REMARK Name = BDB011797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.404 1.351 0.294 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.329 0.473 -0.331 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.043 0.684 -1.492 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.212 -0.514 0.481 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.323 -0.869 1.765 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -1.714 -0.935 2.040 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.128 -1.323 3.331 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.215 -1.651 4.332 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.141 -1.610 4.059 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -2.732 -0.699 1.049 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -3.853 -1.553 0.987 0.00 0.00 +0.220 C ATOM 12 O LIG 1 -3.926 -2.624 1.592 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 0.579 -1.231 2.789 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.692 0.546 0.278 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -2.132 3.698 -0.077 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.501 2.565 -0.523 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -0.957 2.566 -1.382 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -2.777 3.705 0.972 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -2.056 4.927 -1.022 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -0.619 5.246 -1.425 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -3.357 6.974 -1.214 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -2.620 6.099 -0.316 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -3.255 5.749 0.411 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 1.422 -1.177 -0.004 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 2.788 -0.495 0.159 0.00 0.00 +0.020 A ATOM 26 C LIG 1 3.937 -1.208 -0.344 0.00 0.00 -0.010 A ATOM 27 C LIG 1 5.224 -0.628 -0.222 0.00 0.00 -0.017 A ATOM 28 C LIG 1 6.368 -1.294 -0.699 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.272 -2.548 -1.310 0.00 0.00 +0.060 A ATOM 30 C LIG 1 5.017 -3.136 -1.444 0.00 0.00 +0.015 A ATOM 31 C LIG 1 5.366 0.622 0.381 0.00 0.00 +0.012 A ATOM 32 C LIG 1 4.259 1.313 0.864 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.876 -2.478 -0.971 0.00 0.00 +0.010 A ATOM 34 C LIG 1 2.973 0.775 0.759 0.00 0.00 +0.125 A BRANCH 29 35 ATOM 35 C LIG 1 7.457 -3.284 -1.827 0.00 0.00 +0.339 C ATOM 36 O LIG 1 7.388 -4.383 -2.356 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.593 -2.571 -1.625 0.00 0.00 -0.464 OA ATOM 38 C LIG 1 9.775 -3.218 -2.099 0.00 0.00 +0.280 C ENDBRANCH 35 37 ENDBRANCH 29 35 BRANCH 34 39 ATOM 39 O LIG 1 1.870 1.425 1.242 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 2.007 2.770 1.684 0.00 0.00 +0.277 C ENDBRANCH 34 39 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 41 ATOM 41 C LIG 1 -5.008 -1.099 0.092 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 C LIG 1 -6.204 -2.058 0.087 0.00 0.00 +0.010 C BRANCH 42 43 ATOM 43 C LIG 1 -5.981 -3.375 -0.670 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -5.789 -3.184 -2.175 0.00 0.00 +0.077 C BRANCH 44 45 ATOM 45 N LIG 1 -5.677 -4.471 -2.855 0.00 0.00 -0.330 NA ATOM 46 H LIG 1 -4.902 -4.998 -2.453 0.00 0.00 +0.118 HD ATOM 47 H LIG 1 -6.511 -5.028 -2.669 0.00 0.00 +0.118 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 11 41 TORSDOF 13