REMARK Name = BDB045221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.696 -0.184 -2.618 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.450 -1.564 -2.578 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.947 0.455 -3.635 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -1.711 1.234 0.715 0.00 0.00 +0.163 A ATOM 5 C LIG 1 -0.567 1.994 1.044 0.00 0.00 +0.162 A ATOM 6 C LIG 1 0.514 2.048 0.153 0.00 0.00 +0.050 A ATOM 7 C LIG 1 0.469 1.344 -1.050 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -0.653 0.574 -1.353 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -1.753 0.531 -0.491 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 -0.610 2.654 2.248 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 0.591 3.266 2.700 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 -2.731 1.248 1.635 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -3.811 0.335 1.442 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -4.744 0.463 2.643 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -5.883 -0.548 2.595 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 -7.516 0.598 1.301 0.00 0.00 +0.193 C ATOM 17 O LIG 1 -6.612 -0.498 1.371 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 -0.483 -2.343 -3.832 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -1.872 -2.342 -4.475 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.596 -1.914 -4.827 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 0.074 -2.242 -1.376 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 C LIG 1 1.602 -2.095 -1.256 0.00 0.00 +0.062 C ATOM 23 C LIG 1 2.047 -1.928 0.208 0.00 0.00 +0.197 C ATOM 24 C LIG 1 2.731 -3.251 0.576 0.00 0.00 +0.126 C ATOM 25 N LIG 1 2.427 -4.197 -0.507 0.00 0.00 -0.312 NA ATOM 26 H LIG 1 1.521 -4.630 -0.325 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 2.339 -3.355 -1.703 0.00 0.00 +0.089 C BRANCH 23 28 ATOM 28 O LIG 1 2.973 -0.827 0.250 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 3.286 -0.382 1.488 0.00 0.00 +0.401 C ATOM 30 N LIG 1 4.048 0.732 1.371 0.00 0.00 -0.275 N ATOM 31 H LIG 1 4.268 1.040 0.435 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 2.930 -0.895 2.536 0.00 0.00 -0.226 OA BRANCH 30 33 ATOM 33 C LIG 1 4.514 1.475 2.517 0.00 0.00 +0.170 C BRANCH 33 34 ATOM 34 C LIG 1 4.752 2.897 2.109 0.00 0.00 +0.095 A ATOM 35 S LIG 1 6.356 3.475 1.859 0.00 0.00 -0.079 S ATOM 36 C LIG 1 5.726 5.011 1.436 0.00 0.00 +0.066 A ATOM 37 C LIG 1 4.351 4.985 1.507 0.00 0.00 +0.119 A ATOM 38 N LIG 1 3.796 3.777 1.880 0.00 0.00 -0.251 NA ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14