REMARK Name = BDB055624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.205 0.228 -1.411 0.00 0.00 +0.094 A ATOM 2 C LIG 1 1.021 0.843 -1.199 0.00 0.00 +0.136 A ATOM 3 N LIG 1 2.140 0.108 -1.022 0.00 0.00 -0.199 NA ATOM 4 C LIG 1 2.054 -1.227 -1.081 0.00 0.00 +0.217 A ATOM 5 N LIG 1 0.917 -1.894 -1.295 0.00 0.00 -0.222 NA ATOM 6 C LIG 1 -0.194 -1.148 -1.465 0.00 0.00 +0.131 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 -1.398 2.049 -2.278 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.442 0.994 -1.653 0.00 0.00 +0.249 C ATOM 9 N LIG 1 -2.611 0.462 -1.143 0.00 0.00 -0.311 N ATOM 10 H LIG 1 -2.559 -0.298 -0.470 0.00 0.00 +0.149 HD BRANCH 9 11 ATOM 11 C LIG 1 -3.860 1.190 -1.266 0.00 0.00 +0.106 C BRANCH 11 12 ATOM 12 C LIG 1 -5.038 0.406 -0.703 0.00 0.00 +0.038 C BRANCH 12 13 ATOM 13 C LIG 1 -5.040 0.409 0.826 0.00 0.00 +0.109 C BRANCH 13 14 ATOM 14 N LIG 1 -5.916 -0.618 1.351 0.00 0.00 -0.301 N ATOM 15 C LIG 1 -5.513 -1.919 1.605 0.00 0.00 +0.216 C ATOM 16 O LIG 1 -4.397 -2.377 1.425 0.00 0.00 -0.276 OA ATOM 17 C LIG 1 -6.696 -2.656 2.180 0.00 0.00 +0.097 C ATOM 18 C LIG 1 -7.876 -1.789 1.754 0.00 0.00 +0.028 C ATOM 19 C LIG 1 -7.300 -0.388 1.674 0.00 0.00 +0.108 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 2 20 ATOM 20 N LIG 1 1.097 2.244 -1.048 0.00 0.00 -0.325 N ATOM 21 H LIG 1 0.466 2.671 -1.736 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 2.439 2.830 -1.072 0.00 0.00 +0.072 C ATOM 23 C LIG 1 2.341 4.336 -1.331 0.00 0.00 +0.022 C ATOM 24 C LIG 1 1.959 4.942 0.016 0.00 0.00 +0.002 C ATOM 25 C LIG 1 2.478 3.970 1.073 0.00 0.00 +0.002 C ATOM 26 C LIG 1 3.088 2.795 0.312 0.00 0.00 +0.022 C ENDBRANCH 20 22 ENDBRANCH 2 20 BRANCH 4 27 ATOM 27 N LIG 1 3.186 -2.013 -0.910 0.00 0.00 -0.309 N ATOM 28 H LIG 1 2.842 -2.942 -0.690 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 4.127 -1.471 0.057 0.00 0.00 +0.141 C BRANCH 29 30 ATOM 30 C LIG 1 5.316 -2.401 0.201 0.00 0.00 -0.011 A ATOM 31 C LIG 1 5.894 -2.710 1.444 0.00 0.00 +0.046 A ATOM 32 CL LIG 1 5.283 -2.080 2.931 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 7.013 -3.550 1.521 0.00 0.00 +0.022 A ATOM 34 C LIG 1 7.581 -4.080 0.362 0.00 0.00 +0.021 A ATOM 35 C LIG 1 7.035 -3.762 -0.876 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 7.744 -4.395 -2.310 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 5.920 -2.928 -0.961 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 27 TORSDOF 10