REMARK Name = BDB054214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.489 1.132 1.591 0.00 0.00 -0.008 A ATOM 2 C LIG 1 -1.332 1.556 0.860 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.515 0.441 0.663 0.00 0.00 +0.052 A ATOM 4 C LIG 1 0.694 0.525 -0.052 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.107 1.772 -0.551 0.00 0.00 +0.035 A ATOM 6 C LIG 1 0.294 2.887 -0.371 0.00 0.00 +0.024 A ATOM 7 N LIG 1 -1.142 -0.625 1.272 0.00 0.00 -0.337 N ATOM 8 C LIG 1 -0.917 2.794 0.330 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -2.328 -0.220 1.831 0.00 0.00 +0.092 A ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.314 1.786 -1.286 0.00 0.00 -0.297 N ATOM 11 H LIG 1 2.687 0.868 -1.486 0.00 0.00 +0.154 HD BRANCH 10 12 ATOM 12 C LIG 1 3.198 2.817 -1.583 0.00 0.00 +0.135 C ATOM 13 S LIG 1 3.296 4.316 -0.850 0.00 0.00 -0.019 S BRANCH 12 14 ATOM 14 N LIG 1 4.067 2.397 -2.582 0.00 0.00 -0.326 N ATOM 15 H LIG 1 3.917 1.472 -2.959 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 C LIG 1 5.322 3.023 -2.993 0.00 0.00 +0.108 C BRANCH 16 17 ATOM 17 C LIG 1 6.504 2.604 -2.110 0.00 0.00 +0.056 C BRANCH 17 18 ATOM 18 C LIG 1 6.755 1.124 -2.143 0.00 0.00 -0.021 A ATOM 19 C LIG 1 6.231 0.144 -1.236 0.00 0.00 +0.003 A ATOM 20 C LIG 1 6.695 -1.103 -1.655 0.00 0.00 +0.047 A ATOM 21 C LIG 1 6.360 -2.295 -1.000 0.00 0.00 +0.026 A ATOM 22 C LIG 1 5.527 -2.209 0.119 0.00 0.00 +0.002 A ATOM 23 C LIG 1 5.052 -0.979 0.566 0.00 0.00 +0.001 A ATOM 24 N LIG 1 7.491 -0.889 -2.757 0.00 0.00 -0.360 N ATOM 25 H LIG 1 7.980 -1.616 -3.260 0.00 0.00 +0.165 HD ATOM 26 C LIG 1 5.399 0.202 -0.099 0.00 0.00 +0.010 A ATOM 27 C LIG 1 7.533 0.445 -3.061 0.00 0.00 +0.087 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 5 10 BRANCH 1 28 ATOM 28 C LIG 1 -3.643 1.983 2.035 0.00 0.00 +0.121 C BRANCH 28 33 ATOM 29 C LIG 1 -8.144 3.369 -0.686 0.00 0.00 +0.105 C ATOM 30 N LIG 1 -7.289 2.438 0.045 0.00 0.00 -0.303 NA ATOM 31 C LIG 1 -6.826 3.004 1.328 0.00 0.00 +0.099 C ATOM 32 C LIG 1 -5.374 3.535 1.312 0.00 0.00 +0.100 C ATOM 33 N LIG 1 -4.360 2.551 0.885 0.00 0.00 -0.296 NA ATOM 34 C LIG 1 -4.960 1.496 0.035 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -6.150 2.016 -0.799 0.00 0.00 +0.099 C ENDBRANCH 28 33 ENDBRANCH 1 28 BRANCH 7 36 ATOM 36 C LIG 1 -0.589 -1.965 1.429 0.00 0.00 +0.217 C BRANCH 36 37 ATOM 37 C LIG 1 -0.923 -2.901 0.279 0.00 0.00 +0.235 C ATOM 38 N LIG 1 -0.836 -4.264 0.543 0.00 0.00 -0.296 N ATOM 39 C LIG 1 -1.220 -5.224 -0.496 0.00 0.00 +0.136 C ATOM 40 C LIG 1 -1.813 -6.491 0.128 0.00 0.00 +0.179 C ATOM 41 O LIG 1 -0.941 -7.150 1.060 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 0.071 -6.304 1.617 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -0.390 -4.855 1.808 0.00 0.00 +0.136 C ATOM 44 O LIG 1 -1.231 -2.491 -0.840 0.00 0.00 -0.274 OA ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 10