REMARK Name = BDB054635 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.156 1.526 -0.582 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.701 0.715 -0.203 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.673 2.007 -1.769 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.350 1.693 -2.040 0.00 0.00 -0.285 N ATOM 5 C LIG 1 0.535 0.961 -1.128 0.00 0.00 +0.115 C ATOM 6 C LIG 1 1.941 0.709 -1.697 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.561 2.021 -2.213 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.565 2.924 -2.947 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.253 2.218 -3.262 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.373 2.678 -2.524 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.528 1.755 -0.149 0.00 0.00 +0.124 C BRANCH 11 12 ATOM 12 C LIG 1 -4.571 0.761 -0.736 0.00 0.00 +0.071 C BRANCH 12 14 ATOM 13 C LIG 1 -5.747 2.003 -2.470 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -4.790 0.939 -2.186 0.00 0.00 -0.315 NA ATOM 15 H LIG 1 -3.899 1.219 -2.615 0.00 0.00 +0.122 HD ENDBRANCH 12 14 BRANCH 12 16 ATOM 16 C LIG 1 -4.180 -0.722 -0.525 0.00 0.00 +0.026 C BRANCH 16 17 ATOM 17 C LIG 1 -3.959 -1.150 0.944 0.00 0.00 +0.016 C ATOM 18 C LIG 1 -3.534 -2.629 1.020 0.00 0.00 +0.163 C ATOM 19 O LIG 1 -4.671 -3.469 1.180 0.00 0.00 -0.379 OA ATOM 20 C LIG 1 -5.300 -3.313 2.454 0.00 0.00 +0.160 C ATOM 21 C LIG 1 -5.281 -1.873 2.963 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -5.211 -0.893 1.802 0.00 0.00 +0.008 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.839 0.017 -0.639 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 4.199 -0.364 -1.203 0.00 0.00 -0.017 A ATOM 25 C LIG 1 5.357 0.269 -0.725 0.00 0.00 +0.026 A ATOM 26 C LIG 1 6.608 -0.076 -1.236 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 8.020 0.706 -0.639 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 6.724 -1.051 -2.225 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.581 -1.690 -2.703 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.327 -1.351 -2.193 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 2.165 -1.173 -0.184 0.00 0.00 -0.370 OA BRANCH 31 32 ATOM 32 C LIG 1 2.637 -1.642 1.083 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 1.931 -0.927 2.242 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 N LIG 1 2.740 -0.863 3.436 0.00 0.00 -0.279 N ATOM 35 H LIG 1 2.652 -1.554 4.168 0.00 0.00 +0.152 HD ATOM 36 C LIG 1 3.779 0.011 3.552 0.00 0.00 +0.400 C ATOM 37 O LIG 1 4.088 0.846 2.715 0.00 0.00 -0.226 OA BRANCH 36 38 ATOM 38 O LIG 1 4.417 -0.208 4.725 0.00 0.00 -0.454 OA ATOM 39 C LIG 1 5.539 0.649 4.942 0.00 0.00 +0.282 C ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 6 23 TORSDOF 12