REMARK Name = BDB043840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.205 -1.805 1.835 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.160 -1.442 1.399 0.00 0.00 -0.229 N ATOM 3 C LIG 1 -0.715 -0.279 1.914 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -0.004 0.700 2.154 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.191 -0.350 2.394 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -3.096 -1.254 1.687 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.649 -1.872 2.274 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.701 -1.101 0.476 0.00 0.00 +0.231 C ATOM 9 O LIG 1 -4.701 -1.784 0.236 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -3.083 -0.160 -0.584 0.00 0.00 +0.141 C ATOM 11 C LIG 1 -2.203 -1.013 -1.514 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -0.791 -1.189 -0.957 0.00 0.00 +0.098 C ATOM 13 C LIG 1 -0.709 -2.053 0.288 0.00 0.00 +0.223 C ATOM 14 O LIG 1 -1.114 -3.213 0.301 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 N LIG 1 -4.215 0.514 -1.244 0.00 0.00 -0.305 NA ATOM 16 H LIG 1 -4.838 -0.197 -1.636 0.00 0.00 +0.123 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.845 1.505 -2.248 0.00 0.00 +0.087 C BRANCH 17 18 ATOM 18 C LIG 1 -5.035 2.417 -2.657 0.00 0.00 -0.025 C ATOM 19 C LIG 1 -5.559 3.208 -1.444 0.00 0.00 +0.012 C ATOM 20 C LIG 1 -6.187 1.597 -3.263 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -4.535 3.418 -3.717 0.00 0.00 +0.012 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 15 BRANCH 5 22 ATOM 22 C LIG 1 -2.786 1.052 2.662 0.00 0.00 +0.067 C BRANCH 22 23 ATOM 23 C LIG 1 -4.002 1.007 3.560 0.00 0.00 -0.045 A ATOM 24 C LIG 1 -5.290 0.924 3.014 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.407 0.852 3.849 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.247 0.866 5.234 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.971 0.953 5.786 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.852 1.021 4.954 0.00 0.00 +0.004 A ENDBRANCH 22 23 ENDBRANCH 5 22 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 2.106 0.061 0.430 0.00 0.00 -0.302 N ATOM 30 H LIG 1 1.322 0.635 0.749 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 2.397 -1.046 1.191 0.00 0.00 +0.235 C ATOM 32 O LIG 1 3.560 -1.400 1.397 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 3.168 0.786 -0.277 0.00 0.00 +0.163 C BRANCH 33 36 ATOM 34 N LIG 1 4.403 2.858 0.169 0.00 0.00 -0.314 N ATOM 35 H LIG 1 5.226 2.290 0.005 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.167 2.244 0.204 0.00 0.00 +0.234 C ATOM 37 O LIG 1 2.135 2.820 0.542 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 4.600 4.194 0.686 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 4.588 4.276 2.216 0.00 0.00 +0.022 C BRANCH 39 41 ATOM 40 C LIG 1 5.580 2.043 2.999 0.00 0.00 +0.007 C ATOM 41 C LIG 1 5.725 3.565 2.979 0.00 0.00 -0.016 C ATOM 42 C LIG 1 7.114 3.965 2.485 0.00 0.00 +0.007 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 33 36 BRANCH 33 43 ATOM 43 C LIG 1 2.976 0.770 -1.804 0.00 0.00 +0.069 C BRANCH 43 44 ATOM 44 C LIG 1 2.879 -0.606 -2.401 0.00 0.00 -0.020 A ATOM 45 C LIG 1 2.011 -1.012 -3.467 0.00 0.00 +0.003 A ATOM 46 C LIG 1 2.167 -2.390 -3.634 0.00 0.00 +0.047 A ATOM 47 C LIG 1 1.431 -3.129 -4.567 0.00 0.00 +0.026 A ATOM 48 C LIG 1 0.512 -2.439 -5.363 0.00 0.00 +0.002 A ATOM 49 C LIG 1 0.339 -1.064 -5.229 0.00 0.00 +0.001 A ATOM 50 N LIG 1 3.111 -2.805 -2.725 0.00 0.00 -0.360 N ATOM 51 H LIG 1 3.374 -3.773 -2.555 0.00 0.00 +0.165 HD ATOM 52 C LIG 1 1.078 -0.341 -4.285 0.00 0.00 +0.010 A ATOM 53 C LIG 1 3.585 -1.730 -2.021 0.00 0.00 +0.087 A ENDBRANCH 43 44 ENDBRANCH 33 43 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 1.487 -3.334 1.823 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 C LIG 1 1.939 -3.897 0.462 0.00 0.00 +0.004 C BRANCH 55 56 ATOM 56 C LIG 1 1.917 -5.426 0.427 0.00 0.00 +0.015 C BRANCH 56 57 ATOM 57 C LIG 1 2.156 -5.995 -0.977 0.00 0.00 +0.077 C BRANCH 57 58 ATOM 58 N LIG 1 3.449 -5.602 -1.548 0.00 0.00 -0.330 NA ATOM 59 H LIG 1 3.647 -6.221 -2.337 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 4.179 -5.802 -0.861 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 1 54 TORSDOF 19