REMARK Name = BDB038174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.594 -1.476 -2.062 0.00 0.00 -0.298 N ATOM 2 C LIG 1 -0.162 -1.481 -2.189 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -0.141 -1.374 -0.689 0.00 0.00 +0.007 C ATOM 4 C LIG 1 0.912 -0.524 -0.034 0.00 0.00 +0.041 C ATOM 5 C LIG 1 1.632 -1.856 0.339 0.00 0.00 +0.120 C ATOM 6 C LIG 1 0.273 -2.584 0.113 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -1.576 -0.950 -0.725 0.00 0.00 +0.116 C ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -4.630 -0.413 -3.661 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -4.292 -0.499 -5.006 0.00 0.00 +0.099 A ATOM 10 CL LIG 1 -5.380 -0.103 -6.279 0.00 0.00 -0.078 Cl ATOM 11 C LIG 1 -3.012 -0.911 -5.289 0.00 0.00 +0.137 A ATOM 12 N LIG 1 -2.107 -1.227 -4.345 0.00 0.00 -0.221 NA ATOM 13 C LIG 1 -2.501 -1.128 -3.065 0.00 0.00 +0.220 A ATOM 14 N LIG 1 -3.734 -0.729 -2.702 0.00 0.00 -0.198 NA BRANCH 8 15 ATOM 15 N LIG 1 -5.955 -0.040 -3.314 0.00 0.00 -0.298 N ATOM 16 H LIG 1 -6.308 0.651 -3.970 0.00 0.00 +0.154 HD BRANCH 15 24 ATOM 17 C LIG 1 -10.660 1.336 0.321 0.00 0.00 +0.186 A ATOM 18 C LIG 1 -10.190 0.624 1.564 0.00 0.00 +0.294 A ATOM 19 O LIG 1 -10.954 0.594 2.532 0.00 0.00 -0.264 OA ATOM 20 N LIG 1 -8.915 0.043 1.563 0.00 0.00 -0.303 N ATOM 21 C LIG 1 -8.131 -0.008 0.359 0.00 0.00 +0.053 A ATOM 22 C LIG 1 -8.598 0.650 -0.787 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.849 0.642 -1.980 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.618 -0.018 -2.074 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.187 -0.716 -0.950 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -6.922 -0.706 0.248 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.882 1.343 -0.770 0.00 0.00 +0.061 A BRANCH 20 28 ATOM 28 C LIG 1 -8.431 -0.586 2.813 0.00 0.00 +0.085 C ATOM 29 C LIG 1 -8.450 0.368 4.016 0.00 0.00 +0.030 C ATOM 30 C LIG 1 -9.173 -1.889 3.118 0.00 0.00 +0.030 C ENDBRANCH 20 28 BRANCH 17 31 ATOM 31 O LIG 1 -11.900 1.936 0.426 0.00 0.00 -0.477 OA BRANCH 31 32 ATOM 32 C LIG 1 -12.472 2.541 -0.727 0.00 0.00 +0.324 C BRANCH 32 36 ATOM 33 C LIG 1 -15.668 3.105 1.262 0.00 0.00 +0.128 C ATOM 34 N LIG 1 -14.411 2.616 0.762 0.00 0.00 -0.316 N ATOM 35 H LIG 1 -13.771 2.148 1.401 0.00 0.00 +0.148 HD ATOM 36 C LIG 1 -13.869 3.079 -0.418 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -14.455 3.837 -1.186 0.00 0.00 -0.272 OA ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 17 31 ENDBRANCH 15 24 ENDBRANCH 8 15 ENDBRANCH 1 13 BRANCH 5 38 ATOM 38 O LIG 1 2.689 -2.273 -0.556 0.00 0.00 -0.373 OA BRANCH 38 39 ATOM 39 C LIG 1 3.961 -1.639 -0.392 0.00 0.00 +0.122 C ATOM 40 C LIG 1 4.884 -2.568 0.387 0.00 0.00 +0.050 C ATOM 41 C LIG 1 6.272 -1.950 0.555 0.00 0.00 +0.107 C ATOM 42 N LIG 1 6.656 -1.150 -0.620 0.00 0.00 -0.330 N ATOM 43 C LIG 1 6.024 -1.556 -1.880 0.00 0.00 +0.107 C ATOM 44 C LIG 1 4.518 -1.322 -1.783 0.00 0.00 +0.050 C BRANCH 42 45 ATOM 45 C LIG 1 7.864 -0.456 -0.631 0.00 0.00 +0.030 A ATOM 46 C LIG 1 8.846 -0.650 0.358 0.00 0.00 +0.037 A ATOM 47 C LIG 1 10.020 0.082 0.294 0.00 0.00 +0.051 A ATOM 48 C LIG 1 11.184 0.075 1.177 0.00 0.00 +0.255 C ATOM 49 N LIG 1 12.082 0.964 0.651 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.569 1.597 -0.450 0.00 0.00 +0.254 C ATOM 51 O LIG 1 12.068 2.476 -1.127 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 11.272 -0.598 2.186 0.00 0.00 -0.270 OA ATOM 53 C LIG 1 10.255 1.010 -0.695 0.00 0.00 +0.050 A ATOM 54 C LIG 1 9.323 1.266 -1.673 0.00 0.00 +0.015 A ATOM 55 C LIG 1 8.130 0.528 -1.625 0.00 0.00 +0.024 A BRANCH 49 56 ATOM 56 C LIG 1 13.320 1.380 1.292 0.00 0.00 +0.171 C ATOM 57 C LIG 1 12.992 2.293 2.478 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.940 2.921 2.591 0.00 0.00 -0.273 OA ATOM 59 N LIG 1 13.991 2.435 3.416 0.00 0.00 -0.255 N ATOM 60 H LIG 1 13.775 3.036 4.200 0.00 0.00 +0.158 HD ATOM 61 C LIG 1 15.154 1.714 3.520 0.00 0.00 +0.219 C ATOM 62 O LIG 1 15.905 1.860 4.480 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 15.478 0.785 2.374 0.00 0.00 +0.098 C ATOM 64 C LIG 1 14.211 0.226 1.744 0.00 0.00 +0.041 C ENDBRANCH 49 56 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11