REMARK Name = BDB063722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 -1.571 -0.059 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -1.875 -0.768 1.104 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.618 -0.201 1.467 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.600 0.621 2.625 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.733 0.874 3.400 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.942 0.312 3.043 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.537 -0.474 0.652 0.00 0.00 +0.067 A ATOM 8 C LIG 1 0.428 -1.273 -0.511 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.007 -0.495 1.913 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.822 -1.813 -0.836 0.00 0.00 +0.035 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 1.547 -1.566 -1.424 0.00 0.00 -0.016 A ATOM 12 C LIG 1 2.600 -2.411 -1.046 0.00 0.00 +0.008 A ATOM 13 C LIG 1 3.631 -2.715 -1.939 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.617 -2.191 -3.229 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.572 -1.362 -3.629 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.545 -1.052 -2.733 0.00 0.00 +0.008 A ENDBRANCH 8 11 BRANCH 1 17 ATOM 17 N LIG 1 -3.171 -2.173 -0.528 0.00 0.00 -0.192 N BRANCH 17 18 ATOM 18 S LIG 1 -4.011 -1.466 -1.816 0.00 0.00 +0.075 S ATOM 19 O LIG 1 -5.089 -2.357 -2.196 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -3.072 -0.977 -2.804 0.00 0.00 -0.150 OA BRANCH 18 24 ATOM 21 C LIG 1 -5.965 2.203 0.097 0.00 0.00 +0.120 A ATOM 22 C LIG 1 -6.664 0.996 0.025 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -6.069 -0.128 -0.560 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -4.767 -0.040 -1.062 0.00 0.00 +0.109 A ATOM 25 C LIG 1 -4.071 1.170 -1.020 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -4.671 2.283 -0.429 0.00 0.00 +0.047 A BRANCH 21 28 ATOM 27 C LIG 1 -7.763 3.362 1.139 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -6.429 3.367 0.646 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 18 24 ENDBRANCH 17 18 BRANCH 17 29 ATOM 29 C LIG 1 -3.837 -3.219 0.266 0.00 0.00 +0.251 C BRANCH 29 30 ATOM 30 C LIG 1 -4.045 -4.509 -0.496 0.00 0.00 +0.324 C ATOM 31 O LIG 1 -4.899 -5.346 -0.241 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.143 -4.736 -1.472 0.00 0.00 -0.479 OA ATOM 33 H LIG 1 -3.443 -5.567 -1.895 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 17 29 ENDBRANCH 1 17 BRANCH 7 34 ATOM 34 N LIG 1 1.860 0.067 0.959 0.00 0.00 -0.191 N BRANCH 34 35 ATOM 35 S LIG 1 2.070 1.718 0.566 0.00 0.00 +0.075 S ATOM 36 O LIG 1 1.295 2.039 -0.615 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 1.912 2.485 1.786 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 3.781 1.844 0.094 0.00 0.00 +0.109 A ATOM 39 C LIG 1 4.687 2.534 0.905 0.00 0.00 +0.032 A ATOM 40 C LIG 1 6.032 2.620 0.528 0.00 0.00 +0.047 A ATOM 41 C LIG 1 6.468 2.033 -0.662 0.00 0.00 +0.120 A ATOM 42 C LIG 1 5.546 1.368 -1.477 0.00 0.00 +0.047 A ATOM 43 C LIG 1 4.203 1.281 -1.109 0.00 0.00 +0.032 A BRANCH 41 44 ATOM 44 O LIG 1 7.751 2.034 -1.135 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 8.711 2.774 -0.390 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 2.505 -0.439 2.199 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 4.010 -0.455 2.192 0.00 0.00 +0.324 C ATOM 48 O LIG 1 4.733 0.070 3.025 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 4.543 -1.144 1.167 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 5.510 -0.992 1.231 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 7 34 TORSDOF 15