REMARK Name = BDB037956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.988 2.408 -1.326 0.00 0.00 -0.299 N ATOM 2 C LIG 1 3.258 0.998 -1.047 0.00 0.00 +0.109 C ATOM 3 C LIG 1 2.239 0.445 -0.047 0.00 0.00 +0.038 C ATOM 4 C LIG 1 0.792 0.697 -0.533 0.00 0.00 +0.060 C ATOM 5 C LIG 1 0.590 2.194 -0.845 0.00 0.00 +0.038 C ATOM 6 C LIG 1 1.647 2.676 -1.845 0.00 0.00 +0.109 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.971 3.854 1.307 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.490 5.155 1.355 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.063 6.337 2.466 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.495 5.462 0.463 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.986 4.578 -0.416 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.492 3.334 -0.418 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.478 2.965 0.418 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.019 3.479 2.189 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.876 3.903 3.101 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 8.880 -1.522 0.018 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.555 -1.914 1.312 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.294 -2.900 1.323 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.317 -1.131 2.439 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.976 -1.499 3.682 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.476 0.020 2.395 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.852 0.363 1.192 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.024 1.498 1.119 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.789 2.303 2.236 0.00 0.00 +0.033 A ATOM 25 C LIG 1 7.438 1.964 3.428 0.00 0.00 +0.025 A ATOM 26 C LIG 1 8.261 0.834 3.514 0.00 0.00 +0.028 A ATOM 27 C LIG 1 8.075 -0.446 -0.004 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 9.172 -2.332 -1.065 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 8.680 -1.962 -2.341 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 10.626 -3.402 -3.259 0.00 0.00 +0.089 C ATOM 31 C LIG 1 9.200 -2.932 -3.391 0.00 0.00 +0.167 C ATOM 32 O LIG 1 8.502 -3.269 -4.350 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 N LIG 1 -0.155 0.095 0.431 0.00 0.00 -0.299 NA ATOM 34 C LIG 1 -0.396 0.887 1.633 0.00 0.00 +0.105 C BRANCH 33 35 ATOM 35 C LIG 1 -1.361 -0.512 -0.176 0.00 0.00 +0.060 C ATOM 36 C LIG 1 -2.466 0.470 -0.592 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -3.767 -0.267 -0.905 0.00 0.00 +0.106 C ATOM 38 N LIG 1 -4.249 -1.007 0.270 0.00 0.00 -0.330 N ATOM 39 C LIG 1 -3.273 -1.338 1.316 0.00 0.00 +0.106 C ATOM 40 C LIG 1 -1.914 -1.654 0.703 0.00 0.00 +0.038 C BRANCH 38 41 ATOM 41 C LIG 1 -5.618 -1.107 0.511 0.00 0.00 +0.030 A ATOM 42 C LIG 1 -6.546 -1.065 -0.547 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -7.898 -1.161 -0.262 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -9.057 -1.112 -1.150 0.00 0.00 +0.255 C ATOM 45 N LIG 1 -10.165 -1.275 -0.362 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -9.825 -1.354 0.963 0.00 0.00 +0.254 C ATOM 47 O LIG 1 -10.552 -1.446 1.933 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -8.990 -0.932 -2.350 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 -8.367 -1.305 1.025 0.00 0.00 +0.050 A ATOM 50 C LIG 1 -7.511 -1.364 2.099 0.00 0.00 +0.015 A ATOM 51 C LIG 1 -6.137 -1.266 1.827 0.00 0.00 +0.024 A BRANCH 45 52 ATOM 52 C LIG 1 -11.542 -1.127 -0.807 0.00 0.00 +0.171 C ATOM 53 C LIG 1 -11.847 0.361 -1.017 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.198 1.274 -0.510 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -12.957 0.640 -1.783 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -13.150 1.624 -1.929 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -13.647 -0.226 -2.595 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -14.477 0.185 -3.399 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -13.351 -1.696 -2.412 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -11.886 -1.919 -2.066 0.00 0.00 +0.041 C ENDBRANCH 45 52 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 10