REMARK Name = BDB034930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.074 -0.737 -0.340 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.307 -0.336 -1.475 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -1.106 -0.531 -1.462 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.843 -0.182 -2.623 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.249 0.382 -3.748 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.112 0.610 -3.749 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.732 -1.072 -0.299 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -0.968 -1.501 0.807 0.00 0.00 +0.006 A ATOM 9 C LIG 1 0.873 0.253 -2.635 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.417 -1.316 0.767 0.00 0.00 +0.017 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -1.555 -2.158 1.988 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -1.955 -3.503 1.934 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.506 -4.132 3.054 0.00 0.00 +0.019 A ATOM 14 C LIG 1 -2.661 -3.426 4.250 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -2.257 -2.091 4.321 0.00 0.00 +0.019 A ATOM 16 C LIG 1 -1.703 -1.466 3.199 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 C LIG 1 -3.225 -4.072 5.399 0.00 0.00 +0.099 C ATOM 18 N LIG 1 -3.673 -4.604 6.328 0.00 0.00 -0.191 NA ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 7 19 ATOM 19 N LIG 1 -3.174 -1.180 -0.218 0.00 0.00 -0.104 N ATOM 20 C LIG 1 -3.741 -2.283 -0.865 0.00 0.00 +0.425 C ATOM 21 O LIG 1 -3.119 -3.240 -1.304 0.00 0.00 -0.224 OA BRANCH 19 22 ATOM 22 S LIG 1 -4.010 0.053 0.560 0.00 0.00 +0.084 S ATOM 23 O LIG 1 -5.280 -0.440 1.054 0.00 0.00 -0.149 OA ATOM 24 O LIG 1 -3.123 0.762 1.464 0.00 0.00 -0.149 OA BRANCH 22 25 ATOM 25 C LIG 1 -4.376 1.191 -0.763 0.00 0.00 +0.109 A ATOM 26 C LIG 1 -3.530 2.280 -0.997 0.00 0.00 +0.032 A ATOM 27 C LIG 1 -3.819 3.175 -2.032 0.00 0.00 +0.047 A ATOM 28 C LIG 1 -4.959 2.993 -2.819 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -5.813 1.917 -2.556 0.00 0.00 +0.047 A ATOM 30 C LIG 1 -5.533 1.018 -1.525 0.00 0.00 +0.032 A BRANCH 28 31 ATOM 31 O LIG 1 -5.349 3.788 -3.861 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 -4.541 4.924 -4.141 0.00 0.00 +0.277 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 19 22 BRANCH 20 33 ATOM 33 O LIG 1 -5.071 -2.253 -1.047 0.00 0.00 -0.465 OA ATOM 34 H LIG 1 -5.258 -3.113 -1.476 0.00 0.00 +0.297 HD ENDBRANCH 20 33 ENDBRANCH 7 19 BRANCH 1 35 ATOM 35 C LIG 1 2.597 -0.617 -0.215 0.00 0.00 +0.274 C BRANCH 35 36 ATOM 36 S LIG 1 3.045 1.056 0.201 0.00 0.00 +0.014 S ATOM 37 O LIG 1 2.932 1.933 -0.950 0.00 0.00 -0.168 OA ATOM 38 O LIG 1 2.368 1.411 1.440 0.00 0.00 -0.168 OA BRANCH 36 42 ATOM 39 C LIG 1 7.473 0.857 1.354 0.00 0.00 +0.120 A ATOM 40 C LIG 1 6.490 0.465 2.265 0.00 0.00 +0.047 A ATOM 41 C LIG 1 5.138 0.522 1.909 0.00 0.00 +0.030 A ATOM 42 C LIG 1 4.775 0.962 0.632 0.00 0.00 +0.090 A ATOM 43 C LIG 1 5.748 1.379 -0.276 0.00 0.00 +0.030 A ATOM 44 C LIG 1 7.094 1.313 0.087 0.00 0.00 +0.047 A BRANCH 39 46 ATOM 45 C LIG 1 9.263 0.450 2.867 0.00 0.00 +0.277 C ATOM 46 O LIG 1 8.823 0.846 1.574 0.00 0.00 -0.495 OA ENDBRANCH 39 46 ENDBRANCH 36 42 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 3.386 -1.169 -1.360 0.00 0.00 +0.334 C ATOM 48 O LIG 1 4.201 -0.607 -2.069 0.00 0.00 -0.248 OA BRANCH 47 49 ATOM 49 O LIG 1 3.139 -2.486 -1.565 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 3.685 -2.731 -2.344 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 13