REMARK Name = BDB038284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.609 1.887 1.774 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.304 2.550 1.832 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.255 1.800 1.005 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.570 0.309 0.903 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.944 0.073 0.258 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.913 1.230 0.505 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.616 -0.190 3.912 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.003 -0.030 5.145 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 4.532 -0.823 6.576 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.916 0.806 5.171 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.442 1.446 4.085 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.072 1.248 2.918 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.145 0.446 2.817 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.778 -1.000 3.821 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.668 -1.838 4.384 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.069 0.706 -1.078 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.005 -0.476 -1.096 0.00 0.00 +0.294 A ATOM 18 O LIG 1 10.971 -0.434 -1.861 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.725 -1.562 -0.258 0.00 0.00 -0.303 N ATOM 20 C LIG 1 8.723 -1.453 0.768 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.902 -0.318 0.802 0.00 0.00 +0.004 A ATOM 22 C LIG 1 6.912 -0.171 1.792 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.704 -1.143 2.772 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.553 -2.253 2.759 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.540 -2.411 1.774 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.076 0.747 -0.179 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 10.581 -2.767 -0.346 0.00 0.00 +0.085 C ATOM 28 C LIG 1 10.778 -3.286 -1.778 0.00 0.00 +0.030 C ATOM 29 C LIG 1 11.924 -2.552 0.352 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 9.337 1.676 -2.025 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 8.543 2.856 -2.047 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 10.961 4.300 -4.607 0.00 0.00 +0.128 C ATOM 33 N LIG 1 10.349 3.556 -3.538 0.00 0.00 -0.316 N ATOM 34 H LIG 1 10.720 2.638 -3.298 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.066 3.824 -3.108 0.00 0.00 +0.250 C ATOM 36 O LIG 1 8.399 4.775 -3.507 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 -0.411 -0.368 0.110 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.635 -0.764 0.774 0.00 0.00 +0.122 C ATOM 39 C LIG 1 -2.449 -1.873 0.053 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -3.280 -0.749 -0.590 0.00 0.00 +0.062 C ATOM 41 C LIG 1 -2.859 0.166 0.577 0.00 0.00 +0.050 C BRANCH 40 42 ATOM 42 N LIG 1 -4.740 -0.921 -0.602 0.00 0.00 -0.296 NA ATOM 43 C LIG 1 -5.178 -1.414 -1.928 0.00 0.00 +0.103 C ATOM 44 C LIG 1 -6.720 -1.482 -2.059 0.00 0.00 +0.120 C ATOM 45 N LIG 1 -7.293 -2.293 -0.962 0.00 0.00 -0.327 N ATOM 46 C LIG 1 -6.879 -1.798 0.368 0.00 0.00 +0.120 C ATOM 47 C LIG 1 -5.332 -1.770 0.452 0.00 0.00 +0.103 C BRANCH 45 48 ATOM 48 C LIG 1 -8.659 -2.555 -1.097 0.00 0.00 +0.043 A ATOM 49 C LIG 1 -9.717 -1.653 -1.019 0.00 0.00 +0.070 A ATOM 50 C LIG 1 -9.789 -0.198 -0.789 0.00 0.00 +0.256 C ATOM 51 N LIG 1 -11.115 0.149 -0.785 0.00 0.00 -0.222 N ATOM 52 C LIG 1 -11.911 -0.919 -1.073 0.00 0.00 +0.255 C ATOM 53 O LIG 1 -13.119 -0.956 -1.209 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 -8.846 0.559 -0.656 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 -11.031 -2.076 -1.193 0.00 0.00 +0.051 A ATOM 56 C LIG 1 -11.382 -3.390 -1.444 0.00 0.00 +0.014 A ATOM 57 C LIG 1 -10.347 -4.314 -1.521 0.00 0.00 +0.003 A ATOM 58 C LIG 1 -9.013 -3.899 -1.352 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 -11.617 1.514 -0.734 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -11.312 2.212 -2.064 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -11.136 1.616 -3.126 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -11.315 3.589 -2.030 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -11.117 4.052 -2.906 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -11.415 4.407 -0.931 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -11.336 5.627 -1.039 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -11.691 3.730 0.391 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -11.081 2.337 0.435 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12