REMARK Name = BDB050876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.476 -0.838 -0.832 0.00 0.00 +0.104 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.970 -0.528 -0.412 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.111 -1.332 -0.685 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.003 -2.341 -0.771 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.885 0.694 -0.294 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.312 -1.274 -0.305 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 -3.278 -0.408 0.356 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -3.117 0.598 0.318 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.476 -0.859 0.853 0.00 0.00 +0.229 C ATOM 10 O LIG 1 -4.776 -2.048 0.903 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.397 0.246 1.353 0.00 0.00 +0.202 C BRANCH 11 12 ATOM 12 N LIG 1 -5.182 1.471 0.554 0.00 0.00 -0.171 NA ATOM 13 H LIG 1 -5.239 1.347 -0.455 0.00 0.00 +0.150 HD BRANCH 12 14 ATOM 14 S LIG 1 -5.943 2.851 1.082 0.00 0.00 +0.098 S ATOM 15 O LIG 1 -5.686 3.888 0.114 0.00 0.00 -0.141 OA ATOM 16 O LIG 1 -5.658 3.011 2.486 0.00 0.00 -0.141 OA BRANCH 14 17 ATOM 17 N LIG 1 -7.552 2.375 0.913 0.00 0.00 -0.162 NA ATOM 18 C LIG 1 -8.490 3.166 1.780 0.00 0.00 +0.138 C ATOM 19 C LIG 1 -9.934 3.001 1.300 0.00 0.00 +0.177 C ATOM 20 O LIG 1 -10.145 3.492 -0.032 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 -8.972 3.425 -0.855 0.00 0.00 +0.177 C ATOM 22 C LIG 1 -8.061 2.249 -0.492 0.00 0.00 +0.138 C ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 23 ATOM 23 C LIG 1 -2.794 -1.746 -1.692 0.00 0.00 +0.058 C BRANCH 23 25 ATOM 24 C LIG 1 -4.449 -0.498 -3.123 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -3.217 -0.625 -2.614 0.00 0.00 -0.032 C ENDBRANCH 23 25 ENDBRANCH 6 23 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 26 ATOM 26 C LIG 1 2.300 -1.083 0.453 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 1.861 -0.246 1.681 0.00 0.00 -0.009 C ATOM 28 C LIG 1 2.144 1.261 1.511 0.00 0.00 +0.004 C ATOM 29 C LIG 1 3.291 1.794 2.377 0.00 0.00 +0.004 C ATOM 30 C LIG 1 4.463 0.807 2.425 0.00 0.00 -0.007 C ATOM 31 C LIG 1 4.018 -0.534 3.042 0.00 0.00 +0.004 C ATOM 32 C LIG 1 2.510 -0.782 2.965 0.00 0.00 +0.004 C BRANCH 30 33 ATOM 33 C LIG 1 5.678 1.365 3.194 0.00 0.00 +0.038 C BRANCH 33 34 ATOM 34 C LIG 1 6.371 2.509 2.492 0.00 0.00 -0.047 A ATOM 35 C LIG 1 6.247 3.820 2.970 0.00 0.00 +0.003 A ATOM 36 C LIG 1 6.884 4.876 2.315 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.652 4.631 1.178 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.784 3.331 0.695 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.147 2.275 1.348 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 40 ATOM 40 C LIG 1 2.138 -1.471 -2.091 0.00 0.00 +0.163 C BRANCH 40 41 ATOM 41 O LIG 1 3.369 -0.800 -2.389 0.00 0.00 -0.387 OA ATOM 42 H LIG 1 3.159 0.141 -2.531 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 2.402 -2.997 -1.977 0.00 0.00 +0.145 C BRANCH 43 44 ATOM 44 O LIG 1 1.204 -3.676 -1.577 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 1.450 -4.601 -1.398 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 2.904 -3.567 -3.318 0.00 0.00 +0.037 C BRANCH 46 47 ATOM 47 C LIG 1 3.204 -5.082 -3.326 0.00 0.00 -0.015 C ATOM 48 C LIG 1 4.270 -5.472 -2.302 0.00 0.00 +0.007 C ATOM 49 C LIG 1 3.653 -5.510 -4.727 0.00 0.00 +0.007 C ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 19