REMARK Name = BDB043291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.475 -1.190 -0.528 0.00 0.00 +0.293 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.766 -0.377 -1.008 0.00 0.00 +0.261 C ATOM 3 N LIG 1 -1.925 -0.690 -0.324 0.00 0.00 -0.306 N ATOM 4 H LIG 1 -1.773 -1.095 0.596 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.747 0.447 -1.920 0.00 0.00 -0.271 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.231 -0.066 -0.595 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.335 -1.006 -0.067 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.298 -2.448 -0.633 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.248 -3.343 0.192 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.628 -4.608 -0.567 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.394 -4.285 -1.850 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.056 -2.909 -2.425 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.611 -2.515 -2.143 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.260 1.396 -0.025 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.555 2.269 -0.926 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.791 1.778 -1.298 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.669 1.998 0.203 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.341 1.334 1.275 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.214 1.754 1.375 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.677 3.521 0.467 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -3.748 4.041 1.587 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -3.814 5.572 1.631 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.086 3.478 2.966 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.693 -0.491 -0.839 0.00 0.00 -0.281 N ATOM 25 H LIG 1 1.704 0.460 -0.479 0.00 0.00 +0.152 HD ATOM 26 C LIG 1 2.326 -0.717 -2.039 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.947 -1.590 -2.820 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.588 0.114 -2.310 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.002 1.045 -1.208 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 3.937 0.549 -0.317 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.170 2.491 -1.133 0.00 0.00 +0.098 S ATOM 32 O LIG 1 1.986 2.195 -0.362 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 3.117 3.049 -2.459 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 4.211 3.388 -0.202 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 5.465 3.903 -0.806 0.00 0.00 +0.138 C ATOM 36 C LIG 1 6.650 3.004 -0.446 0.00 0.00 +0.177 C ATOM 37 O LIG 1 6.776 2.848 0.975 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 5.590 2.269 1.536 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.349 3.120 1.247 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.771 -0.834 -2.621 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 5.192 -1.725 -1.468 0.00 0.00 -0.045 A ATOM 42 C LIG 1 4.587 -2.975 -1.276 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.951 -3.782 -0.197 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.923 -3.349 0.702 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.542 -2.114 0.514 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.183 -1.310 -0.568 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 O LIG 1 0.434 -1.317 0.891 0.00 0.00 -0.350 OA BRANCH 47 48 ATOM 48 C LIG 1 1.126 -2.482 1.339 0.00 0.00 +0.162 C BRANCH 48 50 ATOM 49 C LIG 1 2.208 -1.262 3.265 0.00 0.00 +0.006 C ATOM 50 C LIG 1 1.296 -2.408 2.852 0.00 0.00 +0.025 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20