REMARK Name = BDB043402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.183 0.645 -0.368 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.189 1.469 -0.966 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.901 0.360 0.425 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.867 -0.464 1.339 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.184 1.113 0.047 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.304 0.332 0.560 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.123 -0.158 1.433 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.589 0.549 0.135 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.850 1.323 -0.785 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.666 -0.203 0.943 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.982 0.265 0.532 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.280 0.056 -0.413 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.439 1.473 0.973 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.921 2.130 1.863 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.522 1.816 0.246 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.228 3.058 0.499 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.853 3.058 1.899 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.354 3.085 -0.546 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.323 4.275 0.275 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.523 -1.730 0.858 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.552 -2.314 -0.535 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.765 -2.688 -1.128 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.782 -3.246 -2.409 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.591 -3.429 -3.108 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.380 -3.057 -2.530 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.360 -2.501 -1.250 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.174 2.575 0.539 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.574 2.732 1.971 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.874 2.956 2.366 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.689 3.053 1.768 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.887 2.991 3.731 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -2.686 2.821 4.231 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.861 2.659 3.149 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.484 -0.001 -0.223 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.576 0.779 -1.021 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 O LIG 1 1.999 2.015 -1.501 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 2.721 2.538 -1.899 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.805 1.132 -0.165 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 4.641 -0.072 0.316 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 N LIG 1 5.551 0.297 1.393 0.00 0.00 -0.278 N ATOM 41 H LIG 1 5.742 -0.382 2.119 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 6.451 1.315 1.373 0.00 0.00 +0.401 C ATOM 43 O LIG 1 6.540 2.191 0.529 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 7.257 1.185 2.453 0.00 0.00 -0.450 OA BRANCH 44 45 ATOM 45 C LIG 1 8.383 2.072 2.504 0.00 0.00 +0.240 C BRANCH 45 46 ATOM 46 C LIG 1 9.508 1.611 1.576 0.00 0.00 +0.096 C BRANCH 46 47 ATOM 47 C LIG 1 10.021 0.236 1.924 0.00 0.00 +0.044 A ATOM 48 N LIG 1 9.729 -0.763 1.054 0.00 0.00 -0.260 NA ATOM 49 C LIG 1 10.188 -1.999 1.345 0.00 0.00 +0.111 A ATOM 50 C LIG 1 10.926 -2.296 2.475 0.00 0.00 +0.020 A ATOM 51 C LIG 1 11.213 -1.265 3.362 0.00 0.00 +0.003 A ATOM 52 C LIG 1 10.761 0.021 3.085 0.00 0.00 +0.023 A ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 54 ATOM 53 C LIG 1 6.023 -2.136 -0.269 0.00 0.00 +0.009 C ATOM 54 C LIG 1 5.339 -0.877 -0.820 0.00 0.00 +0.003 C ATOM 55 C LIG 1 6.340 -0.083 -1.661 0.00 0.00 +0.009 C ENDBRANCH 39 54 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 1.432 -1.515 -0.557 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 0.551 -1.952 -1.754 0.00 0.00 -0.009 C ATOM 58 C LIG 1 0.453 -3.495 -1.826 0.00 0.00 +0.003 C ATOM 59 C LIG 1 1.197 -4.090 -3.014 0.00 0.00 +0.000 C ATOM 60 C LIG 1 0.704 -3.520 -4.343 0.00 0.00 +0.000 C ATOM 61 C LIG 1 0.336 -2.039 -4.269 0.00 0.00 +0.000 C ATOM 62 C LIG 1 1.002 -1.340 -3.090 0.00 0.00 +0.003 C ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 23