REMARK Name = BDB019345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.465 -1.805 -1.442 0.00 0.00 +0.164 C ATOM 2 N LIG 1 1.823 -2.229 -1.829 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.975 -1.464 -1.858 0.00 0.00 +0.237 C ATOM 4 O LIG 1 4.075 -1.994 -2.056 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 1.841 -3.623 -2.249 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.404 -3.846 -2.721 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.416 -3.039 -1.722 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -0.713 -0.769 0.510 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.632 -0.473 1.475 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.387 -1.436 0.059 0.00 0.00 +0.234 C ATOM 11 O LIG 1 1.263 -1.748 0.867 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -1.748 -0.144 -0.292 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -5.144 1.027 2.121 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -4.495 1.963 1.307 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -3.391 1.589 0.533 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -2.920 0.268 0.553 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -3.580 -0.671 1.362 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -4.676 -0.292 2.147 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -8.142 1.563 1.104 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -7.614 1.660 2.491 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -6.313 1.411 2.902 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -6.187 1.611 4.601 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -7.852 2.012 4.662 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -8.489 2.013 3.510 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.204 -3.293 -4.021 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.867 -2.586 -4.138 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 2.855 0.060 -1.602 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 3.515 0.514 -0.378 0.00 0.00 -0.281 N ATOM 29 C LIG 1 3.044 1.613 0.326 0.00 0.00 +0.248 C ATOM 30 O LIG 1 2.171 2.401 0.004 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 3.768 1.644 1.592 0.00 0.00 +0.042 A ATOM 32 C LIG 1 4.611 0.533 1.647 0.00 0.00 -0.015 A ATOM 33 C LIG 1 5.382 0.308 2.780 0.00 0.00 +0.044 A ATOM 34 C LIG 1 5.271 1.219 3.834 0.00 0.00 +0.124 A ATOM 35 C LIG 1 4.420 2.336 3.763 0.00 0.00 +0.039 A ATOM 36 F LIG 1 5.977 1.022 4.959 0.00 0.00 -0.205 F ATOM 37 C LIG 1 3.650 2.558 2.622 0.00 0.00 +0.016 A ATOM 38 C LIG 1 4.456 -0.283 0.401 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.274 0.917 -2.830 0.00 0.00 +0.012 C ATOM 40 C LIG 1 2.179 0.891 -3.906 0.00 0.00 +0.009 C ATOM 41 C LIG 1 4.624 0.542 -3.443 0.00 0.00 +0.009 C ENDBRANCH 27 39 ENDBRANCH 3 27 TORSDOF 8