REMARK Name = BDB038068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.365 -4.216 -1.304 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -2.237 -5.562 -1.622 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -3.558 -6.663 -1.633 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.976 -5.981 -1.957 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.094 -5.160 -2.006 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.094 -3.866 -1.703 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.296 -3.387 -1.335 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.979 -2.967 -1.787 0.00 0.00 -0.295 N ATOM 9 C LIG 1 0.523 -1.645 -2.261 0.00 0.00 +0.143 C ATOM 10 C LIG 1 1.676 -0.780 -2.810 0.00 0.00 +0.173 C ATOM 11 O LIG 1 2.461 -1.442 -3.830 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 2.323 -2.873 -3.849 0.00 0.00 +0.179 C ATOM 13 C LIG 1 2.196 -3.476 -2.447 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 2.607 -0.254 -1.702 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 3.321 0.874 -2.233 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 4.395 1.343 -1.531 0.00 0.00 +0.121 A ATOM 17 C LIG 1 4.820 0.885 -0.282 0.00 0.00 +0.059 A ATOM 18 C LIG 1 5.952 1.476 0.252 0.00 0.00 +0.053 A ATOM 19 C LIG 1 6.667 1.186 1.492 0.00 0.00 +0.255 C ATOM 20 N LIG 1 7.708 2.069 1.566 0.00 0.00 -0.222 N ATOM 21 C LIG 1 7.778 2.851 0.442 0.00 0.00 +0.255 C ATOM 22 O LIG 1 8.601 3.698 0.152 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 6.363 0.286 2.250 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 6.640 2.486 -0.397 0.00 0.00 +0.050 A ATOM 25 C LIG 1 6.238 2.966 -1.624 0.00 0.00 +0.017 A ATOM 26 C LIG 1 5.101 2.380 -2.189 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 27 C LIG 1 8.788 2.014 2.541 0.00 0.00 +0.171 C ATOM 28 C LIG 1 9.728 0.857 2.178 0.00 0.00 +0.240 C ATOM 29 O LIG 1 9.776 0.334 1.067 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 10.581 0.444 3.175 0.00 0.00 -0.255 N ATOM 31 H LIG 1 11.164 -0.346 2.935 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 10.447 0.687 4.519 0.00 0.00 +0.219 C ATOM 33 O LIG 1 11.051 0.018 5.347 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 9.543 1.835 4.900 0.00 0.00 +0.098 C ATOM 35 C LIG 1 8.325 1.880 3.989 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -3.641 -3.714 -0.932 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -4.350 -4.077 -1.564 0.00 0.00 +0.154 HD BRANCH 36 42 ATOM 38 N LIG 1 -5.237 1.182 1.467 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -4.785 -0.026 0.855 0.00 0.00 +0.052 A ATOM 40 C LIG 1 -5.657 -0.728 0.013 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -5.255 -1.938 -0.580 0.00 0.00 +0.033 A ATOM 42 C LIG 1 -3.974 -2.465 -0.373 0.00 0.00 +0.033 A ATOM 43 C LIG 1 -3.113 -1.759 0.467 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -6.995 -0.208 -0.256 0.00 0.00 +0.061 A ATOM 45 C LIG 1 -7.417 0.946 0.284 0.00 0.00 +0.186 A ATOM 46 C LIG 1 -3.506 -0.554 1.068 0.00 0.00 +0.028 A ATOM 47 C LIG 1 -6.498 1.716 1.199 0.00 0.00 +0.294 A ATOM 48 O LIG 1 -6.892 2.783 1.675 0.00 0.00 -0.264 OA BRANCH 38 50 ATOM 49 C LIG 1 -3.485 2.923 1.640 0.00 0.00 +0.027 C ATOM 50 C LIG 1 -4.375 1.935 2.377 0.00 0.00 +0.122 C ENDBRANCH 38 50 BRANCH 45 51 ATOM 51 O LIG 1 -8.650 1.531 0.071 0.00 0.00 -0.477 OA BRANCH 51 52 ATOM 52 C LIG 1 -9.503 0.989 -0.931 0.00 0.00 +0.324 C BRANCH 52 53 ATOM 53 C LIG 1 -10.711 1.899 -1.153 0.00 0.00 +0.250 C ATOM 54 N LIG 1 -10.934 2.808 -0.138 0.00 0.00 -0.316 N ATOM 55 H LIG 1 -10.162 2.948 0.512 0.00 0.00 +0.148 HD ATOM 56 C LIG 1 -11.930 3.837 -0.265 0.00 0.00 +0.128 C ATOM 57 O LIG 1 -11.428 1.797 -2.146 0.00 0.00 -0.272 OA ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 45 51 ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 11