REMARK Name = BDB041923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.704 1.061 -1.029 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.905 0.622 -0.159 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.195 0.605 -1.024 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.960 -0.366 -1.002 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.472 1.767 -1.778 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.395 2.638 -1.999 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.372 3.917 -2.551 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.112 4.213 -2.990 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.333 3.306 -2.400 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.078 2.315 -1.740 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.016 1.045 -0.072 0.00 0.00 -0.027 A ATOM 12 C LIG 1 -0.202 0.807 -0.737 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.417 1.350 -0.274 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.392 2.145 0.882 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.197 2.372 1.562 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.995 1.825 1.091 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.302 0.436 -0.609 0.00 0.00 +0.100 C ATOM 18 C LIG 1 3.551 1.312 -0.451 0.00 0.00 +0.033 C BRANCH 17 20 ATOM 19 C LIG 1 2.830 -1.244 1.166 0.00 0.00 +0.241 C ATOM 20 N LIG 1 2.504 -0.923 -0.130 0.00 0.00 -0.305 N ATOM 21 H LIG 1 2.567 -1.654 -0.821 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 2.953 -0.447 2.088 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 2.265 -3.628 0.892 0.00 0.00 +0.019 C ATOM 24 C LIG 1 3.111 -2.700 1.371 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 4.304 -3.009 2.237 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 5.568 -2.656 1.585 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 6.663 -2.460 2.538 0.00 0.00 +0.100 C ATOM 28 C LIG 1 7.942 -1.892 1.861 0.00 0.00 +0.100 C ATOM 29 N LIG 1 8.089 -2.132 0.401 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 7.451 -3.425 0.070 0.00 0.00 +0.100 C ATOM 31 C LIG 1 5.971 -3.587 0.520 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 7.432 -1.038 -0.354 0.00 0.00 +0.108 C ATOM 33 C LIG 1 7.829 -1.074 -1.842 0.00 0.00 +0.181 C ATOM 34 O LIG 1 8.240 0.321 -1.792 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.301 0.236 -0.340 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 36 ATOM 36 C LIG 1 -5.368 4.935 -2.566 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -6.434 4.918 -1.657 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -7.373 5.953 -1.661 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.241 7.016 -2.553 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.167 7.053 -3.440 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -5.228 6.020 -3.444 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.712 -0.703 0.429 0.00 0.00 -0.297 N ATOM 43 H LIG 1 -4.070 -1.515 -0.073 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -3.460 -0.881 1.780 0.00 0.00 +0.282 C ATOM 45 O LIG 1 -3.277 0.053 2.552 0.00 0.00 -0.267 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.457 -2.324 2.232 0.00 0.00 +0.216 A ATOM 47 N LIG 1 -3.134 -2.584 3.513 0.00 0.00 -0.219 NA ATOM 48 C LIG 1 -3.135 -3.887 3.889 0.00 0.00 +0.147 A ATOM 49 C LIG 1 -3.476 -4.899 3.003 0.00 0.00 +0.052 A ATOM 50 C LIG 1 -3.793 -4.522 1.718 0.00 0.00 +0.115 A ATOM 51 N LIG 1 -3.781 -3.247 1.296 0.00 0.00 -0.232 NA BRANCH 48 52 ATOM 52 C LIG 1 -2.790 -4.252 5.325 0.00 0.00 +0.434 C ATOM 53 F LIG 1 -3.900 -4.489 6.082 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -2.069 -3.309 5.989 0.00 0.00 -0.164 F ATOM 55 F LIG 1 -2.050 -5.399 5.398 0.00 0.00 -0.164 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -6.684 1.746 -2.606 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -6.495 0.941 -3.889 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12