REMARK Name = BDB044330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.318 1.373 -0.164 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.768 2.268 0.760 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.154 3.054 0.946 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.146 1.141 0.262 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.707 0.057 0.099 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.073 2.315 1.449 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.577 3.782 1.498 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.138 4.575 2.754 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.832 5.950 2.754 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.434 6.798 3.959 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.922 6.962 4.051 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.220 5.610 4.069 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.616 4.743 2.874 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.153 1.350 0.876 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 -5.363 1.478 1.638 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -5.942 0.733 1.398 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.463 1.590 -0.611 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 -5.007 0.332 -1.287 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 -4.349 -2.003 -1.745 0.00 0.00 +0.213 C ATOM 20 N LIG 1 -4.024 -0.732 -1.327 0.00 0.00 -0.315 N ATOM 21 H LIG 1 -3.124 -0.590 -0.863 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -5.454 -2.305 -2.179 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.196 -2.978 -1.580 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 -3.463 -4.379 -2.135 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 -3.197 -6.040 -4.001 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -3.028 -4.572 -3.602 0.00 0.00 -0.017 C ATOM 27 C LIG 1 -3.794 -3.680 -4.577 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 0.946 0.066 -0.375 0.00 0.00 -0.302 N ATOM 29 H LIG 1 0.556 -0.510 -1.111 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 1.630 -0.570 0.639 0.00 0.00 +0.234 C ATOM 31 O LIG 1 1.833 -0.057 1.738 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 2.080 -2.000 0.292 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 3.293 -2.275 1.051 0.00 0.00 -0.269 N ATOM 34 H LIG 1 3.235 -2.224 2.059 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 4.502 -1.859 0.578 0.00 0.00 +0.401 C ATOM 36 O LIG 1 4.718 -1.484 -0.564 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 5.394 -1.895 1.592 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 6.760 -1.449 1.394 0.00 0.00 +0.107 C ATOM 39 C LIG 1 7.492 -2.330 0.376 0.00 0.00 +0.055 C ATOM 40 C LIG 1 6.812 0.034 1.011 0.00 0.00 +0.055 C ATOM 41 C LIG 1 7.428 -1.625 2.766 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 0.938 -2.964 0.641 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 1.086 -4.311 -0.027 0.00 0.00 -0.045 A ATOM 44 C LIG 1 1.823 -5.333 0.584 0.00 0.00 +0.004 A ATOM 45 C LIG 1 1.961 -6.574 -0.039 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.366 -6.805 -1.278 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.638 -5.792 -1.899 0.00 0.00 +0.000 A ATOM 48 C LIG 1 0.501 -4.550 -1.279 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 0.365 2.223 -1.439 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 1.693 2.872 -1.606 0.00 0.00 +0.061 A ATOM 51 N LIG 1 1.879 4.179 -1.219 0.00 0.00 -0.241 NA ATOM 52 C LIG 1 3.148 4.434 -1.448 0.00 0.00 +0.199 A ATOM 53 N LIG 1 3.788 3.346 -1.964 0.00 0.00 -0.340 N ATOM 54 C LIG 1 5.184 3.259 -2.309 0.00 0.00 +0.150 C ATOM 55 C LIG 1 2.873 2.339 -2.078 0.00 0.00 +0.110 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21