REMARK Name = BDB012088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.335 -1.319 0.589 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.146 -0.277 0.143 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -1.103 0.275 -1.250 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -2.013 0.220 1.206 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.757 -0.438 2.395 0.00 0.00 +0.060 A ATOM 6 S LIG 1 -0.590 -1.661 2.250 0.00 0.00 -0.081 S ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.023 1.285 1.168 0.00 0.00 +0.245 C ATOM 8 N LIG 1 -3.656 1.451 -0.035 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -3.546 0.746 -0.750 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.305 1.948 2.161 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.724 2.402 -0.231 0.00 0.00 +0.145 C BRANCH 11 12 ATOM 12 C LIG 1 -6.042 1.683 -0.225 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -6.329 0.902 -1.474 0.00 0.00 +0.254 A ATOM 14 O LIG 1 -5.500 0.795 -2.374 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -7.558 0.299 -1.557 0.00 0.00 -0.326 N ATOM 16 H LIG 1 -7.730 -0.221 -2.409 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 -8.504 0.327 -0.565 0.00 0.00 +0.016 A ATOM 18 C LIG 1 -9.788 -0.399 -0.824 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -8.239 0.997 0.567 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -6.976 1.701 0.752 0.00 0.00 -0.039 A ATOM 21 C LIG 1 -6.843 2.408 2.073 0.00 0.00 +0.044 C ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 N LIG 1 0.584 -2.055 -0.115 0.00 0.00 -0.321 N BRANCH 22 23 ATOM 23 C LIG 1 1.901 -1.462 -0.472 0.00 0.00 +0.077 C ATOM 24 C LIG 1 2.988 -2.548 -0.406 0.00 0.00 +0.041 C ATOM 25 C LIG 1 4.345 -1.995 -0.821 0.00 0.00 +0.113 C ATOM 26 N LIG 1 4.713 -0.790 -0.092 0.00 0.00 -0.267 N ATOM 27 C LIG 1 6.067 -0.476 -0.025 0.00 0.00 +0.403 C ATOM 28 O LIG 1 6.957 -1.248 -0.359 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 3.695 0.246 0.029 0.00 0.00 +0.113 C ATOM 30 C LIG 1 2.338 -0.308 0.446 0.00 0.00 +0.041 C BRANCH 27 31 ATOM 31 O LIG 1 6.280 0.781 0.441 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 7.622 1.312 0.590 0.00 0.00 +0.107 C ATOM 33 C LIG 1 8.342 1.399 -0.759 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.417 2.737 1.127 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.425 0.511 1.620 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 22 23 BRANCH 22 37 ATOM 36 C LIG 1 -0.070 -4.403 -0.446 0.00 0.00 +0.024 C ATOM 37 C LIG 1 0.020 -3.021 -1.079 0.00 0.00 +0.102 C ENDBRANCH 22 37 ENDBRANCH 1 22 TORSDOF 8