REMARK Name = BDB043749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.420 -0.638 -2.025 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.736 -0.177 -1.315 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.782 0.313 -2.201 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.464 -0.523 -0.895 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.185 -0.751 0.282 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.786 0.233 -0.366 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.375 1.563 0.332 0.00 0.00 +0.146 C BRANCH 7 8 ATOM 8 O LIG 1 -3.144 2.518 -0.723 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.606 3.243 -0.342 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.443 2.124 1.262 0.00 0.00 +0.160 C BRANCH 10 11 ATOM 11 P LIG 1 -3.870 3.484 2.276 0.00 0.00 +0.335 P ATOM 12 O LIG 1 -4.900 4.035 3.215 0.00 0.00 -0.258 OA BRANCH 11 14 ATOM 13 C LIG 1 -2.683 2.066 4.095 0.00 0.00 +0.204 C ATOM 14 O LIG 1 -2.534 2.947 2.999 0.00 0.00 -0.311 OA ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 O LIG 1 -3.281 4.565 1.230 0.00 0.00 -0.311 OA ATOM 16 C LIG 1 -4.212 5.447 0.630 0.00 0.00 +0.204 C ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -4.184 -0.899 0.606 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.540 -2.245 -0.066 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.762 -3.315 1.018 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.180 -4.657 0.425 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.418 -4.516 -0.454 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.208 -3.473 -1.546 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.779 -2.125 -0.970 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.892 -0.773 -1.386 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.016 -1.596 -0.807 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.643 0.341 -1.075 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.382 1.463 -1.510 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.787 0.082 -0.081 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.790 1.121 -0.267 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.490 2.081 -0.377 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.111 0.861 -0.434 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.607 -0.253 -0.474 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.772 2.034 -0.552 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 7.218 2.056 -0.668 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.893 1.416 0.552 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.677 1.417 -1.983 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.584 3.549 -0.690 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 2.204 0.102 1.342 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 3.203 -0.263 2.415 0.00 0.00 -0.045 A ATOM 40 C LIG 1 3.917 0.735 3.091 0.00 0.00 +0.004 A ATOM 41 C LIG 1 4.848 0.396 4.075 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.068 -0.941 4.397 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.366 -1.942 3.727 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.442 -1.606 2.737 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.756 -1.835 -2.918 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.151 -1.976 -4.093 0.00 0.00 +0.061 A ATOM 47 N LIG 1 0.688 -3.203 -4.410 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 1.438 -2.998 -5.468 0.00 0.00 +0.196 A ATOM 49 N LIG 1 1.402 -1.691 -5.861 0.00 0.00 -0.351 N ATOM 50 H LIG 1 1.903 -1.293 -6.643 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.571 -1.027 -5.002 0.00 0.00 +0.107 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19