REMARK Name = BDB038127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.366 -1.251 -3.006 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -1.056 -1.279 -3.666 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.098 -0.226 -3.050 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -0.187 -0.105 -1.579 0.00 0.00 -0.294 NA ATOM 5 C LIG 1 -0.876 -1.248 -0.966 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -2.309 -1.461 -1.546 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.126 1.052 -3.047 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.820 1.865 -4.127 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -5.779 3.212 -4.597 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.691 1.533 -4.829 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.882 0.509 -4.495 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.205 -0.213 -3.409 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.332 0.015 -2.709 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.298 1.311 -2.298 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.376 2.298 -2.081 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -10.402 0.108 2.083 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.468 -1.389 1.875 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -11.284 -2.050 2.521 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.593 -1.960 0.952 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -9.645 -3.401 0.755 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.705 -1.172 0.165 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -8.703 0.217 0.327 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.877 1.021 -0.479 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.029 0.463 -1.446 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -7.024 -0.927 -1.582 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.848 -1.735 -0.788 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -9.560 0.838 1.332 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -11.248 0.601 3.059 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -11.282 1.986 3.336 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 -9.234 4.596 5.192 0.00 0.00 +0.128 C ATOM 31 N LIG 1 -10.212 3.920 4.375 0.00 0.00 -0.316 N ATOM 32 H LIG 1 -11.119 4.357 4.270 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 -10.095 2.562 4.123 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -9.124 1.901 4.480 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.931 0.533 -0.846 0.00 0.00 +0.019 C ATOM 36 C LIG 1 1.573 1.660 -1.700 0.00 0.00 +0.028 C ATOM 37 C LIG 1 0.280 1.259 0.366 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 C LIG 1 2.016 -0.494 -0.318 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.636 -1.376 -1.426 0.00 0.00 +0.024 C ATOM 40 C LIG 1 3.678 -2.347 -0.864 0.00 0.00 +0.105 C ATOM 41 N LIG 1 4.706 -1.633 -0.108 0.00 0.00 -0.328 N ATOM 42 C LIG 1 4.182 -0.837 1.009 0.00 0.00 +0.105 C ATOM 43 C LIG 1 3.157 0.177 0.489 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 5.919 -1.249 -0.684 0.00 0.00 +0.070 A ATOM 45 C LIG 1 7.071 -1.023 0.106 0.00 0.00 +0.157 A ATOM 46 F LIG 1 6.990 -1.205 1.437 0.00 0.00 -0.203 F ATOM 47 C LIG 1 8.299 -0.656 -0.453 0.00 0.00 +0.077 A ATOM 48 C LIG 1 8.393 -0.498 -1.840 0.00 0.00 +0.061 A ATOM 49 C LIG 1 7.284 -0.715 -2.653 0.00 0.00 +0.123 A ATOM 50 C LIG 1 6.071 -1.106 -2.076 0.00 0.00 +0.071 A BRANCH 47 51 ATOM 51 C LIG 1 9.528 -0.429 0.357 0.00 0.00 +0.248 C ATOM 52 N LIG 1 9.456 -0.624 1.717 0.00 0.00 -0.300 N ATOM 53 H LIG 1 8.620 -1.048 2.117 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 10.573 -0.087 -0.193 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 10.644 -0.557 2.553 0.00 0.00 +0.160 C ATOM 56 C LIG 1 10.378 -1.250 3.892 0.00 0.00 +0.240 C ATOM 57 O LIG 1 9.434 -2.014 4.083 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 11.283 -0.982 4.890 0.00 0.00 -0.255 N ATOM 59 H LIG 1 11.120 -1.452 5.771 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 12.149 0.082 4.946 0.00 0.00 +0.219 C ATOM 61 O LIG 1 12.764 0.341 5.978 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.334 0.879 3.675 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.070 0.881 2.829 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 49 64 ATOM 64 O LIG 1 7.514 -0.529 -3.988 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 6.384 -0.553 -4.854 0.00 0.00 +0.277 C ENDBRANCH 49 64 ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 4 35 TORSDOF 12