REMARK Name = BDB040668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.439 -1.655 -1.453 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.427 -2.008 -0.452 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.121 -2.236 0.710 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 1.835 -2.039 -1.053 0.00 0.00 +0.138 C ATOM 5 C LIG 1 2.809 -1.054 -0.472 0.00 0.00 -0.012 A ATOM 6 C LIG 1 4.072 -1.642 -0.336 0.00 0.00 -0.041 A ATOM 7 C LIG 1 5.155 -0.920 0.144 0.00 0.00 +0.012 A ATOM 8 C LIG 1 4.973 0.422 0.512 0.00 0.00 -0.012 A ATOM 9 C LIG 1 3.696 1.006 0.368 0.00 0.00 +0.009 A ATOM 10 C LIG 1 4.061 -3.059 -0.818 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.611 0.274 -0.129 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.558 -3.377 -0.829 0.00 0.00 +0.045 C ATOM 13 N LIG 1 1.554 -1.766 -2.438 0.00 0.00 -0.281 N ATOM 14 H LIG 1 2.240 -1.452 -3.111 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 0.230 -1.434 -2.617 0.00 0.00 +0.310 C ATOM 16 O LIG 1 -0.236 -1.004 -3.658 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 C LIG 1 6.077 1.221 1.017 0.00 0.00 +0.056 A ATOM 18 C LIG 1 7.162 0.757 1.727 0.00 0.00 +0.219 A ATOM 19 F LIG 1 7.411 -0.510 2.090 0.00 0.00 -0.184 F ATOM 20 N LIG 1 7.945 1.832 2.016 0.00 0.00 -0.241 N ATOM 21 C LIG 1 9.183 1.823 2.751 0.00 0.00 +0.175 C ATOM 22 N LIG 1 7.452 2.993 1.542 0.00 0.00 -0.177 NA ATOM 23 C LIG 1 6.317 2.618 0.941 0.00 0.00 +0.145 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.836 -1.348 -1.256 0.00 0.00 +0.213 C BRANCH 24 26 ATOM 25 N LIG 1 -3.265 0.669 -0.762 0.00 0.00 -0.279 N ATOM 26 C LIG 1 -1.978 0.127 -0.843 0.00 0.00 +0.235 C ATOM 27 O LIG 1 -0.993 0.806 -0.540 0.00 0.00 -0.274 OA BRANCH 25 31 ATOM 28 C LIG 1 -4.131 3.149 2.650 0.00 0.00 +0.105 C ATOM 29 N LIG 1 -3.830 3.395 1.243 0.00 0.00 -0.301 NA ATOM 30 C LIG 1 -2.627 2.644 0.826 0.00 0.00 +0.120 C ATOM 31 C LIG 1 -3.392 2.180 -0.448 0.00 0.00 +0.158 C ATOM 32 C LIG 1 -4.666 2.557 0.366 0.00 0.00 +0.120 C BRANCH 31 33 ATOM 33 C LIG 1 -3.182 3.044 -1.682 0.00 0.00 +0.413 C ATOM 34 F LIG 1 -1.962 2.847 -2.233 0.00 0.00 -0.168 F ATOM 35 F LIG 1 -3.317 4.368 -1.442 0.00 0.00 -0.168 F ATOM 36 F LIG 1 -4.103 2.712 -2.627 0.00 0.00 -0.168 F ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 25 37 ATOM 37 C LIG 1 -4.428 0.028 -1.389 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 C LIG 1 -4.950 -1.183 -0.646 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -5.590 -2.204 -1.371 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -6.105 -3.324 -0.717 0.00 0.00 +0.038 A ATOM 41 C LIG 1 -5.994 -3.424 0.664 0.00 0.00 +0.123 A ATOM 42 F LIG 1 -6.489 -4.499 1.290 0.00 0.00 -0.205 F ATOM 43 C LIG 1 -5.380 -2.422 1.403 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -4.865 -1.300 0.752 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 7