REMARK Name = BDB004289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.592 -0.689 0.100 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.416 -1.863 0.014 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.573 -0.817 0.113 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -2.081 -0.529 1.537 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.004 -1.661 2.003 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -4.099 -1.865 1.044 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.626 -2.193 -0.314 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -2.746 -1.059 -0.847 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.546 0.232 -0.414 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.300 -1.161 1.167 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.487 -0.112 2.079 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.702 0.581 2.184 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.798 0.237 1.386 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.639 -0.822 0.488 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.421 -1.508 0.395 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.094 1.033 1.490 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.168 2.193 0.462 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.536 2.871 0.604 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.659 2.004 0.436 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.577 0.790 1.063 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.782 0.087 1.147 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -12.813 -1.154 1.768 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.658 -1.704 2.304 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.454 -1.003 2.217 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.389 0.243 1.564 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.800 1.856 -0.985 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.665 1.186 -1.863 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.269 0.879 -3.169 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.001 1.236 -3.619 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.126 1.897 -2.763 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.521 2.204 -1.458 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -13.971 -1.864 1.878 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -14.689 -1.332 1.501 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.831 -0.835 -0.781 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.393 -0.216 0.664 0.00 0.00 -0.282 N ATOM 36 C LIG 1 11.214 0.392 -0.567 0.00 0.00 +0.248 C ATOM 37 O LIG 1 12.063 0.751 -1.359 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.768 0.487 -0.788 0.00 0.00 +0.045 A ATOM 39 C LIG 1 9.125 -0.126 0.282 0.00 0.00 -0.016 A ATOM 40 C LIG 1 7.740 -0.193 0.328 0.00 0.00 +0.032 A ATOM 41 C LIG 1 6.982 0.368 -0.716 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.592 0.337 -0.709 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.909 1.037 -1.812 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.516 0.390 -2.025 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.616 0.409 -0.839 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.380 0.670 0.402 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.745 0.920 -3.089 0.00 0.00 +0.252 C ATOM 48 O LIG 1 7.048 1.489 -2.912 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.794 0.043 0.487 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.688 0.951 -1.814 0.00 0.00 +0.142 A ATOM 51 C LIG 1 9.082 1.035 -1.849 0.00 0.00 +0.061 A ATOM 52 C LIG 1 10.132 -0.662 1.242 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 16.171 -0.213 -1.005 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 15.127 -0.299 -0.362 0.00 0.00 +0.219 C ATOM 55 N LIG 1 14.433 -1.481 -0.320 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.803 -2.217 -0.903 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.264 -1.764 0.339 0.00 0.00 +0.240 C ATOM 58 O LIG 1 12.700 -2.849 0.185 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.671 -0.657 1.211 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.663 0.454 1.545 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.549 0.874 0.387 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7