REMARK Name = BDB038172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.771 1.160 -2.090 0.00 0.00 -0.299 N ATOM 2 C LIG 1 3.678 0.744 -0.685 0.00 0.00 +0.110 C ATOM 3 C LIG 1 2.977 1.814 0.149 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.572 2.116 -0.385 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.437 1.855 -1.887 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.763 2.090 -2.595 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.534 -1.740 -3.262 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.137 -1.816 -4.589 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.656 -3.054 -5.666 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.287 -0.831 -5.020 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.835 0.160 -4.227 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 4.227 0.162 -2.945 0.00 0.00 +0.220 A ATOM 13 N LIG 1 5.070 -0.763 -2.454 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.477 -2.679 -2.779 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.274 -3.611 -3.119 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.730 -0.135 1.777 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.479 -1.376 2.197 0.00 0.00 +0.294 A ATOM 18 O LIG 1 11.321 -1.276 3.096 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 10.179 -2.594 1.562 0.00 0.00 -0.303 N ATOM 20 C LIG 1 9.226 -2.649 0.489 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.555 -1.478 0.110 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.622 -1.482 -0.950 0.00 0.00 +0.033 A ATOM 23 C LIG 1 7.319 -2.647 -1.654 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.998 -3.809 -1.282 0.00 0.00 +0.025 A ATOM 25 C LIG 1 8.929 -3.811 -0.230 0.00 0.00 +0.028 A ATOM 26 C LIG 1 8.824 -0.218 0.793 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 10.926 -3.779 2.038 0.00 0.00 +0.085 C ATOM 28 C LIG 1 11.963 -4.290 1.035 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.046 -4.880 2.645 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 10.060 1.011 2.475 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 9.343 2.209 2.260 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 9.404 5.204 -0.085 0.00 0.00 +0.128 C ATOM 33 N LIG 1 9.105 4.270 0.975 0.00 0.00 -0.316 N ATOM 34 H LIG 1 8.694 4.636 1.823 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 9.711 3.023 1.010 0.00 0.00 +0.250 C ATOM 36 O LIG 1 10.446 2.614 0.116 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 0.623 1.310 0.327 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -0.678 1.899 0.572 0.00 0.00 +0.122 C ATOM 39 C LIG 1 -1.601 1.103 1.523 0.00 0.00 +0.050 C ATOM 40 C LIG 1 -2.258 0.472 0.273 0.00 0.00 +0.062 C ATOM 41 C LIG 1 -1.754 1.702 -0.520 0.00 0.00 +0.050 C BRANCH 40 42 ATOM 42 N LIG 1 -3.726 0.524 0.390 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 -4.199 -0.459 1.371 0.00 0.00 +0.085 C ATOM 44 C LIG 1 -5.689 -0.235 1.662 0.00 0.00 +0.023 C ATOM 45 C LIG 1 -6.487 0.166 0.404 0.00 0.00 +0.021 C ATOM 46 C LIG 1 -5.761 -0.307 -0.861 0.00 0.00 +0.023 C ATOM 47 C LIG 1 -4.345 0.285 -0.930 0.00 0.00 +0.085 C BRANCH 45 48 ATOM 48 C LIG 1 -7.934 -0.304 0.457 0.00 0.00 -0.043 A ATOM 49 C LIG 1 -8.970 0.647 0.474 0.00 0.00 +0.017 A ATOM 50 C LIG 1 -10.272 0.183 0.526 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -11.540 0.911 0.542 0.00 0.00 +0.255 C ATOM 52 N LIG 1 -12.531 -0.026 0.646 0.00 0.00 -0.222 N ATOM 53 C LIG 1 -12.021 -1.298 0.618 0.00 0.00 +0.254 C ATOM 54 O LIG 1 -12.613 -2.359 0.640 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 -11.634 2.121 0.452 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 -10.567 -1.166 0.561 0.00 0.00 +0.049 A ATOM 57 C LIG 1 -9.582 -2.130 0.539 0.00 0.00 +0.014 A ATOM 58 C LIG 1 -8.255 -1.687 0.485 0.00 0.00 +0.005 A BRANCH 52 59 ATOM 59 C LIG 1 -13.957 0.248 0.555 0.00 0.00 +0.171 C ATOM 60 C LIG 1 -14.327 0.539 -0.904 0.00 0.00 +0.240 C ATOM 61 O LIG 1 -13.693 0.110 -1.867 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 -15.493 1.247 -1.095 0.00 0.00 -0.255 N ATOM 63 H LIG 1 -15.757 1.413 -2.057 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 -16.327 1.774 -0.140 0.00 0.00 +0.219 C ATOM 65 O LIG 1 -17.358 2.361 -0.454 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 -15.948 1.528 1.302 0.00 0.00 +0.098 C ATOM 67 C LIG 1 -14.441 1.377 1.460 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12