REMARK Name = BDB043819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.410 -0.852 -2.046 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.633 0.026 -0.043 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.811 0.606 0.045 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.723 -0.693 -1.218 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.794 -1.158 -1.608 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.832 0.552 0.600 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -2.660 0.610 2.135 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.438 -0.772 2.796 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.003 -0.762 4.231 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.530 -1.974 5.023 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.009 -2.000 5.177 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.278 -1.165 4.127 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.961 -1.228 2.764 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.193 1.965 0.035 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -6.598 2.376 -1.181 0.00 0.00 -0.264 N ATOM 16 C LIG 1 -6.189 3.652 -0.861 0.00 0.00 +0.403 C ATOM 17 O LIG 1 -6.768 4.690 -1.135 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 -5.009 3.599 -0.170 0.00 0.00 -0.443 OA ATOM 19 C LIG 1 -4.709 2.213 0.094 0.00 0.00 +0.225 C ATOM 20 C LIG 1 -5.519 1.463 -0.947 0.00 0.00 +0.158 C BRANCH 15 22 ATOM 21 C LIG 1 -7.221 2.177 -3.569 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -7.668 2.099 -2.118 0.00 0.00 +0.108 C ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -2.737 2.127 -1.318 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -1.756 2.138 -1.298 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 0.843 -0.376 -1.411 0.00 0.00 -0.303 N ATOM 26 H LIG 1 1.680 -0.850 -1.738 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 1.038 0.956 -1.121 0.00 0.00 +0.217 C ATOM 28 O LIG 1 0.126 1.776 -1.228 0.00 0.00 -0.275 OA BRANCH 27 29 ATOM 29 C LIG 1 2.395 1.348 -0.548 0.00 0.00 +0.088 C BRANCH 29 30 ATOM 30 C LIG 1 2.914 0.287 0.437 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 3.993 0.806 1.368 0.00 0.00 +0.216 C ATOM 32 N LIG 1 4.612 -0.113 2.202 0.00 0.00 -0.302 N ATOM 33 C LIG 1 4.211 -1.504 2.361 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.303 1.998 1.394 0.00 0.00 -0.276 OA BRANCH 32 35 ATOM 35 C LIG 1 5.733 0.341 3.041 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 5.266 1.070 4.308 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 4.851 2.408 4.047 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 4.611 2.474 3.097 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.368 1.812 -1.642 0.00 0.00 +0.048 C BRANCH 39 40 ATOM 40 C LIG 1 4.078 0.727 -2.411 0.00 0.00 -0.047 A ATOM 41 C LIG 1 5.308 0.227 -1.957 0.00 0.00 +0.003 A ATOM 42 C LIG 1 5.978 -0.765 -2.673 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.434 -1.254 -3.858 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.224 -0.749 -4.326 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.543 0.231 -3.604 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.318 -2.359 -2.382 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.669 -2.692 -3.452 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.664 -3.626 -3.295 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.858 -4.174 -2.468 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.315 -3.741 -4.490 0.00 0.00 +0.196 A ATOM 51 N LIG 1 1.816 -2.926 -5.390 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 0.784 -2.279 -4.763 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19