REMARK Name = BDB041744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.694 -1.285 -1.391 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.743 -1.302 -0.351 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.830 -0.285 -0.130 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.356 -0.502 1.172 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -0.888 -1.597 1.718 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.654 0.784 -1.151 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.059 1.177 -1.642 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.509 -2.221 0.674 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.810 -0.087 -2.152 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.614 0.013 -3.085 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.306 1.831 -0.611 0.00 0.00 -0.036 A ATOM 12 C LIG 1 1.691 1.530 -0.606 0.00 0.00 +0.030 A ATOM 13 C LIG 1 2.639 2.440 -0.131 0.00 0.00 +0.070 A ATOM 14 C LIG 1 2.191 3.677 0.338 0.00 0.00 +0.145 A ATOM 15 F LIG 1 3.080 4.572 0.798 0.00 0.00 -0.204 F ATOM 16 C LIG 1 0.842 4.007 0.335 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -0.096 3.089 -0.140 0.00 0.00 +0.007 A BRANCH 13 18 ATOM 18 N LIG 1 4.030 2.201 -0.092 0.00 0.00 -0.280 N ATOM 19 H LIG 1 4.574 2.967 0.290 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.697 1.064 -0.489 0.00 0.00 +0.241 C ATOM 21 O LIG 1 4.202 0.044 -0.952 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.170 1.192 -0.301 0.00 0.00 +0.064 C ATOM 23 C LIG 1 6.973 0.130 -0.474 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 8.466 0.171 -0.329 0.00 0.00 +0.111 C BRANCH 24 25 ATOM 25 N LIG 1 8.928 -0.490 0.899 0.00 0.00 -0.305 NA ATOM 26 C LIG 1 10.339 -0.173 1.137 0.00 0.00 +0.104 C ATOM 27 C LIG 1 8.758 -1.944 0.838 0.00 0.00 +0.104 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 13 18 ENDBRANCH 6 11 BRANCH 8 28 ATOM 28 C LIG 1 -1.699 -3.625 0.739 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -1.619 -4.410 -0.415 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -1.782 -5.794 -0.332 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -2.001 -6.399 0.905 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.038 -5.625 2.064 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -1.874 -4.241 1.986 0.00 0.00 +0.028 A ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 -2.952 1.743 -0.613 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -3.128 1.173 0.204 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.750 2.834 -0.873 0.00 0.00 +0.245 C ATOM 37 O LIG 1 -3.579 3.581 -1.829 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.821 3.120 0.119 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -5.485 2.097 0.809 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -6.493 2.404 1.740 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -6.839 3.748 1.951 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -6.191 4.766 1.251 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -5.189 4.453 0.333 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -7.228 1.304 2.469 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -7.557 1.640 3.746 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -8.393 0.964 1.855 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -6.503 0.154 2.562 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 -3.659 -3.029 -2.904 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.763 -2.266 -1.589 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 10