REMARK Name = BDB041635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.602 -2.509 -1.236 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.461 -3.050 -0.611 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.323 -2.326 -0.300 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.674 -3.306 -0.075 0.00 0.00 +0.066 A ATOM 5 N LIG 1 0.170 -4.542 -0.157 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 2.128 -3.129 0.172 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.295 -0.838 -0.422 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.743 -0.310 -0.370 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.175 -4.369 -0.268 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -2.605 -1.104 -1.384 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -3.265 -0.520 -2.250 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.579 -0.291 0.694 0.00 0.00 -0.036 A ATOM 13 C LIG 1 1.754 0.415 0.368 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.590 0.949 1.361 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.242 0.773 2.699 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.076 0.085 3.040 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.249 -0.441 2.049 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.747 1.631 0.930 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.876 1.696 -0.069 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.689 2.262 1.713 0.00 0.00 +0.244 C ATOM 21 O LIG 1 4.679 2.391 2.930 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 5.788 2.883 0.928 0.00 0.00 +0.011 C ATOM 23 C LIG 1 6.529 4.055 1.488 0.00 0.00 +0.040 C ATOM 24 C LIG 1 7.327 4.548 0.282 0.00 0.00 +0.009 C ATOM 25 C LIG 1 7.439 3.355 -0.665 0.00 0.00 +0.028 C ATOM 26 C LIG 1 6.294 2.489 -0.249 0.00 0.00 -0.018 C ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 27 ATOM 27 C LIG 1 -2.044 -5.441 0.071 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -3.348 -5.195 0.518 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -4.181 -6.261 0.865 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.712 -7.572 0.785 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.404 -7.820 0.374 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -1.566 -6.759 0.027 0.00 0.00 +0.028 A ENDBRANCH 9 27 BRANCH 8 33 ATOM 33 N LIG 1 -1.827 1.123 -0.686 0.00 0.00 -0.299 N ATOM 34 H LIG 1 -1.774 1.348 -1.673 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.624 1.952 0.077 0.00 0.00 +0.245 C ATOM 36 O LIG 1 -3.171 1.602 1.115 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.825 3.330 -0.449 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -1.857 3.966 -1.238 0.00 0.00 +0.025 A ATOM 39 C LIG 1 -2.072 5.268 -1.720 0.00 0.00 +0.056 A ATOM 40 C LIG 1 -3.263 5.931 -1.381 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -4.221 5.305 -0.582 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.001 4.010 -0.114 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 -1.021 5.962 -2.551 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -0.231 5.091 -3.240 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.545 6.804 -3.484 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.175 6.715 -1.796 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 8 33 BRANCH 1 48 ATOM 47 C LIG 1 -4.939 -3.103 -1.903 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -3.447 -3.273 -2.162 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8