REMARK Name = BDB034924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.458 -0.164 0.071 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.716 1.053 0.062 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -0.693 1.003 0.258 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.420 2.219 0.245 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.806 3.452 0.039 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.562 3.506 -0.145 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.332 -0.254 0.467 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -0.584 -1.442 0.563 0.00 0.00 -0.023 A ATOM 9 C LIG 1 1.309 2.327 -0.128 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.798 -1.376 0.364 0.00 0.00 +0.012 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.772 -0.303 0.547 0.00 0.00 -0.104 N ATOM 12 C LIG 1 -3.311 -0.262 1.840 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -2.681 -0.046 2.864 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -3.584 -0.778 -0.842 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -4.264 -2.033 -0.593 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -2.696 -0.666 -1.986 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 -4.822 0.485 -1.058 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -6.140 0.252 -0.656 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -7.114 1.235 -0.862 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -6.777 2.438 -1.486 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -5.461 2.648 -1.910 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -4.483 1.673 -1.709 0.00 0.00 +0.032 A BRANCH 20 23 ATOM 23 O LIG 1 -7.630 3.476 -1.744 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 -8.989 3.305 -1.361 0.00 0.00 +0.277 C ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 -4.637 -0.452 1.937 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 -4.783 -0.419 2.906 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 7 11 BRANCH 1 27 ATOM 27 C LIG 1 2.957 -0.222 -0.250 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 3.859 -0.369 1.281 0.00 0.00 +0.014 S ATOM 29 O LIG 1 3.660 -1.690 1.851 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 3.566 0.809 2.083 0.00 0.00 -0.168 OA BRANCH 28 34 ATOM 31 C LIG 1 8.297 0.098 0.260 0.00 0.00 +0.120 A ATOM 32 C LIG 1 7.458 1.214 0.283 0.00 0.00 +0.047 A ATOM 33 C LIG 1 6.099 1.067 0.585 0.00 0.00 +0.030 A ATOM 34 C LIG 1 5.582 -0.205 0.851 0.00 0.00 +0.090 A ATOM 35 C LIG 1 6.417 -1.321 0.856 0.00 0.00 +0.030 A ATOM 36 C LIG 1 7.770 -1.165 0.549 0.00 0.00 +0.047 A BRANCH 31 38 ATOM 37 C LIG 1 10.232 1.367 -0.296 0.00 0.00 +0.277 C ATOM 38 O LIG 1 9.636 0.106 -0.020 0.00 0.00 -0.495 OA ENDBRANCH 31 38 ENDBRANCH 28 34 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.323 -1.302 -1.236 0.00 0.00 +0.334 C ATOM 40 O LIG 1 4.287 -2.046 -1.164 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 2.514 -1.348 -2.331 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 1.740 -0.746 -2.328 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 1 27 BRANCH 8 43 ATOM 43 C LIG 1 -1.192 -2.798 0.869 0.00 0.00 +0.046 C BRANCH 43 44 ATOM 44 C LIG 1 -1.265 -3.701 -0.361 0.00 0.00 +0.100 C BRANCH 44 45 ATOM 45 C LIG 1 -1.995 -4.987 -0.049 0.00 0.00 +0.211 C ATOM 46 O LIG 1 -2.231 -5.397 1.081 0.00 0.00 -0.276 OA ATOM 47 N LIG 1 -2.345 -5.717 -1.149 0.00 0.00 -0.329 N ATOM 48 H LIG 1 -2.922 -6.529 -0.969 0.00 0.00 +0.145 HD ATOM 49 H LIG 1 -2.447 -5.271 -2.050 0.00 0.00 +0.145 HD ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 8 43 TORSDOF 14