REMARK Name = BDB029094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.838 -3.967 1.874 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.113 -3.094 0.976 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.584 -1.784 0.824 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.570 -1.344 1.408 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.787 -1.000 -0.096 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.860 0.336 -0.576 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.815 0.488 -1.473 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.124 -0.697 -1.540 0.00 0.00 -0.322 N ATOM 9 C LIG 1 1.706 -1.606 -0.699 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.258 -2.872 -0.524 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 1.992 -3.558 0.302 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.784 1.412 -0.260 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.412 2.130 -1.284 0.00 0.00 +0.025 A ATOM 14 C LIG 1 5.309 3.166 -0.984 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.551 3.514 0.352 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.930 2.789 1.375 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.204 3.169 3.039 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.054 1.743 1.071 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.967 3.848 -2.126 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.439 3.929 -3.226 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.217 4.361 -1.900 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.704 4.653 -2.741 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.801 3.943 -1.181 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.365 4.566 0.694 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 6.482 5.142 -0.086 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -0.018 -0.962 -2.397 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.334 -0.815 -1.662 0.00 0.00 +0.238 C ATOM 28 N LIG 1 -1.554 -1.809 -0.725 0.00 0.00 -0.268 N ATOM 29 H LIG 1 -0.794 -2.463 -0.538 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 -2.096 0.107 -1.947 0.00 0.00 -0.273 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.707 -1.943 0.070 0.00 0.00 +0.146 A ATOM 32 C LIG 1 -2.764 -2.963 1.022 0.00 0.00 +0.084 A ATOM 33 CL LIG 1 -1.472 -4.078 1.270 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -3.909 -3.094 1.797 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.956 -2.204 1.601 0.00 0.00 +0.165 A ATOM 36 F LIG 1 -6.066 -2.367 2.338 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.857 -1.188 0.643 0.00 0.00 +0.159 A ATOM 38 N LIG 1 -3.736 -1.090 -0.112 0.00 0.00 -0.213 NA BRANCH 37 39 ATOM 39 N LIG 1 -5.885 -0.287 0.394 0.00 0.00 -0.308 N ATOM 40 C LIG 1 -5.668 0.668 -0.707 0.00 0.00 +0.134 C ATOM 41 C LIG 1 -6.961 1.464 -0.947 0.00 0.00 +0.178 C ATOM 42 O LIG 1 -7.426 2.201 0.197 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -6.877 1.733 1.434 0.00 0.00 +0.178 C ATOM 44 C LIG 1 -6.716 0.204 1.504 0.00 0.00 +0.134 C ENDBRANCH 37 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7