REMARK Name = BDB044879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.140 0.795 -1.555 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.253 0.174 -1.234 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.918 -0.120 -1.120 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.605 -0.929 -0.585 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.660 1.194 -1.788 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.194 -0.873 -0.612 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 4.549 -0.643 -1.101 0.00 0.00 -0.304 N ATOM 8 H LIG 1 4.781 0.311 -1.366 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.511 -1.621 -1.056 0.00 0.00 +0.215 C ATOM 10 O LIG 1 5.270 -2.761 -0.667 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.869 -1.152 -1.553 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 C LIG 1 8.017 -2.179 -1.415 0.00 0.00 +0.019 C ATOM 13 C LIG 1 9.291 -1.581 -2.037 0.00 0.00 +0.027 C ATOM 14 C LIG 1 8.300 -2.514 0.060 0.00 0.00 +0.027 C BRANCH 12 15 ATOM 15 N LIG 1 7.716 -3.414 -2.158 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 6.821 -3.779 -1.809 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 8.395 -4.134 -1.908 0.00 0.00 +0.119 HD ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.096 -0.893 0.926 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 4.614 2.703 2.801 0.00 0.00 +0.120 A ATOM 20 C LIG 1 5.459 1.621 2.565 0.00 0.00 +0.046 A ATOM 21 C LIG 1 4.962 0.455 1.973 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.614 0.356 1.604 0.00 0.00 -0.045 A ATOM 23 C LIG 1 2.765 1.439 1.858 0.00 0.00 +0.007 A ATOM 24 C LIG 1 3.264 2.600 2.453 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 6.355 4.090 3.630 0.00 0.00 +0.277 C ATOM 26 O LIG 1 4.972 3.896 3.367 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.425 0.362 -0.824 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.460 1.277 -0.850 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -2.184 2.228 -1.062 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -1.476 -0.710 -0.215 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.582 1.202 0.110 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -3.014 1.398 1.553 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -2.283 2.657 1.514 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -2.957 3.354 1.656 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -4.006 1.516 2.736 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -5.011 2.481 2.398 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -5.859 2.024 2.267 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -4.609 0.190 3.229 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -4.823 0.147 4.759 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -5.810 1.208 5.249 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.311 -1.243 5.176 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -4.473 -0.040 -0.089 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -5.326 -0.035 -1.379 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -4.494 -0.145 -2.668 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -5.276 -0.688 -3.869 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -6.771 -0.437 -3.744 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -7.346 -1.111 -2.501 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -6.362 -1.169 -1.328 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 -0.305 0.895 -3.075 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -0.783 -0.336 -3.785 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -1.708 -0.166 -4.811 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -1.994 -1.329 -5.353 0.00 0.00 +0.156 A ATOM 53 S LIG 1 -1.198 -2.690 -4.687 0.00 0.00 -0.084 S ATOM 54 C LIG 1 -0.380 -1.647 -3.599 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21