REMARK Name = BDB021102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.145 2.453 -1.462 0.00 0.00 -0.377 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.576 1.153 -1.074 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -1.489 1.248 0.145 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -1.982 -0.049 0.483 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 -2.829 -0.002 1.635 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 -3.381 -1.399 1.945 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 -4.194 -1.971 0.916 0.00 0.00 -0.377 OA BRANCH 7 8 ATOM 8 C LIG 1 -5.293 -1.154 0.524 0.00 0.00 +0.161 C BRANCH 8 9 ATOM 9 C LIG 1 -6.325 -2.033 -0.169 0.00 0.00 +0.047 C BRANCH 9 10 ATOM 10 C LIG 1 -7.424 -1.191 -0.797 0.00 0.00 +0.106 C BRANCH 10 11 ATOM 11 N LIG 1 -8.491 -2.022 -1.316 0.00 0.00 -0.312 N ATOM 12 H LIG 1 -8.348 -2.481 -2.207 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -9.590 -2.336 -0.541 0.00 0.00 +0.251 C ATOM 14 O LIG 1 -9.739 -1.893 0.596 0.00 0.00 -0.272 OA BRANCH 13 15 ATOM 15 C LIG 1 -10.619 -3.251 -1.232 0.00 0.00 +0.324 C BRANCH 15 16 ATOM 16 O LIG 1 -11.982 -2.860 -1.118 0.00 0.00 -0.482 OA BRANCH 16 17 ATOM 17 C LIG 1 -12.244 -1.588 -1.527 0.00 0.00 +0.134 A ATOM 18 C LIG 1 -13.020 -0.771 -0.726 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -13.679 -0.996 0.565 0.00 0.00 +0.258 C ATOM 20 N LIG 1 -14.283 0.187 0.914 0.00 0.00 -0.222 N ATOM 21 C LIG 1 -14.070 1.149 -0.031 0.00 0.00 +0.255 C ATOM 22 O LIG 1 -14.465 2.299 -0.036 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 -13.684 -2.041 1.189 0.00 0.00 -0.269 OA ATOM 24 C LIG 1 -13.274 0.541 -1.086 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -12.811 1.102 -2.260 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -12.059 0.277 -3.101 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -11.785 -1.058 -2.742 0.00 0.00 +0.046 A BRANCH 20 28 ATOM 28 C LIG 1 -15.030 0.387 2.151 0.00 0.00 +0.171 C ATOM 29 C LIG 1 -16.442 0.871 1.834 0.00 0.00 +0.240 C ATOM 30 O LIG 1 -17.205 0.291 1.062 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 -16.819 2.062 2.403 0.00 0.00 -0.255 N ATOM 32 H LIG 1 -17.714 2.374 2.048 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 -15.936 3.101 2.514 0.00 0.00 +0.219 C ATOM 34 O LIG 1 -16.262 4.237 2.182 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 -14.530 2.759 2.957 0.00 0.00 +0.098 C ATOM 36 C LIG 1 -14.323 1.267 3.186 0.00 0.00 +0.041 C ENDBRANCH 20 28 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 1.241 2.726 -1.248 0.00 0.00 +0.161 C BRANCH 37 38 ATOM 38 C LIG 1 1.567 3.075 0.201 0.00 0.00 +0.047 C BRANCH 38 39 ATOM 39 C LIG 1 2.107 1.903 1.024 0.00 0.00 +0.107 C BRANCH 39 41 ATOM 40 C LIG 1 4.557 2.117 0.829 0.00 0.00 +0.244 C ATOM 41 N LIG 1 3.399 1.408 0.595 0.00 0.00 -0.311 N ATOM 42 H LIG 1 3.456 0.490 0.167 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 4.601 3.251 1.289 0.00 0.00 -0.270 OA BRANCH 40 48 ATOM 44 C LIG 1 7.282 -0.475 0.905 0.00 0.00 +0.142 A ATOM 45 C LIG 1 8.246 0.103 0.033 0.00 0.00 +0.076 A ATOM 46 C LIG 1 7.943 1.311 -0.613 0.00 0.00 +0.028 A ATOM 47 C LIG 1 6.732 1.966 -0.366 0.00 0.00 +0.015 A ATOM 48 C LIG 1 5.806 1.396 0.512 0.00 0.00 +0.040 A ATOM 49 C LIG 1 6.070 0.174 1.147 0.00 0.00 +0.060 A BRANCH 44 51 ATOM 50 C LIG 1 6.670 -2.358 2.238 0.00 0.00 +0.277 C ATOM 51 O LIG 1 7.654 -1.672 1.477 0.00 0.00 -0.493 OA ENDBRANCH 44 51 BRANCH 45 52 ATOM 52 N LIG 1 9.437 -0.612 -0.203 0.00 0.00 -0.281 N ATOM 53 H LIG 1 9.668 -1.204 0.588 0.00 0.00 +0.155 HD BRANCH 52 54 ATOM 54 C LIG 1 10.626 -0.197 -0.795 0.00 0.00 +0.222 A ATOM 55 N LIG 1 11.745 -0.499 -0.131 0.00 0.00 -0.195 NA ATOM 56 C LIG 1 12.950 -0.197 -0.679 0.00 0.00 +0.163 A ATOM 57 N LIG 1 14.103 -0.351 0.132 0.00 0.00 -0.326 N ATOM 58 C LIG 1 15.108 -1.262 -0.243 0.00 0.00 +0.056 A ATOM 59 C LIG 1 15.710 -1.196 -1.509 0.00 0.00 +0.063 A ATOM 60 C LIG 1 15.497 -0.093 -2.489 0.00 0.00 +0.261 A ATOM 61 N LIG 1 14.293 0.619 -2.627 0.00 0.00 -0.307 N ATOM 62 C LIG 1 14.269 1.605 -3.706 0.00 0.00 +0.152 C ATOM 63 O LIG 1 16.451 0.135 -3.245 0.00 0.00 -0.267 OA ATOM 64 C LIG 1 16.704 -2.143 -1.857 0.00 0.00 +0.015 A ATOM 65 C LIG 1 17.107 -3.145 -0.973 0.00 0.00 +0.001 A ATOM 66 C LIG 1 16.530 -3.208 0.286 0.00 0.00 +0.002 A ATOM 67 C LIG 1 15.545 -2.283 0.640 0.00 0.00 +0.026 A ATOM 68 C LIG 1 13.787 -0.225 1.558 0.00 0.00 +0.151 C ATOM 69 C LIG 1 13.058 0.337 -1.958 0.00 0.00 +0.106 A ATOM 70 C LIG 1 11.834 0.656 -2.526 0.00 0.00 +0.144 A ATOM 71 N LIG 1 10.627 0.410 -1.980 0.00 0.00 -0.220 NA ENDBRANCH 52 54 ENDBRANCH 45 52 ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 22