REMARK Name = BDB060170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.319 1.423 2.160 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.705 1.457 0.892 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.159 2.134 -0.233 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.464 2.014 -1.436 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.684 1.220 -1.511 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.171 0.561 -0.378 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.491 0.730 0.826 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.852 0.267 2.195 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.421 0.576 2.987 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.773 1.060 2.271 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.211 4.602 1.821 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.346 3.540 2.106 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.729 2.198 1.911 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -5.046 1.951 1.490 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.915 3.007 1.209 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.497 4.329 1.366 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -4.495 6.960 1.704 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.678 5.844 2.031 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.063 -0.309 1.585 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.152 -0.309 0.179 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.134 0.566 -0.336 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -3.162 -1.351 2.227 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -2.737 -1.608 -0.762 0.00 0.00 +0.076 S ATOM 24 O LIG 1 -2.755 -1.148 -2.135 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -1.525 -2.182 -0.214 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.069 -2.748 -0.555 0.00 0.00 +0.127 A ATOM 27 C LIG 1 -5.386 -2.405 -0.870 0.00 0.00 +0.068 A ATOM 28 CL LIG 1 -5.871 -0.849 -1.443 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -6.399 -3.357 -0.705 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -6.102 -4.637 -0.232 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.789 -4.975 0.083 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.772 -4.033 -0.077 0.00 0.00 +0.030 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 33 ATOM 33 N LIG 1 2.349 -0.263 -0.552 0.00 0.00 -0.192 N BRANCH 33 34 ATOM 34 S LIG 1 3.800 0.476 0.044 0.00 0.00 +0.076 S ATOM 35 O LIG 1 3.851 0.230 1.470 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 3.867 1.835 -0.453 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 5.098 -0.469 -0.787 0.00 0.00 +0.115 A ATOM 38 C LIG 1 5.905 -1.394 -0.078 0.00 0.00 -0.023 A ATOM 39 C LIG 1 5.826 -1.651 1.403 0.00 0.00 +0.046 C ATOM 40 C LIG 1 6.876 -2.130 -0.786 0.00 0.00 +0.008 A ATOM 41 C LIG 1 7.072 -1.961 -2.157 0.00 0.00 -0.050 A ATOM 42 C LIG 1 8.131 -2.738 -2.880 0.00 0.00 +0.044 C ATOM 43 C LIG 1 6.309 -1.009 -2.832 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.317 -0.260 -2.175 0.00 0.00 -0.023 A ATOM 45 C LIG 1 4.587 0.763 -3.005 0.00 0.00 +0.046 C ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 46 ATOM 46 C LIG 1 2.173 -1.705 -0.157 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 2.584 -2.616 -1.294 0.00 0.00 +0.324 C ATOM 48 O LIG 1 2.960 -3.770 -1.148 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 2.442 -2.042 -2.514 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 2.123 -1.122 -2.398 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 33 46 ENDBRANCH 6 33 TORSDOF 12