REMARK Name = BDB041441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.235 0.346 0.394 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -1.487 1.643 -0.073 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.481 2.643 -0.081 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.792 2.319 0.397 0.00 0.00 +0.024 A ATOM 5 S LIG 1 1.843 3.692 0.297 0.00 0.00 -0.096 S ATOM 6 C LIG 1 0.634 4.682 -0.373 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.097 1.024 0.883 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.553 4.009 -0.521 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.051 0.073 0.878 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.291 -0.767 0.421 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 -3.714 -0.163 -2.320 0.00 0.00 +0.046 C ATOM 12 C LIG 1 -4.388 -0.019 -0.986 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -5.741 0.399 -0.944 0.00 0.00 +0.116 A ATOM 14 N LIG 1 -6.598 0.711 -1.972 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.767 1.056 -1.452 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 -7.653 0.970 -0.116 0.00 0.00 -0.247 N ATOM 17 C LIG 1 -8.787 1.290 0.709 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -6.404 0.561 0.266 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -5.802 0.326 1.498 0.00 0.00 +0.030 A ATOM 20 C LIG 1 -4.471 -0.099 1.464 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.750 -0.293 0.260 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 -1.881 -1.965 -0.458 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 -2.839 -3.115 -0.349 0.00 0.00 +0.306 C ATOM 24 O LIG 1 -3.407 -3.667 -1.276 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.991 -3.567 0.910 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 -3.621 -4.312 0.813 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 2.456 0.616 1.424 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 2.995 -0.598 0.784 0.00 0.00 -0.290 NA ATOM 29 C LIG 1 4.087 -1.150 1.603 0.00 0.00 +0.133 C ATOM 30 C LIG 1 4.948 -2.136 0.846 0.00 0.00 +0.123 C ATOM 31 C LIG 1 4.373 -3.432 0.318 0.00 0.00 +0.053 C ATOM 32 C LIG 1 5.279 -3.457 1.511 0.00 0.00 +0.053 C ATOM 33 O LIG 1 6.059 -1.582 0.102 0.00 0.00 -0.484 OA ATOM 34 C LIG 1 5.920 -0.364 -0.517 0.00 0.00 +0.132 A ATOM 35 C LIG 1 4.712 0.250 -0.852 0.00 0.00 +0.027 A ATOM 36 C LIG 1 4.791 1.496 -1.466 0.00 0.00 +0.123 A ATOM 37 N LIG 1 5.946 2.136 -1.756 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 7.081 1.504 -1.429 0.00 0.00 +0.216 A ATOM 39 C LIG 1 7.127 0.267 -0.818 0.00 0.00 +0.113 A ATOM 40 C LIG 1 3.372 -0.386 -0.622 0.00 0.00 +0.125 C BRANCH 38 41 ATOM 41 O LIG 1 8.223 2.180 -1.744 0.00 0.00 -0.492 OA ATOM 42 H LIG 1 8.977 1.632 -1.484 0.00 0.00 +0.294 HD ENDBRANCH 38 41 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8