REMARK Name = BDB034113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.031 -3.342 1.949 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.897 -2.256 1.391 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -0.654 -1.735 1.001 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -0.522 -0.917 -0.209 0.00 0.00 +0.111 C ATOM 5 C LIG 1 0.756 -0.094 -0.201 0.00 0.00 +0.063 C ATOM 6 C LIG 1 1.978 -0.985 0.035 0.00 0.00 +0.176 C ATOM 7 C LIG 1 1.797 -1.743 1.350 0.00 0.00 +0.063 C ATOM 8 C LIG 1 0.509 -2.554 1.335 0.00 0.00 +0.111 C ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -3.118 -1.454 1.146 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -4.229 -2.077 0.566 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -5.416 -1.360 0.348 0.00 0.00 +0.027 A ATOM 12 C LIG 1 -5.460 -0.004 0.728 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -4.362 0.602 1.353 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -3.189 -0.122 1.562 0.00 0.00 +0.016 A BRANCH 11 15 ATOM 15 C LIG 1 -6.561 -2.028 -0.251 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.493 -2.990 -1.238 0.00 0.00 +0.113 A ATOM 17 N LIG 1 -7.781 -3.352 -1.513 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.111 -4.038 -2.184 0.00 0.00 +0.188 HD ATOM 19 N LIG 1 -8.691 -2.690 -0.782 0.00 0.00 -0.182 NA ATOM 20 C LIG 1 -7.949 -1.890 -0.011 0.00 0.00 +0.142 A ENDBRANCH 11 15 BRANCH 12 21 ATOM 21 O LIG 1 -6.617 0.710 0.544 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 -6.444 1.869 -0.289 0.00 0.00 +0.188 C ATOM 23 C LIG 1 -6.750 3.133 0.529 0.00 0.00 +0.125 C ATOM 24 N LIG 1 -7.922 3.763 -0.093 0.00 0.00 -0.312 NA ATOM 25 H LIG 1 -8.508 4.205 0.614 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.646 2.673 -0.747 0.00 0.00 +0.084 C ATOM 27 C LIG 1 -7.531 1.849 -1.361 0.00 0.00 +0.061 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 2 9 BRANCH 6 28 ATOM 28 O LIG 1 3.118 -0.123 0.113 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 4.339 -0.600 -0.275 0.00 0.00 +0.125 A ATOM 30 C LIG 1 5.347 0.375 -0.349 0.00 0.00 +0.069 A ATOM 31 C LIG 1 6.671 0.075 -0.726 0.00 0.00 +0.036 A ATOM 32 C LIG 1 6.942 -1.257 -1.054 0.00 0.00 +0.061 A ATOM 33 C LIG 1 5.946 -2.229 -0.971 0.00 0.00 +0.129 A ATOM 34 F LIG 1 6.248 -3.499 -1.273 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.651 -1.917 -0.580 0.00 0.00 +0.084 A BRANCH 31 36 ATOM 36 N LIG 1 7.628 1.100 -0.797 0.00 0.00 -0.327 N ATOM 37 C LIG 1 8.902 0.819 -1.493 0.00 0.00 +0.120 C ATOM 38 C LIG 1 9.731 2.112 -1.669 0.00 0.00 +0.100 C ATOM 39 N LIG 1 9.989 2.820 -0.399 0.00 0.00 -0.313 NA ATOM 40 H LIG 1 10.507 2.191 0.215 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 8.688 3.111 0.237 0.00 0.00 +0.100 C ATOM 42 C LIG 1 7.807 1.860 0.465 0.00 0.00 +0.120 C ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 6 28 TORSDOF 7