REMARK Name = BDB037946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.278 -1.536 1.424 0.00 0.00 +0.043 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.416 -1.863 0.460 0.00 0.00 +0.229 C BRANCH 2 3 ATOM 3 O LIG 1 -3.342 -0.775 0.485 0.00 0.00 -0.492 OA BRANCH 3 4 ATOM 4 C LIG 1 -4.353 -0.781 -0.443 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -5.132 0.392 -0.497 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -6.165 0.471 -1.445 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -6.453 -0.608 -2.283 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -5.704 -1.782 -2.207 0.00 0.00 -0.006 A ATOM 9 C LIG 1 -4.646 -1.858 -1.288 0.00 0.00 +0.055 A BRANCH 8 10 ATOM 10 C LIG 1 -6.004 -2.919 -3.076 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.221 -3.548 -4.034 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -3.842 -3.173 -4.448 0.00 0.00 +0.067 C ATOM 13 N LIG 1 -5.817 -4.638 -4.654 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 -7.031 -4.807 -4.182 0.00 0.00 +0.156 A ATOM 15 S LIG 1 -7.529 -3.708 -2.970 0.00 0.00 -0.075 S ENDBRANCH 8 10 BRANCH 5 16 ATOM 16 C LIG 1 -4.833 1.522 0.464 0.00 0.00 +0.143 C BRANCH 16 17 ATOM 17 N LIG 1 -5.778 2.620 0.418 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -5.490 3.433 -0.111 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -6.857 2.880 1.203 0.00 0.00 +0.234 C ATOM 20 O LIG 1 -7.281 4.039 1.177 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 -7.467 1.826 2.151 0.00 0.00 +0.164 C ATOM 22 N LIG 1 -8.819 2.058 2.703 0.00 0.00 -0.287 N ATOM 23 C LIG 1 -9.997 2.398 2.027 0.00 0.00 +0.227 C ATOM 24 O LIG 1 -11.073 2.380 2.641 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 -9.003 1.000 3.690 0.00 0.00 +0.140 C ATOM 26 C LIG 1 -8.345 -0.227 3.021 0.00 0.00 +0.134 C ATOM 27 C LIG 1 -7.517 0.338 1.845 0.00 0.00 +0.065 C BRANCH 26 28 ATOM 28 O LIG 1 -7.482 -0.891 3.939 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -7.137 -1.684 3.489 0.00 0.00 +0.210 HD ENDBRANCH 26 28 BRANCH 23 30 ATOM 30 C LIG 1 -10.002 2.677 0.514 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -10.324 1.393 -0.187 0.00 0.00 +0.150 A ATOM 32 O LIG 1 -9.606 1.133 -1.314 0.00 0.00 -0.359 OA ATOM 33 N LIG 1 -9.988 -0.089 -1.834 0.00 0.00 -0.083 NA ATOM 34 C LIG 1 -10.947 -0.548 -1.024 0.00 0.00 +0.081 A ATOM 35 C LIG 1 -11.597 -1.848 -1.298 0.00 0.00 +0.069 C ATOM 36 C LIG 1 -11.196 0.352 0.034 0.00 0.00 +0.071 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -10.941 3.834 0.067 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -12.447 3.579 0.208 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -10.574 5.151 0.760 0.00 0.00 +0.008 C ENDBRANCH 30 37 ENDBRANCH 23 30 ENDBRANCH 19 21 ENDBRANCH 16 17 ENDBRANCH 5 16 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 C LIG 1 -0.246 -2.663 1.476 0.00 0.00 +0.031 C BRANCH 40 41 ATOM 41 C LIG 1 0.930 -2.346 2.404 0.00 0.00 +0.160 C BRANCH 41 42 ATOM 42 O LIG 1 1.540 -1.092 2.112 0.00 0.00 -0.376 OA BRANCH 42 46 ATOM 43 N LIG 1 4.701 -0.131 -0.470 0.00 0.00 -0.299 N ATOM 44 C LIG 1 3.397 0.490 -0.725 0.00 0.00 +0.110 C ATOM 45 C LIG 1 2.494 0.375 0.497 0.00 0.00 +0.050 C ATOM 46 C LIG 1 2.387 -1.076 0.959 0.00 0.00 +0.121 C ATOM 47 C LIG 1 3.785 -1.593 1.290 0.00 0.00 +0.050 C ATOM 48 C LIG 1 4.695 -1.494 0.069 0.00 0.00 +0.110 C BRANCH 43 54 ATOM 49 C LIG 1 7.451 -0.690 -2.737 0.00 0.00 +0.147 A ATOM 50 C LIG 1 7.340 0.370 -3.622 0.00 0.00 +0.099 A ATOM 51 CL LIG 1 8.386 0.603 -4.965 0.00 0.00 -0.078 Cl ATOM 52 C LIG 1 6.311 1.241 -3.373 0.00 0.00 +0.137 A ATOM 53 N LIG 1 5.440 1.093 -2.354 0.00 0.00 -0.221 NA ATOM 54 C LIG 1 5.605 0.044 -1.530 0.00 0.00 +0.220 A ATOM 55 N LIG 1 6.606 -0.839 -1.694 0.00 0.00 -0.198 NA BRANCH 49 56 ATOM 56 N LIG 1 8.478 -1.652 -2.890 0.00 0.00 -0.298 N ATOM 57 H LIG 1 8.551 -1.915 -3.870 0.00 0.00 +0.154 HD BRANCH 56 66 ATOM 58 C LIG 1 12.856 0.271 1.001 0.00 0.00 +0.186 A ATOM 59 C LIG 1 13.963 -0.622 0.481 0.00 0.00 +0.293 A ATOM 60 O LIG 1 15.082 -0.588 0.994 0.00 0.00 -0.264 OA ATOM 61 N LIG 1 13.665 -1.463 -0.592 0.00 0.00 -0.308 N ATOM 62 C LIG 1 14.729 -2.297 -1.126 0.00 0.00 +0.152 C ATOM 63 C LIG 1 12.361 -1.529 -1.167 0.00 0.00 +0.052 A ATOM 64 C LIG 1 11.341 -0.722 -0.645 0.00 0.00 +0.004 A ATOM 65 C LIG 1 10.049 -0.759 -1.200 0.00 0.00 +0.033 A ATOM 66 C LIG 1 9.765 -1.567 -2.307 0.00 0.00 +0.033 A ATOM 67 C LIG 1 10.777 -2.405 -2.790 0.00 0.00 +0.025 A ATOM 68 C LIG 1 12.061 -2.381 -2.237 0.00 0.00 +0.028 A ATOM 69 C LIG 1 11.634 0.179 0.462 0.00 0.00 +0.061 A BRANCH 58 70 ATOM 70 O LIG 1 13.027 1.180 2.042 0.00 0.00 -0.477 OA BRANCH 70 71 ATOM 71 C LIG 1 14.343 1.683 2.247 0.00 0.00 +0.324 C BRANCH 71 75 ATOM 72 C LIG 1 12.950 4.122 1.250 0.00 0.00 +0.128 C ATOM 73 N LIG 1 13.701 4.085 2.478 0.00 0.00 -0.316 N ATOM 74 H LIG 1 13.658 4.882 3.103 0.00 0.00 +0.148 HD ATOM 75 C LIG 1 14.284 2.984 3.047 0.00 0.00 +0.250 C ATOM 76 O LIG 1 14.777 3.089 4.171 0.00 0.00 -0.272 OA ENDBRANCH 71 75 ENDBRANCH 70 71 ENDBRANCH 58 70 ENDBRANCH 56 66 ENDBRANCH 49 56 ENDBRANCH 43 54 ENDBRANCH 42 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 21