REMARK Name = BDB038131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.372 1.431 -2.459 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.518 1.010 -1.069 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.215 1.196 -0.284 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.388 2.580 -0.541 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.566 2.861 -2.047 0.00 0.00 +0.024 C ATOM 6 C LIG 1 0.049 1.786 -2.948 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.374 -0.043 -3.761 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.118 -0.072 -5.125 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.244 -0.657 -6.287 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.899 0.415 -5.521 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.981 0.904 -4.667 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.283 0.904 -3.359 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.455 0.432 -2.894 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.613 -0.557 -3.290 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.357 -0.292 -3.929 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.922 -1.456 0.962 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.000 -1.660 2.139 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.493 -1.888 3.246 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.628 -1.582 1.916 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.735 -1.786 3.045 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.086 -1.320 0.624 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.956 -1.127 -0.454 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.446 -0.865 -1.738 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.067 -0.771 -1.974 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.212 -0.997 -0.896 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.709 -1.258 0.387 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.401 -1.203 -0.250 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.268 -1.552 1.255 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.216 -1.387 0.208 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 14.983 -1.841 2.784 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.738 -1.576 2.114 0.00 0.00 -0.316 N ATOM 32 H LIG 1 12.866 -1.679 2.628 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.640 -1.553 0.740 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.607 -1.635 -0.014 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -1.656 2.899 0.285 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -2.927 2.328 -0.192 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -4.074 3.037 0.386 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -5.363 2.661 -0.352 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -5.414 1.174 -0.737 0.00 0.00 +0.047 C ATOM 40 C LIG 1 -4.475 0.365 0.158 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -3.034 0.876 0.021 0.00 0.00 +0.085 C BRANCH 39 42 ATOM 42 C LIG 1 -6.823 0.649 -0.668 0.00 0.00 +0.082 A ATOM 43 S LIG 1 -7.691 0.291 -2.106 0.00 0.00 -0.079 S ATOM 44 C LIG 1 -9.044 -0.171 -1.162 0.00 0.00 +0.080 A ATOM 45 C LIG 1 -8.771 -0.036 0.190 0.00 0.00 +0.133 A ATOM 46 N LIG 1 -7.485 0.442 0.450 0.00 0.00 -0.239 NA BRANCH 45 47 ATOM 47 C LIG 1 -9.700 -0.323 1.297 0.00 0.00 +0.264 C ATOM 48 N LIG 1 -10.840 -1.027 0.961 0.00 0.00 -0.299 N ATOM 49 H LIG 1 -10.867 -1.522 0.076 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 -9.484 0.026 2.455 0.00 0.00 -0.268 OA BRANCH 48 51 ATOM 51 C LIG 1 -11.763 -1.499 1.983 0.00 0.00 +0.160 C ATOM 52 C LIG 1 -12.669 -2.560 1.350 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -12.404 -3.102 0.277 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 -13.804 -2.880 2.050 0.00 0.00 -0.255 N ATOM 55 H LIG 1 -14.406 -3.562 1.606 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 -14.442 -2.058 2.944 0.00 0.00 +0.219 C ATOM 57 O LIG 1 -15.620 -2.238 3.236 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 -13.613 -0.953 3.554 0.00 0.00 +0.098 C ATOM 59 C LIG 1 -12.633 -0.379 2.543 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 45 47 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 11