REMARK Name = BDB038181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.617 -1.856 -2.248 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.621 -1.903 -3.311 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.622 -1.095 -2.923 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -0.290 0.054 -1.955 0.00 0.00 -0.001 C ATOM 5 C LIG 1 -0.658 -0.212 -0.470 0.00 0.00 +0.092 C ATOM 6 N LIG 1 -1.764 0.757 -0.554 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 -1.366 1.165 -1.910 0.00 0.00 +0.092 C ATOM 8 C LIG 1 1.132 0.570 -2.178 0.00 0.00 +0.028 C ATOM 9 C LIG 1 2.143 -0.540 -1.880 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.670 -3.665 -1.655 0.00 0.00 +0.147 A ATOM 11 C LIG 1 4.367 -4.923 -2.155 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 5.481 -6.231 -2.165 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 3.116 -5.069 -2.701 0.00 0.00 +0.137 A ATOM 14 N LIG 1 2.210 -4.074 -2.762 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 2.551 -2.887 -2.237 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.756 -2.672 -1.676 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 5.963 -3.441 -1.102 0.00 0.00 -0.298 N ATOM 18 H LIG 1 6.649 -3.968 -1.633 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 10.448 0.548 0.038 0.00 0.00 +0.186 A ATOM 20 C LIG 1 9.647 1.550 0.833 0.00 0.00 +0.294 A ATOM 21 O LIG 1 10.214 2.576 1.220 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 8.293 1.279 1.094 0.00 0.00 -0.303 N ATOM 23 C LIG 1 7.661 0.102 0.569 0.00 0.00 +0.053 A ATOM 24 C LIG 1 8.428 -0.808 -0.173 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.851 -1.975 -0.710 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.490 -2.259 -0.550 0.00 0.00 +0.033 A ATOM 27 C LIG 1 5.733 -1.363 0.200 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.307 -0.202 0.746 0.00 0.00 +0.028 A ATOM 29 C LIG 1 9.845 -0.561 -0.413 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 7.576 2.282 1.911 0.00 0.00 +0.085 C ATOM 31 C LIG 1 7.094 1.752 3.265 0.00 0.00 +0.030 C ATOM 32 C LIG 1 6.520 3.073 1.134 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 11.777 0.879 -0.169 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 12.539 0.087 -1.066 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 15.692 1.107 -2.930 0.00 0.00 +0.128 C ATOM 36 N LIG 1 14.435 0.509 -2.555 0.00 0.00 -0.316 N ATOM 37 H LIG 1 13.786 0.287 -3.299 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 13.939 0.676 -1.272 0.00 0.00 +0.250 C ATOM 39 O LIG 1 14.584 1.227 -0.382 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 -3.069 0.082 -0.584 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 -3.565 -0.281 0.830 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -3.780 0.974 1.699 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -4.447 0.637 3.035 0.00 0.00 +0.105 C ATOM 44 N LIG 1 -5.691 -0.120 2.823 0.00 0.00 -0.330 N ATOM 45 C LIG 1 -5.452 -1.389 2.110 0.00 0.00 +0.105 C ATOM 46 C LIG 1 -4.870 -1.096 0.727 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 -6.906 0.540 2.591 0.00 0.00 +0.030 A ATOM 48 C LIG 1 -8.116 -0.188 2.553 0.00 0.00 +0.029 A ATOM 49 C LIG 1 -9.317 0.458 2.294 0.00 0.00 -0.016 A ATOM 50 C LIG 1 -10.698 -0.096 2.208 0.00 0.00 +0.144 C ATOM 51 N LIG 1 -11.485 1.058 1.768 0.00 0.00 -0.282 N ATOM 52 C LIG 1 -10.732 2.227 1.843 0.00 0.00 +0.248 C ATOM 53 O LIG 1 -11.103 3.379 1.729 0.00 0.00 -0.270 OA ATOM 54 C LIG 1 -9.345 1.829 2.102 0.00 0.00 +0.042 A ATOM 55 C LIG 1 -8.210 2.603 2.177 0.00 0.00 +0.015 A ATOM 56 C LIG 1 -6.997 1.946 2.429 0.00 0.00 +0.024 A BRANCH 51 57 ATOM 57 C LIG 1 -12.953 1.048 1.776 0.00 0.00 +0.163 C ATOM 58 C LIG 1 -13.501 -0.374 1.572 0.00 0.00 +0.240 C ATOM 59 O LIG 1 -13.506 -1.220 2.464 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 -13.848 -0.724 0.288 0.00 0.00 -0.255 N ATOM 61 H LIG 1 -14.097 -1.694 0.147 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 -13.652 0.007 -0.855 0.00 0.00 +0.219 C ATOM 63 O LIG 1 -13.750 -0.518 -1.960 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 -13.256 1.453 -0.680 0.00 0.00 +0.098 C ATOM 65 C LIG 1 -13.597 1.951 0.718 0.00 0.00 +0.041 C ENDBRANCH 51 57 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 11