REMARK Name = BDB036125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.536 0.302 0.405 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.506 -0.586 0.894 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.463 0.514 0.629 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.744 0.045 -0.189 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.642 1.246 -0.494 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.106 1.950 0.704 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 0.945 2.403 1.497 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.014 1.272 1.885 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.574 1.195 -0.195 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.597 -0.124 1.645 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.585 0.750 1.254 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.559 2.029 1.693 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.529 2.408 2.538 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.506 1.632 3.023 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.511 0.370 2.555 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.732 -1.434 1.266 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.594 -1.084 -1.029 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.779 -1.721 -0.082 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.979 -2.798 -0.486 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.932 -3.179 -1.827 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.697 -2.492 -2.763 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.643 -2.855 -4.050 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.529 -1.450 -2.380 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.757 -0.324 -0.073 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.535 -0.005 -0.687 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -6.196 1.135 -0.994 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -8.651 0.818 0.225 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -9.521 0.621 1.465 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -9.512 1.173 -0.991 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.122 -2.432 1.230 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.319 -1.684 -0.079 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.079 1.230 1.543 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.491 0.945 0.968 0.00 0.00 +0.003 C ATOM 34 C LIG 1 5.116 2.150 0.243 0.00 0.00 +0.005 C ATOM 35 C LIG 1 6.152 1.755 -0.814 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.987 0.527 -0.420 0.00 0.00 -0.022 C ATOM 37 C LIG 1 8.031 0.205 -1.510 0.00 0.00 +0.020 C ATOM 38 C LIG 1 9.082 -0.678 -0.827 0.00 0.00 +0.081 C ATOM 39 C LIG 1 9.091 -0.064 0.558 0.00 0.00 +0.139 C ATOM 40 O LIG 1 9.953 -0.254 1.406 0.00 0.00 -0.297 OA ATOM 41 C LIG 1 7.890 0.822 0.799 0.00 0.00 +0.081 C ATOM 42 C LIG 1 6.065 -0.698 -0.158 0.00 0.00 +0.007 C ATOM 43 C LIG 1 4.601 -0.335 0.135 0.00 0.00 +0.005 C BRANCH 38 44 ATOM 44 C LIG 1 10.437 -0.597 -1.520 0.00 0.00 +0.170 C BRANCH 44 45 ATOM 45 O LIG 1 11.240 -1.746 -1.247 0.00 0.00 -0.382 OA ATOM 46 C LIG 1 10.949 -2.852 -2.091 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 10