REMARK Name = BDB060756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.961 1.298 0.869 0.00 0.00 -0.209 N ATOM 2 C LIG 1 3.172 -0.075 0.787 0.00 0.00 +0.347 A ATOM 3 O LIG 1 3.799 -0.777 1.565 0.00 0.00 -0.245 OA ATOM 4 N LIG 1 2.538 -0.474 -0.367 0.00 0.00 -0.275 N ATOM 5 C LIG 1 2.068 0.656 -0.930 0.00 0.00 +0.134 A ATOM 6 N LIG 1 2.283 1.742 -0.239 0.00 0.00 -0.153 NA ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.560 2.187 1.836 0.00 0.00 +0.184 C BRANCH 7 12 ATOM 8 C LIG 1 8.783 4.072 0.069 0.00 0.00 +0.044 C ATOM 9 C LIG 1 7.436 3.579 0.506 0.00 0.00 -0.050 A ATOM 10 C LIG 1 6.278 4.300 0.194 0.00 0.00 +0.004 A ATOM 11 C LIG 1 5.027 3.850 0.624 0.00 0.00 +0.006 A ATOM 12 C LIG 1 4.914 2.683 1.390 0.00 0.00 -0.026 A ATOM 13 C LIG 1 6.075 1.963 1.702 0.00 0.00 +0.006 A ATOM 14 C LIG 1 7.325 2.413 1.272 0.00 0.00 +0.004 A ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 4 15 ATOM 15 C LIG 1 2.548 -1.847 -0.841 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 C LIG 1 1.353 -2.654 -0.374 0.00 0.00 -0.027 A ATOM 17 C LIG 1 0.558 -3.344 -1.305 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -0.558 -4.074 -0.888 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -0.878 -4.140 0.465 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -2.263 -5.021 0.976 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.083 -3.493 1.407 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.030 -2.757 0.989 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 4 15 BRANCH 5 23 ATOM 23 C LIG 1 1.345 0.705 -2.249 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 C LIG 1 -0.105 0.245 -2.159 0.00 0.00 +0.012 C BRANCH 24 25 ATOM 25 C LIG 1 -0.966 1.097 -1.220 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 -2.338 0.484 -1.066 0.00 0.00 -0.047 A ATOM 27 C LIG 1 -2.552 -0.521 -0.111 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -3.799 -1.138 0.007 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -4.850 -0.741 -0.817 0.00 0.00 +0.122 A ATOM 30 C LIG 1 -4.639 0.242 -1.786 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.392 0.858 -1.907 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 O LIG 1 -6.089 -1.312 -0.791 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 -6.782 -1.333 0.465 0.00 0.00 +0.200 C ATOM 34 C LIG 1 -8.261 -1.087 0.105 0.00 0.00 +0.067 C ATOM 35 C LIG 1 -6.691 -2.752 1.054 0.00 0.00 +0.067 C BRANCH 33 36 ATOM 36 C LIG 1 -6.399 -0.284 1.540 0.00 0.00 +0.348 C ATOM 37 O LIG 1 -5.955 -0.511 2.657 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -6.583 0.993 1.136 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -6.233 1.535 1.875 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 12