REMARK Name = BDB040685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.563 -3.102 1.448 0.00 0.00 -0.215 N ATOM 2 C LIG 1 -0.989 -2.129 2.217 0.00 0.00 +0.252 C ATOM 3 O LIG 1 -1.526 -1.095 2.589 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 0.467 -2.534 2.470 0.00 0.00 +0.141 C ATOM 5 C LIG 1 1.443 -1.600 1.808 0.00 0.00 -0.009 A ATOM 6 C LIG 1 2.009 -0.750 2.765 0.00 0.00 -0.008 A ATOM 7 C LIG 1 2.925 0.229 2.408 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.286 0.362 1.059 0.00 0.00 -0.015 A ATOM 9 C LIG 1 2.700 -0.494 0.101 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.436 -1.029 4.122 0.00 0.00 +0.199 C ATOM 11 F LIG 1 2.348 -1.028 5.126 0.00 0.00 -0.240 F ATOM 12 C LIG 1 1.775 -1.477 0.469 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.876 -2.446 3.942 0.00 0.00 +0.082 C ATOM 14 N LIG 1 0.472 -3.864 1.932 0.00 0.00 -0.281 N ATOM 15 H LIG 1 1.306 -4.394 1.716 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 -0.681 -4.114 1.218 0.00 0.00 +0.310 C ATOM 17 O LIG 1 -0.840 -5.089 0.504 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 18 ATOM 18 C LIG 1 4.237 1.387 0.661 0.00 0.00 +0.020 A ATOM 19 C LIG 1 5.076 1.317 -0.432 0.00 0.00 +0.117 A ATOM 20 N LIG 1 5.809 2.474 -0.438 0.00 0.00 -0.268 N ATOM 21 N LIG 1 5.508 3.292 0.588 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 4.558 2.631 1.252 0.00 0.00 +0.142 A BRANCH 20 23 ATOM 23 C LIG 1 6.855 2.855 -1.420 0.00 0.00 +0.107 C ATOM 24 C LIG 1 6.513 2.550 -2.890 0.00 0.00 +0.027 C ATOM 25 C LIG 1 7.457 1.336 -2.841 0.00 0.00 +0.004 C ATOM 26 C LIG 1 8.023 1.855 -1.508 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 8 18 BRANCH 1 27 ATOM 27 C LIG 1 -2.834 -2.946 0.776 0.00 0.00 +0.213 C BRANCH 27 29 ATOM 28 N LIG 1 -3.618 -1.272 -0.975 0.00 0.00 -0.278 N ATOM 29 C LIG 1 -2.598 -2.090 -0.477 0.00 0.00 +0.235 C ATOM 30 O LIG 1 -1.505 -2.152 -1.056 0.00 0.00 -0.274 OA BRANCH 28 34 ATOM 31 C LIG 1 -5.947 1.856 1.133 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -5.052 0.964 0.405 0.00 0.00 -0.301 NA ATOM 33 C LIG 1 -5.758 0.287 -0.703 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -4.995 -1.030 -0.314 0.00 0.00 +0.158 C ATOM 35 C LIG 1 -4.922 -0.340 1.091 0.00 0.00 +0.120 C BRANCH 34 36 ATOM 36 C LIG 1 -5.938 -2.209 -0.459 0.00 0.00 +0.413 C ATOM 37 F LIG 1 -6.160 -2.487 -1.764 0.00 0.00 -0.168 F ATOM 38 F LIG 1 -5.421 -3.320 0.116 0.00 0.00 -0.168 F ATOM 39 F LIG 1 -7.136 -1.980 0.128 0.00 0.00 -0.168 F ENDBRANCH 34 36 ENDBRANCH 28 34 BRANCH 28 40 ATOM 40 C LIG 1 -3.359 -0.643 -2.284 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 C LIG 1 -2.829 0.777 -2.224 0.00 0.00 +0.059 A ATOM 42 N LIG 1 -3.463 1.692 -3.010 0.00 0.00 -0.255 NA ATOM 43 C LIG 1 -3.002 2.966 -2.975 0.00 0.00 +0.149 A ATOM 44 C LIG 1 -1.929 3.373 -2.205 0.00 0.00 +0.141 A ATOM 45 F LIG 1 -1.522 4.647 -2.219 0.00 0.00 -0.204 F ATOM 46 C LIG 1 -1.277 2.436 -1.423 0.00 0.00 +0.042 A ATOM 47 C LIG 1 -1.728 1.117 -1.433 0.00 0.00 +0.028 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 8