REMARK Name = BDB037505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.673 -0.912 1.234 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.368 -1.124 0.859 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.491 -2.180 1.140 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.861 -2.013 0.770 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.335 -0.591 0.382 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.319 0.146 -0.513 0.00 0.00 +0.084 C ATOM 7 O LIG 1 1.682 -2.939 0.822 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.042 -0.037 0.066 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.202 0.786 -0.003 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.193 0.214 0.698 0.00 0.00 -0.165 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.278 -0.325 -1.966 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.150 -1.604 -2.368 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.120 -1.979 -3.714 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.340 -1.084 -4.669 0.00 0.00 +0.123 A ATOM 15 F LIG 1 0.370 -1.450 -5.957 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.772 0.182 -4.306 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.743 0.558 -2.962 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 5 18 ATOM 18 N LIG 1 2.680 -0.678 -0.191 0.00 0.00 -0.299 N ATOM 19 H LIG 1 3.078 -1.611 -0.250 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 3.476 0.430 -0.334 0.00 0.00 +0.245 C ATOM 21 O LIG 1 3.117 1.555 -0.004 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 4.837 0.205 -0.892 0.00 0.00 +0.037 A ATOM 23 C LIG 1 5.851 1.115 -0.563 0.00 0.00 +0.025 A ATOM 24 C LIG 1 7.150 0.955 -1.073 0.00 0.00 +0.056 A ATOM 25 C LIG 1 7.418 -0.135 -1.915 0.00 0.00 +0.012 A ATOM 26 C LIG 1 6.405 -1.033 -2.259 0.00 0.00 +0.001 A ATOM 27 C LIG 1 5.115 -0.862 -1.754 0.00 0.00 +0.013 A BRANCH 24 28 ATOM 28 C LIG 1 8.242 1.922 -0.688 0.00 0.00 +0.417 C ATOM 29 F LIG 1 8.787 1.628 0.525 0.00 0.00 -0.166 F ATOM 30 F LIG 1 7.808 3.210 -0.602 0.00 0.00 -0.166 F ATOM 31 F LIG 1 9.281 1.939 -1.570 0.00 0.00 -0.166 F ENDBRANCH 24 28 ENDBRANCH 20 22 ENDBRANCH 5 18 BRANCH 9 32 ATOM 32 C LIG 1 -2.357 2.059 -0.754 0.00 0.00 +0.268 C ATOM 33 N LIG 1 -3.474 2.888 -0.539 0.00 0.00 -0.284 N ATOM 34 C LIG 1 -3.729 3.930 -1.525 0.00 0.00 +0.133 C ATOM 35 O LIG 1 -1.498 2.393 -1.573 0.00 0.00 -0.268 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.392 2.783 0.618 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -4.803 4.155 1.174 0.00 0.00 +0.044 C BRANCH 36 38 ATOM 38 C LIG 1 -5.609 2.002 0.289 0.00 0.00 +0.085 C ATOM 39 N LIG 1 -6.589 1.427 0.044 0.00 0.00 -0.195 NA ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 9 32 BRANCH 3 40 ATOM 40 C LIG 1 -0.872 -3.507 1.613 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -0.666 -3.666 3.111 0.00 0.00 +0.025 C ENDBRANCH 3 40 BRANCH 1 42 ATOM 42 C LIG 1 -3.516 -1.589 2.203 0.00 0.00 +0.145 C BRANCH 42 44 ATOM 43 C LIG 1 -4.322 -1.655 4.588 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -3.477 -0.906 3.570 0.00 0.00 +0.020 C ENDBRANCH 42 44 ENDBRANCH 1 42 TORSDOF 10