REMARK Name = BDB037755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.729 -0.914 0.395 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.373 -1.039 0.565 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.622 -2.025 1.222 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.781 -1.933 1.101 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.334 -1.070 -0.061 0.00 0.00 +0.167 C ATOM 6 C LIG 1 0.644 0.318 -0.112 0.00 0.00 +0.057 C ATOM 7 O LIG 1 1.558 -2.569 1.824 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.830 0.070 -0.056 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -1.921 0.831 -0.565 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.076 0.232 -0.233 0.00 0.00 -0.165 NA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 -1.836 2.106 -1.319 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.994 2.772 -1.711 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.388 2.444 -1.397 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.121 3.776 -1.627 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.317 4.435 -2.741 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -2.889 4.048 -2.398 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -0.737 2.598 -1.589 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.941 1.397 -2.288 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -5.414 0.610 -3.001 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 9 11 BRANCH 5 20 ATOM 20 N LIG 1 2.794 -1.010 0.052 0.00 0.00 -0.299 N ATOM 21 H LIG 1 3.189 -1.483 0.860 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 3.587 -0.715 -1.031 0.00 0.00 +0.245 C ATOM 23 O LIG 1 3.137 -0.450 -2.138 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 5.056 -0.758 -0.802 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.617 -0.477 0.452 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.011 -0.506 0.633 0.00 0.00 +0.056 A ATOM 27 C LIG 1 7.832 -0.808 -0.464 0.00 0.00 +0.012 A ATOM 28 C LIG 1 7.276 -1.079 -1.716 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.893 -1.048 -1.886 0.00 0.00 +0.013 A BRANCH 26 30 ATOM 30 C LIG 1 7.627 -0.183 1.972 0.00 0.00 +0.417 C ATOM 31 F LIG 1 8.595 -1.069 2.335 0.00 0.00 -0.166 F ATOM 32 F LIG 1 6.725 -0.179 2.993 0.00 0.00 -0.166 F ATOM 33 F LIG 1 8.216 1.044 1.989 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 22 24 ENDBRANCH 5 20 BRANCH 6 34 ATOM 34 C LIG 1 1.222 1.273 0.927 0.00 0.00 -0.001 C ATOM 35 C LIG 1 0.977 1.126 2.412 0.00 0.00 +0.004 C ATOM 36 C LIG 1 0.405 2.305 1.675 0.00 0.00 +0.004 C ENDBRANCH 6 34 BRANCH 3 37 ATOM 37 C LIG 1 -1.130 -2.974 2.206 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -1.360 -2.328 3.564 0.00 0.00 +0.025 C ENDBRANCH 3 37 BRANCH 1 39 ATOM 39 C LIG 1 -3.808 -1.833 0.710 0.00 0.00 +0.145 C BRANCH 39 41 ATOM 40 C LIG 1 -4.340 -2.662 -1.635 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -3.889 -3.036 -0.231 0.00 0.00 +0.020 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 9