REMARK Name = BDB046273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.182 0.381 0.402 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.811 1.112 -0.703 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.912 2.097 -0.461 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.278 1.055 -1.564 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.318 0.745 0.630 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -1.521 2.157 0.561 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.182 2.469 -0.294 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.349 0.019 -0.259 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.301 0.303 -1.778 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -3.690 0.638 -2.335 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.693 -0.251 -2.027 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.485 -1.053 -1.450 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -3.866 1.632 -3.034 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.066 -0.060 -2.459 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 -6.996 0.546 -1.368 0.00 0.00 -0.015 C ATOM 16 C LIG 1 -8.404 0.666 -1.988 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -6.512 1.958 -0.989 0.00 0.00 +0.013 C BRANCH 15 18 ATOM 18 C LIG 1 -7.011 -0.400 -0.131 0.00 0.00 +0.043 C BRANCH 18 19 ATOM 19 C LIG 1 -7.944 -0.038 1.002 0.00 0.00 -0.047 A ATOM 20 C LIG 1 -9.242 -0.566 1.053 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -10.102 -0.236 2.102 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.674 0.623 3.111 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.384 1.149 3.075 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.523 0.820 2.027 0.00 0.00 +0.003 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 -1.578 -0.805 -2.595 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -2.302 -2.152 -2.667 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -1.262 -0.322 -4.016 0.00 0.00 +0.008 C ENDBRANCH 9 25 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 0.987 0.668 1.699 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 2.509 0.356 1.643 0.00 0.00 -0.003 C BRANCH 29 30 ATOM 30 C LIG 1 3.267 0.868 2.913 0.00 0.00 -0.014 C ATOM 31 C LIG 1 3.271 2.400 2.998 0.00 0.00 +0.007 C ATOM 32 C LIG 1 2.750 0.284 4.230 0.00 0.00 +0.007 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 2.748 -1.155 1.384 0.00 0.00 +0.039 C BRANCH 33 38 ATOM 34 C LIG 1 6.197 -1.418 -0.240 0.00 0.00 +0.162 A ATOM 35 C LIG 1 6.889 -2.206 0.700 0.00 0.00 +0.162 A ATOM 36 C LIG 1 6.227 -2.649 1.851 0.00 0.00 +0.049 A ATOM 37 C LIG 1 4.890 -2.312 2.072 0.00 0.00 +0.007 A ATOM 38 C LIG 1 4.194 -1.528 1.148 0.00 0.00 -0.043 A ATOM 39 C LIG 1 4.856 -1.091 -0.011 0.00 0.00 +0.053 A BRANCH 35 40 ATOM 40 O LIG 1 8.202 -2.482 0.406 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 8.931 -3.276 1.330 0.00 0.00 +0.277 C ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 6.919 -1.028 -1.339 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 6.348 -0.120 -2.277 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 6.425 1.328 -1.807 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 7.843 1.734 -1.422 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 9.122 3.575 -0.700 0.00 0.00 +0.193 C ATOM 47 O LIG 1 7.838 3.131 -1.117 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 22