REMARK Name = BDB037931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.811 0.989 1.692 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.317 1.714 1.433 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -1.478 0.979 1.207 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -2.671 1.626 0.870 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.717 3.020 0.738 0.00 0.00 -0.044 A ATOM 6 C LIG 1 -1.534 3.747 0.945 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.342 3.098 1.283 0.00 0.00 +0.046 A BRANCH 5 8 ATOM 8 C LIG 1 -3.993 3.748 0.346 0.00 0.00 +0.021 C ATOM 9 C LIG 1 -4.362 3.461 -1.119 0.00 0.00 +0.023 C ATOM 10 C LIG 1 -5.810 3.850 -1.403 0.00 0.00 +0.085 C ATOM 11 N LIG 1 -6.782 3.154 -0.556 0.00 0.00 -0.302 NA ATOM 12 C LIG 1 -6.234 2.580 0.675 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -5.170 3.481 1.304 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 14 C LIG 1 -7.669 2.234 -1.280 0.00 0.00 +0.087 C BRANCH 14 15 ATOM 15 C LIG 1 -6.989 1.030 -1.949 0.00 0.00 +0.051 C BRANCH 15 16 ATOM 16 C LIG 1 -7.983 0.146 -2.717 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -9.040 -0.508 -1.848 0.00 0.00 -0.019 A ATOM 18 C LIG 1 -10.403 -0.248 -2.089 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -11.348 -0.851 -1.277 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -12.836 -0.767 -1.323 0.00 0.00 +0.144 C ATOM 21 N LIG 1 -13.238 -1.545 -0.159 0.00 0.00 -0.282 N ATOM 22 C LIG 1 -12.160 -2.186 0.432 0.00 0.00 +0.248 C ATOM 23 O LIG 1 -12.167 -3.007 1.329 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 -10.953 -1.701 -0.247 0.00 0.00 +0.042 A ATOM 25 C LIG 1 -9.630 -1.990 0.016 0.00 0.00 +0.014 A ATOM 26 C LIG 1 -8.669 -1.386 -0.798 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -14.633 -1.908 0.063 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -14.984 -3.224 -0.647 0.00 0.00 +0.240 C ATOM 29 O LIG 1 -14.461 -3.589 -1.700 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 -16.028 -3.941 -0.106 0.00 0.00 -0.255 N ATOM 31 H LIG 1 -16.290 -4.780 -0.604 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 -16.861 -3.566 0.918 0.00 0.00 +0.219 C ATOM 33 O LIG 1 -17.878 -4.206 1.169 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 -16.516 -2.285 1.641 0.00 0.00 +0.098 C ATOM 35 C LIG 1 -15.030 -1.975 1.537 0.00 0.00 +0.041 C ENDBRANCH 21 27 ENDBRANCH 16 17 BRANCH 16 36 ATOM 36 O LIG 1 -7.243 -0.870 -3.398 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -7.826 -1.641 -3.501 0.00 0.00 +0.210 HD ENDBRANCH 16 36 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 1.665 1.497 2.721 0.00 0.00 +0.234 C BRANCH 38 41 ATOM 39 N LIG 1 4.986 -0.045 1.607 0.00 0.00 -0.299 N ATOM 40 C LIG 1 3.548 -0.001 1.889 0.00 0.00 +0.114 C ATOM 41 C LIG 1 3.132 1.425 2.279 0.00 0.00 +0.044 C ATOM 42 C LIG 1 3.433 2.404 1.129 0.00 0.00 +0.010 C ATOM 43 C LIG 1 4.671 2.014 0.322 0.00 0.00 +0.019 C ATOM 44 C LIG 1 5.648 1.163 1.129 0.00 0.00 +0.108 C BRANCH 39 50 ATOM 45 C LIG 1 7.348 -2.561 0.603 0.00 0.00 +0.147 A ATOM 46 C LIG 1 6.612 -3.727 0.773 0.00 0.00 +0.099 A ATOM 47 CL LIG 1 7.239 -5.297 0.455 0.00 0.00 -0.078 Cl ATOM 48 C LIG 1 5.331 -3.572 1.236 0.00 0.00 +0.137 A ATOM 49 N LIG 1 4.781 -2.376 1.511 0.00 0.00 -0.221 NA ATOM 50 C LIG 1 5.535 -1.281 1.318 0.00 0.00 +0.220 A ATOM 51 N LIG 1 6.804 -1.354 0.874 0.00 0.00 -0.198 NA BRANCH 45 52 ATOM 52 N LIG 1 8.671 -2.666 0.088 0.00 0.00 -0.298 N ATOM 53 H LIG 1 9.112 -3.510 0.445 0.00 0.00 +0.154 HD BRANCH 52 62 ATOM 54 C LIG 1 14.261 -0.687 -1.421 0.00 0.00 +0.186 A ATOM 55 C LIG 1 13.899 0.762 -1.662 0.00 0.00 +0.293 A ATOM 56 O LIG 1 14.795 1.561 -1.949 0.00 0.00 -0.264 OA ATOM 57 N LIG 1 12.561 1.130 -1.546 0.00 0.00 -0.308 N ATOM 58 C LIG 1 12.204 2.515 -1.809 0.00 0.00 +0.152 C ATOM 59 C LIG 1 11.553 0.203 -1.153 0.00 0.00 +0.052 A ATOM 60 C LIG 1 11.913 -1.120 -0.880 0.00 0.00 +0.004 A ATOM 61 C LIG 1 10.943 -2.047 -0.459 0.00 0.00 +0.033 A ATOM 62 C LIG 1 9.600 -1.681 -0.294 0.00 0.00 +0.033 A ATOM 63 C LIG 1 9.248 -0.373 -0.625 0.00 0.00 +0.025 A ATOM 64 C LIG 1 10.208 0.564 -1.031 0.00 0.00 +0.028 A ATOM 65 C LIG 1 13.300 -1.548 -1.047 0.00 0.00 +0.061 A BRANCH 54 66 ATOM 66 O LIG 1 15.596 -0.997 -1.610 0.00 0.00 -0.477 OA BRANCH 66 67 ATOM 67 C LIG 1 16.036 -2.334 -1.421 0.00 0.00 +0.324 C BRANCH 67 71 ATOM 68 C LIG 1 16.795 -1.910 2.274 0.00 0.00 +0.128 C ATOM 69 N LIG 1 16.703 -1.752 0.846 0.00 0.00 -0.316 N ATOM 70 H LIG 1 16.721 -0.812 0.460 0.00 0.00 +0.148 HD ATOM 71 C LIG 1 16.149 -2.733 0.051 0.00 0.00 +0.250 C ATOM 72 O LIG 1 15.800 -3.837 0.460 0.00 0.00 -0.272 OA ENDBRANCH 67 71 ENDBRANCH 66 67 ENDBRANCH 54 66 ENDBRANCH 52 62 ENDBRANCH 45 52 ENDBRANCH 39 50 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 16