REMARK Name = BDB047744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.433 -1.658 0.254 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.892 -1.179 0.313 0.00 0.00 +0.044 A ATOM 3 C LIG 1 1.886 -2.110 -0.015 0.00 0.00 +0.080 A ATOM 4 C LIG 1 3.216 -1.711 0.008 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.595 -0.410 0.358 0.00 0.00 +0.164 A ATOM 6 C LIG 1 2.609 0.525 0.709 0.00 0.00 +0.162 A ATOM 7 N LIG 1 1.612 -3.372 -0.352 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 0.323 -3.725 -0.360 0.00 0.00 +0.223 A ATOM 9 C LIG 1 1.268 0.139 0.683 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -0.711 -2.928 -0.089 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.498 -0.762 0.521 0.00 0.00 -0.278 N ATOM 12 H LIG 1 -1.454 0.031 -0.104 0.00 0.00 +0.155 HD BRANCH 11 15 ATOM 13 C LIG 1 -5.169 -1.269 1.157 0.00 0.00 +0.020 A ATOM 14 S LIG 1 -4.094 -0.179 0.386 0.00 0.00 -0.057 S ATOM 15 C LIG 1 -2.748 -1.162 0.854 0.00 0.00 +0.164 A ATOM 16 N LIG 1 -3.075 -2.211 1.577 0.00 0.00 -0.233 NA ATOM 17 C LIG 1 -4.444 -2.297 1.720 0.00 0.00 +0.124 A BRANCH 13 18 ATOM 18 C LIG 1 -6.648 -1.037 1.161 0.00 0.00 +0.140 C BRANCH 18 20 ATOM 19 N LIG 1 -8.232 -1.009 -0.787 0.00 0.00 -0.271 N ATOM 20 C LIG 1 -7.294 -1.732 -0.038 0.00 0.00 +0.225 C ATOM 21 O LIG 1 -6.944 -2.870 -0.367 0.00 0.00 -0.275 OA BRANCH 19 22 ATOM 22 C LIG 1 -9.029 0.064 -0.282 0.00 0.00 +0.036 A ATOM 23 C LIG 1 -9.505 0.054 1.037 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -10.300 1.097 1.521 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -10.640 2.160 0.689 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.194 2.175 -0.629 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -9.402 1.130 -1.113 0.00 0.00 +0.023 A ENDBRANCH 19 22 BRANCH 19 29 ATOM 28 C LIG 1 -7.434 -1.151 -3.132 0.00 0.00 +0.025 C ATOM 29 C LIG 1 -8.529 -1.508 -2.136 0.00 0.00 +0.110 C ENDBRANCH 19 29 ENDBRANCH 18 20 ENDBRANCH 13 18 ENDBRANCH 11 15 ENDBRANCH 1 11 BRANCH 6 30 ATOM 30 O LIG 1 3.053 1.777 1.047 0.00 0.00 -0.491 OA ATOM 31 C LIG 1 2.107 2.693 1.581 0.00 0.00 +0.277 C ENDBRANCH 6 30 BRANCH 5 32 ATOM 32 O LIG 1 4.891 0.039 0.397 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 5.929 -0.877 0.058 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 7.275 -0.162 0.180 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 7.394 0.994 -0.826 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 8.668 1.721 -0.833 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 8.876 2.560 0.359 0.00 0.00 +0.112 C ATOM 38 C LIG 1 10.335 3.033 0.450 0.00 0.00 +0.175 C ATOM 39 O LIG 1 11.266 1.952 0.608 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 10.798 0.716 0.049 0.00 0.00 +0.175 C ATOM 41 C LIG 1 9.853 0.907 -1.149 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 12