REMARK Name = BDB041804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.414 0.996 0.306 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.519 1.411 -0.686 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.801 0.325 -1.754 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.100 0.674 -2.903 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.870 -1.023 -1.337 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.299 -1.326 -0.089 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.280 -2.521 0.631 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.280 -2.504 1.558 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -0.929 -1.217 1.659 0.00 0.00 +0.066 A ATOM 10 C LIG 1 0.046 -0.784 2.690 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -1.541 -0.442 0.651 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.887 0.688 -1.699 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.622 0.381 -1.173 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.015 1.235 -0.255 0.00 0.00 -0.037 A ATOM 15 C LIG 1 0.642 2.423 0.111 0.00 0.00 +0.004 A ATOM 16 C LIG 1 1.895 2.740 -0.411 0.00 0.00 +0.001 A ATOM 17 C LIG 1 2.514 1.877 -1.311 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.564 -0.238 -2.678 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.988 -0.668 -2.740 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.779 -0.773 -2.106 0.00 0.00 -0.307 N ATOM 21 H LIG 1 3.694 -1.290 -1.247 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 5.132 -0.151 -3.842 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 7.144 -1.757 -2.718 0.00 0.00 +0.019 C ATOM 24 C LIG 1 6.149 -1.230 -1.981 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.154 -1.100 -0.475 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.491 -1.102 0.136 0.00 0.00 -0.290 NA ATOM 27 C LIG 1 8.220 0.191 -0.037 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.690 -0.070 0.356 0.00 0.00 +0.179 C ATOM 29 O LIG 1 9.640 -0.226 1.802 0.00 0.00 -0.374 OA ATOM 30 C LIG 1 8.235 -0.047 2.124 0.00 0.00 +0.134 C ATOM 31 C LIG 1 7.789 1.026 1.154 0.00 0.00 +0.054 C ATOM 32 C LIG 1 7.454 -1.272 1.615 0.00 0.00 +0.116 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 33 ATOM 33 C LIG 1 -3.183 -3.619 0.619 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -2.761 -4.865 1.103 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -3.643 -5.949 1.106 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.950 -5.787 0.649 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.386 -4.540 0.207 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.508 -3.453 0.201 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.807 1.738 -0.047 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.638 1.444 -0.544 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.916 2.859 0.750 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -2.957 3.561 1.048 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -5.284 3.211 1.220 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -5.552 4.546 1.548 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -6.821 4.928 2.011 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -7.811 3.944 2.158 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -7.543 2.611 1.841 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -6.282 2.242 1.376 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -7.106 6.360 2.388 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -8.383 6.740 2.094 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -6.947 6.583 3.721 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -6.296 7.255 1.754 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -3.100 -2.028 -2.385 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -4.501 -1.993 -2.987 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11