REMARK Name = BDB038123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.581 -4.258 1.108 0.00 0.00 +0.147 A ATOM 2 C LIG 1 1.195 -5.588 1.163 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 1.965 -6.833 0.263 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.149 -5.876 2.003 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.492 -4.950 2.745 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.072 -3.679 2.647 0.00 0.00 +0.220 A ATOM 7 N LIG 1 0.946 -3.322 1.845 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.686 -2.698 3.428 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -0.503 -1.330 2.913 0.00 0.00 +0.143 C ATOM 10 C LIG 1 -1.112 -0.307 3.894 0.00 0.00 +0.173 C ATOM 11 O LIG 1 -2.495 -0.611 4.170 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 -2.619 -1.924 4.737 0.00 0.00 +0.179 C ATOM 13 C LIG 1 -2.075 -3.009 3.795 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 -0.992 1.130 3.354 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 -1.356 1.246 1.973 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.673 1.385 1.634 0.00 0.00 +0.124 A ATOM 17 C LIG 1 -2.936 1.219 0.268 0.00 0.00 +0.092 A ATOM 18 C LIG 1 -4.237 1.323 -0.247 0.00 0.00 +0.136 A ATOM 19 C LIG 1 -5.298 1.604 0.635 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -5.023 1.790 2.001 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.721 1.680 2.497 0.00 0.00 +0.046 A BRANCH 19 22 ATOM 22 C LIG 1 -6.733 1.731 0.225 0.00 0.00 +0.248 C ATOM 23 N LIG 1 -7.098 1.191 -0.986 0.00 0.00 -0.300 N ATOM 24 H LIG 1 -6.347 0.928 -1.625 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -7.543 2.283 0.965 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.416 1.397 -1.559 0.00 0.00 +0.160 C ATOM 27 C LIG 1 -8.385 0.993 -3.038 0.00 0.00 +0.240 C ATOM 28 O LIG 1 -7.345 0.872 -3.686 0.00 0.00 -0.273 OA ATOM 29 N LIG 1 -9.608 0.790 -3.631 0.00 0.00 -0.255 N ATOM 30 H LIG 1 -9.580 0.513 -4.603 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 -10.793 0.535 -2.989 0.00 0.00 +0.219 C ATOM 32 O LIG 1 -11.766 0.109 -3.604 0.00 0.00 -0.275 OA ATOM 33 C LIG 1 -10.839 0.838 -1.509 0.00 0.00 +0.098 C ATOM 34 C LIG 1 -9.494 0.584 -0.849 0.00 0.00 +0.041 C ENDBRANCH 23 26 ENDBRANCH 19 22 BRANCH 18 35 ATOM 35 O LIG 1 -4.539 1.169 -1.575 0.00 0.00 -0.494 OA ATOM 36 C LIG 1 -3.468 0.979 -2.493 0.00 0.00 +0.277 C ENDBRANCH 18 35 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 37 ATOM 37 N LIG 1 2.637 -3.873 0.238 0.00 0.00 -0.298 N ATOM 38 H LIG 1 3.383 -4.561 0.279 0.00 0.00 +0.154 HD BRANCH 37 46 ATOM 39 C LIG 1 6.864 0.252 -1.338 0.00 0.00 +0.186 A ATOM 40 C LIG 1 5.979 1.473 -1.327 0.00 0.00 +0.294 A ATOM 41 O LIG 1 6.514 2.572 -1.494 0.00 0.00 -0.264 OA ATOM 42 N LIG 1 4.602 1.300 -1.146 0.00 0.00 -0.303 N ATOM 43 C LIG 1 4.061 0.016 -0.794 0.00 0.00 +0.053 A ATOM 44 C LIG 1 4.914 -1.098 -0.766 0.00 0.00 +0.004 A ATOM 45 C LIG 1 4.426 -2.376 -0.429 0.00 0.00 +0.033 A ATOM 46 C LIG 1 3.087 -2.577 -0.078 0.00 0.00 +0.033 A ATOM 47 C LIG 1 2.240 -1.471 -0.124 0.00 0.00 +0.025 A ATOM 48 C LIG 1 2.717 -0.196 -0.462 0.00 0.00 +0.028 A ATOM 49 C LIG 1 6.331 -0.951 -1.081 0.00 0.00 +0.061 A BRANCH 42 50 ATOM 50 C LIG 1 3.730 2.494 -1.238 0.00 0.00 +0.085 C ATOM 51 C LIG 1 3.889 3.258 -2.561 0.00 0.00 +0.030 C ATOM 52 C LIG 1 3.903 3.421 -0.034 0.00 0.00 +0.030 C ENDBRANCH 42 50 BRANCH 39 53 ATOM 53 O LIG 1 8.193 0.499 -1.622 0.00 0.00 -0.477 OA BRANCH 53 54 ATOM 54 C LIG 1 9.109 -0.588 -1.644 0.00 0.00 +0.324 C BRANCH 54 58 ATOM 55 C LIG 1 11.912 1.910 -2.275 0.00 0.00 +0.128 C ATOM 56 N LIG 1 10.680 1.270 -1.897 0.00 0.00 -0.316 N ATOM 57 H LIG 1 9.828 1.824 -1.845 0.00 0.00 +0.148 HD ATOM 58 C LIG 1 10.520 -0.097 -1.965 0.00 0.00 +0.250 C ATOM 59 O LIG 1 11.431 -0.876 -2.235 0.00 0.00 -0.272 OA ENDBRANCH 54 58 ENDBRANCH 53 54 ENDBRANCH 39 53 ENDBRANCH 37 46 ENDBRANCH 1 37 TORSDOF 13