REMARK Name = BDB034782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.135 1.512 0.824 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -1.252 2.097 0.200 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.058 1.296 -0.586 0.00 0.00 +0.072 A ATOM 4 N LIG 1 -3.216 1.611 -1.312 0.00 0.00 -0.292 N ATOM 5 C LIG 1 -3.716 0.433 -1.910 0.00 0.00 +0.330 A ATOM 6 N LIG 1 -2.800 -0.592 -1.585 0.00 0.00 -0.292 N ATOM 7 O LIG 1 -4.748 0.318 -2.552 0.00 0.00 -0.246 OA ATOM 8 C LIG 1 -1.804 -0.065 -0.753 0.00 0.00 +0.070 A ATOM 9 C LIG 1 -0.741 -0.679 -0.132 0.00 0.00 +0.030 A ATOM 10 C LIG 1 0.086 0.123 0.667 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.668 2.317 1.663 0.00 0.00 -0.298 N ATOM 12 H LIG 1 0.447 3.306 1.588 0.00 0.00 +0.154 HD BRANCH 11 15 ATOM 13 C LIG 1 4.066 1.042 1.838 0.00 0.00 +0.220 A ATOM 14 N LIG 1 2.783 1.192 1.468 0.00 0.00 -0.198 NA ATOM 15 C LIG 1 2.032 2.162 2.033 0.00 0.00 +0.147 A ATOM 16 C LIG 1 2.563 3.001 3.002 0.00 0.00 +0.099 A ATOM 17 CL LIG 1 1.671 4.263 3.754 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 3.876 2.781 3.333 0.00 0.00 +0.137 A ATOM 19 N LIG 1 4.636 1.821 2.772 0.00 0.00 -0.221 NA BRANCH 13 26 ATOM 20 C LIG 1 5.199 -0.453 -1.893 0.00 0.00 +0.009 C ATOM 21 C LIG 1 5.164 -1.410 -0.692 0.00 0.00 +0.015 C ATOM 22 C LIG 1 6.604 -1.630 -0.135 0.00 0.00 +0.102 C ATOM 23 C LIG 1 6.593 -1.678 1.413 0.00 0.00 +0.015 C ATOM 24 C LIG 1 7.968 -1.921 2.041 0.00 0.00 +0.009 C ATOM 25 C LIG 1 6.012 -0.364 1.974 0.00 0.00 +0.111 C ATOM 26 N LIG 1 4.843 0.073 1.219 0.00 0.00 -0.299 N ATOM 27 C LIG 1 4.173 -0.895 0.369 0.00 0.00 +0.111 C BRANCH 22 28 ATOM 28 C LIG 1 7.208 -2.881 -0.764 0.00 0.00 +0.393 C ATOM 29 F LIG 1 8.514 -3.019 -0.453 0.00 0.00 -0.170 F ATOM 30 F LIG 1 6.564 -3.995 -0.350 0.00 0.00 -0.170 F ATOM 31 F LIG 1 7.129 -2.842 -2.112 0.00 0.00 -0.170 F ENDBRANCH 22 28 ENDBRANCH 13 26 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 -2.969 -1.983 -1.930 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 C LIG 1 -3.847 -2.709 -0.906 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -4.114 -4.187 -1.244 0.00 0.00 +0.062 C ATOM 35 C LIG 1 -2.832 -5.022 -1.238 0.00 0.00 +0.041 C ATOM 36 C LIG 1 -5.117 -4.778 -0.249 0.00 0.00 +0.041 C BRANCH 34 37 ATOM 37 O LIG 1 -4.680 -4.285 -2.551 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -5.499 -3.757 -2.569 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 6 32 BRANCH 4 39 ATOM 39 C LIG 1 -3.888 2.888 -1.323 0.00 0.00 +0.130 C BRANCH 39 40 ATOM 40 C LIG 1 -4.937 2.980 -0.210 0.00 0.00 +0.056 C BRANCH 40 41 ATOM 41 C LIG 1 -5.561 4.378 -0.056 0.00 0.00 +0.062 C ATOM 42 C LIG 1 -6.614 4.362 1.058 0.00 0.00 +0.041 C ATOM 43 C LIG 1 -6.192 4.890 -1.352 0.00 0.00 +0.041 C BRANCH 41 44 ATOM 44 O LIG 1 -4.531 5.300 0.314 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 -4.284 5.121 1.238 0.00 0.00 +0.210 HD ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 4 39 TORSDOF 12