REMARK Name = BDB041623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.508 -0.443 1.021 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.941 0.445 -0.169 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.928 -0.287 -1.124 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.841 0.338 -1.680 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.657 -1.636 -1.437 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.681 -2.289 -0.672 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.077 -3.533 -0.859 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.545 -3.978 0.319 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.541 -2.907 1.112 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.177 -1.804 0.517 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.109 0.669 1.810 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.006 0.161 1.123 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.273 0.092 1.735 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.405 0.569 3.048 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.307 1.079 3.739 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.944 1.120 3.128 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.474 0.660 1.163 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.447 2.209 0.978 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.154 1.934 1.325 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.570 2.759 1.267 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.783 3.360 0.707 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.603 0.298 1.961 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.429 1.094 0.889 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.183 1.050 -0.421 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 7.074 -0.113 -0.564 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 7.750 -0.169 -1.909 0.00 0.00 +0.085 C ATOM 27 C LIG 1 8.826 0.810 -1.365 0.00 0.00 +0.042 C ATOM 28 C LIG 1 8.329 -1.584 -2.102 0.00 0.00 +0.178 C ATOM 29 O LIG 1 9.402 -1.832 -1.166 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 9.171 -1.230 0.128 0.00 0.00 +0.178 C ATOM 31 C LIG 1 8.459 0.130 -0.016 0.00 0.00 +0.085 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -1.820 -4.260 -2.056 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -1.477 -5.618 -1.973 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -1.198 -6.345 -3.134 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.238 -5.716 -4.379 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.546 -4.359 -4.465 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.829 -3.626 -3.309 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.488 1.772 0.164 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -3.447 2.450 -0.585 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.444 1.970 1.134 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -4.726 1.171 2.020 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.154 3.271 1.083 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -5.380 3.957 2.284 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -6.059 5.187 2.282 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -6.530 5.698 1.060 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -6.323 5.002 -0.136 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.637 3.786 -0.127 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -6.307 5.920 3.580 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -5.263 5.824 4.449 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.396 5.449 4.245 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -6.520 7.256 3.409 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.668 -2.340 -2.240 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -5.901 -2.697 -1.417 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11