REMARK Name = BDB041746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.049 1.057 0.007 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.176 0.134 -0.105 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.456 0.830 0.420 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.299 0.178 1.046 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.667 2.178 0.052 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.569 2.885 -0.485 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.495 4.187 -0.985 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.384 4.334 -1.752 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 0.419 3.328 -1.389 0.00 0.00 +0.066 A ATOM 10 C LIG 1 1.830 3.346 -1.858 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -0.284 2.371 -0.615 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 3.557 -0.384 -0.326 0.00 0.00 +0.048 A ATOM 13 C LIG 1 2.435 0.274 0.177 0.00 0.00 +0.028 A ATOM 14 C LIG 1 1.294 0.464 -0.623 0.00 0.00 -0.036 A ATOM 15 C LIG 1 1.324 -0.009 -1.946 0.00 0.00 +0.004 A ATOM 16 C LIG 1 2.458 -0.647 -2.453 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.571 -0.845 -1.639 0.00 0.00 +0.024 A BRANCH 12 18 ATOM 18 N LIG 1 4.661 -0.689 0.530 0.00 0.00 -0.217 N ATOM 19 H LIG 1 4.934 0.087 1.133 0.00 0.00 +0.174 HD BRANCH 18 20 ATOM 20 S LIG 1 4.459 -2.057 1.537 0.00 0.00 +0.065 S ATOM 21 O LIG 1 3.198 -1.897 2.237 0.00 0.00 -0.151 OA ATOM 22 O LIG 1 5.687 -2.140 2.304 0.00 0.00 -0.151 OA BRANCH 20 25 ATOM 23 C LIG 1 5.396 -5.023 -1.132 0.00 0.00 +0.036 C ATOM 24 C LIG 1 5.415 -3.855 -0.201 0.00 0.00 -0.010 C ATOM 25 C LIG 1 4.339 -3.431 0.484 0.00 0.00 +0.152 C ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 26 ATOM 26 C LIG 1 -2.259 5.346 -0.695 0.00 0.00 +0.067 A ATOM 27 C LIG 1 -2.381 6.353 -1.663 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -3.113 7.507 -1.381 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.699 7.673 -0.128 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.534 6.697 0.855 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.806 5.539 0.577 0.00 0.00 +0.028 A ENDBRANCH 7 26 BRANCH 2 32 ATOM 32 N LIG 1 -0.969 -1.132 0.611 0.00 0.00 -0.299 N ATOM 33 H LIG 1 -1.216 -1.152 1.593 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -0.900 -2.331 -0.062 0.00 0.00 +0.245 C ATOM 35 O LIG 1 -0.971 -2.441 -1.280 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -0.752 -3.541 0.786 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -1.357 -4.734 0.369 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -1.231 -5.902 1.136 0.00 0.00 +0.056 A ATOM 39 C LIG 1 -0.464 -5.861 2.312 0.00 0.00 +0.012 A ATOM 40 C LIG 1 0.157 -4.677 2.717 0.00 0.00 +0.001 A ATOM 41 C LIG 1 0.014 -3.517 1.956 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 -1.875 -7.193 0.693 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -2.433 -7.883 1.728 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.981 -8.046 0.116 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.872 -7.019 -0.217 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 2 32 BRANCH 5 46 ATOM 46 C LIG 1 -4.066 2.616 0.014 0.00 0.00 +0.112 C ATOM 47 C LIG 1 -4.713 2.800 1.383 0.00 0.00 +0.025 C ENDBRANCH 5 46 TORSDOF 9