.942 0.579 0.618 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -5.299 -0.097 0.906 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.457 -1.523 0.325 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.721 -2.589 1.167 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.497 -3.893 1.350 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.216 -4.316 0.079 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.163 -3.238 -0.448 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.949 -1.865 0.186 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.874 2.010 1.226 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.566 2.580 1.058 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.659 3.505 1.359 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.927 3.011 0.702 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.676 4.272 1.349 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.336 4.908 1.019 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.010 3.229 -0.822 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.330 4.925 -2.563 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -3.820 3.962 -1.483 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -2.828 2.990 -2.130 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 0.590 -1.186 0.236 0.00 0.00 -0.303 N ATOM 25 H LIG 1 0.329 -1.032 -0.733 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.702 -1.933 0.545 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.858 -2.433 1.656 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 2.668 -2.144 -0.619 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.056 -0.826 -1.317 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 3.853 0.147 -0.459 0.00 0.00 +0.216 C ATOM 31 N LIG 1 4.358 1.277 -1.100 0.00 0.00 -0.303 N ATOM 32 C LIG 1 4.356 1.448 -2.548 0.00 0.00 +0.132 C ATOM 33 O LIG 1 4.039 -0.046 0.740 0.00 0.00 -0.276 OA BRANCH 31 34 ATOM 34 C LIG 1 5.245 2.160 -0.328 0.00 0.00 +0.130 C BRANCH 34 35 ATOM 35 C LIG 1 6.644 1.575 -0.139 0.00 0.00 +0.162 C BRANCH 35 36 ATOM 36 N LIG 1 7.615 2.590 0.220 0.00 0.00 -0.270 N ATOM 37 N LIG 1 7.475 3.285 1.363 0.00 0.00 -0.180 NA ATOM 38 C LIG 1 8.537 4.093 1.379 0.00 0.00 +0.134 A ATOM 39 C LIG 1 9.349 3.928 0.244 0.00 0.00 +0.041 A ATOM 40 C LIG 1 8.723 2.951 -0.495 0.00 0.00 +0.108 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 3.872 -2.993 -0.156 0.00 0.00 +0.048 C BRANCH 41 42 ATOM 42 C LIG 1 4.880 -3.278 -1.245 0.00 0.00 -0.047 A ATOM 43 C LIG 1 6.134 -2.653 -1.226 0.00 0.00 +0.003 A ATOM 44 C LIG 1 7.062 -2.900 -2.239 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.747 -3.775 -3.277 0.00 0.00 +0.000 A ATOM 46 C LIG 1 5.504 -4.406 -3.301 0.00 0.00 +0.000 A ATOM 47 C LIG 1 4.574 -4.159 -2.290 0.00 0.00 +0.003 A ENDBRANCH 41 42 ENDBRANCH 28 41 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -0.085 -0.005 2.320 0.00 0.00 +0.087 C BRANCH 48 49 ATOM 49 C LIG 1 -0.646 -0.411 3.650 0.00 0.00 +0.051 A ATOM 50 N LIG 1 -2.027 -0.459 3.815 0.00 0.00 -0.252 NA ATOM 51 C LIG 1 -2.306 -0.845 5.042 0.00 0.00 +0.156 A ATOM 52 S LIG 1 -0.965 -1.192 6.052 0.00 0.00 -0.084 S ATOM 53 C LIG 1 0.083 -0.770 4.768 0.00 0.00 +0.070 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 21