REMARK Name = BDB036764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.674 -2.081 1.057 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.457 -1.074 0.187 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -2.922 -1.039 0.659 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -3.541 -2.443 0.672 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.671 -3.330 1.576 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -1.313 -3.357 1.103 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.730 -0.108 -0.111 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.892 -0.278 -1.432 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.665 0.706 -1.866 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.990 1.507 -0.799 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -4.395 0.997 0.335 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.827 2.690 -0.905 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.361 3.047 -2.151 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -7.164 4.176 -2.270 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -7.666 4.504 -3.468 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.455 4.971 -1.169 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -6.933 4.631 0.075 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -6.123 3.496 0.207 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 21 ATOM 19 N LIG 1 1.512 -1.089 0.511 0.00 0.00 -0.312 N ATOM 20 H LIG 1 0.995 -0.214 0.583 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 0.769 -2.254 0.525 0.00 0.00 +0.245 C ATOM 22 O LIG 1 1.246 -3.334 0.188 0.00 0.00 -0.273 OA BRANCH 19 23 ATOM 23 C LIG 1 2.853 -1.051 -0.046 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 3.909 -1.704 0.862 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 N LIG 1 5.251 -1.640 0.281 0.00 0.00 -0.342 N ATOM 26 H LIG 1 5.350 -2.241 -0.534 0.00 0.00 +0.146 HD BRANCH 25 30 ATOM 27 C LIG 1 7.541 1.897 -0.058 0.00 0.00 +0.120 A ATOM 28 C LIG 1 7.817 0.781 -0.841 0.00 0.00 +0.047 A ATOM 29 C LIG 1 7.035 -0.376 -0.715 0.00 0.00 +0.026 A ATOM 30 C LIG 1 5.949 -0.440 0.168 0.00 0.00 +0.027 A ATOM 31 C LIG 1 5.713 0.675 0.976 0.00 0.00 +0.026 A ATOM 32 C LIG 1 6.489 1.834 0.854 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 9.310 3.186 -0.979 0.00 0.00 +0.277 C ATOM 34 O LIG 1 8.216 3.086 -0.077 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 21 BRANCH 2 35 ATOM 35 O LIG 1 -0.881 0.241 0.328 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -1.201 0.771 -0.432 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -3.589 -3.017 -0.639 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -4.024 -2.385 -1.249 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -3.163 -4.780 1.606 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -2.377 -5.517 2.546 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -1.456 -5.433 2.227 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12