REMARK Name = BDB043337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 1.157 -0.323 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.859 0.321 -0.152 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -1.083 -0.284 -0.946 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.733 1.797 0.591 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.383 -0.079 1.150 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 C LIG 1 -2.794 0.504 1.381 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -2.813 2.034 1.584 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -4.253 2.564 1.597 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -4.300 4.095 1.664 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -3.100 4.715 2.380 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.552 3.787 3.454 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.070 2.457 2.868 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.340 -1.629 1.305 0.00 0.00 +0.163 C BRANCH 13 14 ATOM 14 O LIG 1 -1.551 -1.988 2.678 0.00 0.00 -0.387 OA ATOM 15 H LIG 1 -0.818 -1.597 3.185 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -2.352 -2.394 0.411 0.00 0.00 +0.145 C BRANCH 16 17 ATOM 17 O LIG 1 -2.228 -1.969 -0.949 0.00 0.00 -0.389 OA ATOM 18 H LIG 1 -3.011 -2.295 -1.426 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 -2.115 -3.915 0.495 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 -3.040 -4.777 -0.390 0.00 0.00 -0.015 C ATOM 21 C LIG 1 -4.517 -4.599 -0.035 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -2.648 -6.253 -0.261 0.00 0.00 +0.007 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 0.731 1.244 -1.782 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 N LIG 1 0.696 -0.126 -2.380 0.00 0.00 -0.294 NA ATOM 25 H LIG 1 0.545 -0.019 -3.388 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 1.951 -0.925 -2.248 0.00 0.00 +0.164 C BRANCH 26 27 ATOM 27 C LIG 1 3.070 -0.381 -3.159 0.00 0.00 +0.324 C ATOM 28 O LIG 1 2.950 0.580 -3.909 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 O LIG 1 4.188 -1.156 -3.063 0.00 0.00 -0.464 OA BRANCH 29 31 ATOM 30 C LIG 1 6.470 -1.613 -3.592 0.00 0.00 +0.048 C ATOM 31 C LIG 1 5.277 -0.725 -3.888 0.00 0.00 +0.229 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 2.401 -1.279 -0.819 0.00 0.00 +0.035 C BRANCH 32 33 ATOM 33 C LIG 1 3.370 -0.311 -0.127 0.00 0.00 +0.037 C BRANCH 33 34 ATOM 34 C LIG 1 3.663 -0.765 1.286 0.00 0.00 -0.047 A ATOM 35 C LIG 1 4.558 -1.819 1.524 0.00 0.00 +0.003 A ATOM 36 C LIG 1 4.790 -2.271 2.823 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.137 -1.670 3.898 0.00 0.00 +0.000 A ATOM 38 C LIG 1 3.251 -0.616 3.675 0.00 0.00 +0.000 A ATOM 39 C LIG 1 3.015 -0.165 2.375 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 40 ATOM 40 C LIG 1 -0.187 2.155 -2.634 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 -0.023 3.684 -2.483 0.00 0.00 -0.015 C ATOM 42 C LIG 1 -0.583 4.244 -1.179 0.00 0.00 +0.007 C ATOM 43 C LIG 1 1.418 4.153 -2.693 0.00 0.00 +0.007 C ENDBRANCH 40 41 ENDBRANCH 23 40 ENDBRANCH 1 23 TORSDOF 20