REMARK Name = BDB044172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.722 1.189 -0.841 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.292 0.599 -0.233 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.624 0.944 -0.963 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.337 1.544 -1.772 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.231 -0.077 0.022 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.642 -0.226 -0.346 0.00 0.00 -0.303 N ATOM 7 H LIG 1 -2.927 0.332 -1.146 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -3.584 -0.619 0.570 0.00 0.00 +0.217 C ATOM 9 O LIG 1 -3.288 -1.079 1.671 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.029 -0.538 0.100 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 -5.430 0.864 -0.396 0.00 0.00 +0.048 C BRANCH 11 12 ATOM 12 C LIG 1 -5.148 1.963 0.603 0.00 0.00 -0.047 A ATOM 13 C LIG 1 -5.888 2.053 1.789 0.00 0.00 +0.003 A ATOM 14 C LIG 1 -5.609 3.053 2.722 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -4.592 3.973 2.477 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -3.854 3.897 1.298 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.131 2.898 0.363 0.00 0.00 +0.003 A ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 C LIG 1 -5.253 -1.609 -0.976 0.00 0.00 +0.088 C BRANCH 18 19 ATOM 19 C LIG 1 -6.633 -2.222 -0.835 0.00 0.00 +0.139 C ATOM 20 O LIG 1 -7.623 -1.541 -1.117 0.00 0.00 -0.297 OA BRANCH 19 21 ATOM 21 C LIG 1 -6.760 -3.676 -0.338 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -6.059 -3.840 1.018 0.00 0.00 +0.018 C ATOM 23 C LIG 1 -6.149 -4.628 -1.375 0.00 0.00 +0.018 C ATOM 24 C LIG 1 -8.248 -4.030 -0.163 0.00 0.00 +0.018 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 -0.503 -1.424 0.107 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 C LIG 1 -0.246 -2.127 -1.187 0.00 0.00 +0.038 A ATOM 27 N LIG 1 0.651 -3.166 -1.272 0.00 0.00 -0.348 N ATOM 28 H LIG 1 1.199 -3.544 -0.511 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 0.668 -3.601 -2.564 0.00 0.00 +0.196 A ATOM 30 N LIG 1 -0.157 -2.909 -3.314 0.00 0.00 -0.244 NA ATOM 31 C LIG 1 -0.736 -1.996 -2.470 0.00 0.00 +0.133 A ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.419 2.155 -1.689 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 2.925 1.790 -1.833 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 3.618 2.770 -2.611 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 3.663 3.591 -2.092 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 3.112 0.435 -2.548 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 4.168 -0.518 -1.943 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 4.494 -2.034 -0.048 0.00 0.00 -0.315 N ATOM 39 H LIG 1 5.085 -2.544 -0.693 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.742 -0.992 -0.545 0.00 0.00 +0.216 C ATOM 41 O LIG 1 2.802 -0.501 0.078 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 4.184 -2.646 1.228 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 5.340 -3.508 1.724 0.00 0.00 +0.018 C BRANCH 43 45 ATOM 44 C LIG 1 6.162 -5.026 3.559 0.00 0.00 +0.004 C ATOM 45 C LIG 1 5.014 -4.158 3.067 0.00 0.00 -0.002 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 46 ATOM 46 C LIG 1 5.657 -0.072 -1.998 0.00 0.00 -0.005 C ATOM 47 C LIG 1 6.092 0.317 -3.413 0.00 0.00 +0.008 C ATOM 48 C LIG 1 6.050 1.027 -1.008 0.00 0.00 +0.008 C ENDBRANCH 37 46 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 1.167 3.605 -1.205 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 1.829 4.027 0.127 0.00 0.00 -0.009 C ATOM 51 C LIG 1 1.662 5.538 0.344 0.00 0.00 +0.003 C ATOM 52 C LIG 1 2.434 6.032 1.571 0.00 0.00 +0.000 C ATOM 53 C LIG 1 2.583 4.975 2.665 0.00 0.00 +0.000 C ATOM 54 C LIG 1 1.408 4.010 2.670 0.00 0.00 +0.000 C ATOM 55 C LIG 1 1.277 3.256 1.343 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 1 32 TORSDOF 22