REMARK Name = BDB036766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.077 -0.949 -0.029 0.00 0.00 +0.235 C ATOM 2 C LIG 1 -1.385 -1.719 0.272 0.00 0.00 +0.179 C ATOM 3 C LIG 1 -2.561 -1.245 -0.615 0.00 0.00 +0.171 C ATOM 4 C LIG 1 -2.024 -0.729 -1.960 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -1.002 0.418 -1.775 0.00 0.00 +0.175 C ATOM 6 O LIG 1 -0.356 0.372 -0.501 0.00 0.00 -0.357 OA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.452 -0.293 0.030 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.057 0.466 1.063 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.093 1.198 1.445 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -5.163 0.886 0.645 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -4.773 -0.078 -0.257 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -6.473 1.499 0.773 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.519 1.204 -0.110 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -8.759 1.817 0.050 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -9.750 1.525 -0.803 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -8.989 2.726 1.076 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -7.959 3.030 1.960 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -6.709 2.420 1.808 0.00 0.00 +0.010 A ENDBRANCH 10 12 ENDBRANCH 3 7 BRANCH 1 20 ATOM 19 N LIG 1 1.591 -1.930 1.614 0.00 0.00 -0.301 N ATOM 20 C LIG 1 0.758 -0.859 1.273 0.00 0.00 +0.247 C ATOM 21 O LIG 1 0.663 0.127 2.011 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 2.333 -1.806 2.862 0.00 0.00 +0.132 C BRANCH 19 23 ATOM 23 C LIG 1 2.116 -2.902 0.644 0.00 0.00 +0.126 C BRANCH 23 24 ATOM 24 C LIG 1 3.247 -2.366 -0.263 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.501 -2.123 0.483 0.00 0.00 -0.331 N ATOM 26 C LIG 1 5.330 -3.306 0.712 0.00 0.00 +0.129 C BRANCH 25 30 ATOM 27 C LIG 1 6.396 1.580 -0.399 0.00 0.00 +0.120 A ATOM 28 C LIG 1 7.102 0.385 -0.516 0.00 0.00 +0.047 A ATOM 29 C LIG 1 6.491 -0.843 -0.227 0.00 0.00 +0.026 A ATOM 30 C LIG 1 5.150 -0.917 0.172 0.00 0.00 +0.030 A ATOM 31 C LIG 1 4.462 0.302 0.294 0.00 0.00 +0.026 A ATOM 32 C LIG 1 5.069 1.535 0.011 0.00 0.00 +0.047 A BRANCH 27 34 ATOM 33 C LIG 1 6.436 3.948 -0.559 0.00 0.00 +0.277 C ATOM 34 O LIG 1 7.109 2.704 -0.708 0.00 0.00 -0.495 OA ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 2 35 ATOM 35 O LIG 1 -1.164 -3.123 0.004 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -1.814 -3.622 0.534 0.00 0.00 +0.210 HD ENDBRANCH 2 35 BRANCH 4 37 ATOM 37 O LIG 1 -3.081 -0.472 -2.886 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 -2.844 0.336 -3.395 0.00 0.00 +0.210 HD ENDBRANCH 4 37 BRANCH 5 39 ATOM 39 C LIG 1 -1.579 1.827 -1.962 0.00 0.00 +0.190 C BRANCH 39 40 ATOM 40 O LIG 1 -2.142 1.966 -3.267 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 -2.432 2.896 -3.336 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 12