REMARK Name = BDB062053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.760 0.949 1.361 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.815 1.824 0.821 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.372 1.329 0.274 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -0.577 -0.058 0.194 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.376 -0.930 0.728 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.543 -0.430 1.307 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.313 2.165 -0.270 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.754 3.211 0.607 0.00 0.00 +0.266 C BRANCH 8 9 ATOM 9 C LIG 1 -1.313 4.548 0.081 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -1.668 4.960 -1.199 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -1.321 6.150 -1.741 0.00 0.00 -0.263 NA ATOM 12 C LIG 1 -0.573 6.968 -0.970 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -0.167 6.657 0.317 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.549 5.429 0.850 0.00 0.00 +0.010 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 15 ATOM 15 N LIG 1 2.973 1.493 1.899 0.00 0.00 -0.192 N BRANCH 15 16 ATOM 16 S LIG 1 4.194 1.931 0.787 0.00 0.00 +0.075 S ATOM 17 O LIG 1 3.610 2.717 -0.280 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 5.336 2.422 1.531 0.00 0.00 -0.150 OA BRANCH 16 22 ATOM 19 C LIG 1 5.446 -2.065 -1.069 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.088 -1.587 0.079 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.715 -0.369 0.651 0.00 0.00 +0.032 A ATOM 22 C LIG 1 4.677 0.366 0.076 0.00 0.00 +0.109 A ATOM 23 C LIG 1 4.048 -0.086 -1.088 0.00 0.00 +0.032 A ATOM 24 C LIG 1 4.428 -1.308 -1.653 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 5.319 -3.786 -2.706 0.00 0.00 +0.277 C ATOM 26 O LIG 1 5.908 -3.271 -1.517 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 16 22 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 3.433 0.996 3.216 0.00 0.00 +0.251 C BRANCH 27 28 ATOM 28 C LIG 1 3.968 2.130 4.064 0.00 0.00 +0.324 C ATOM 29 O LIG 1 3.560 3.280 4.102 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 4.969 1.737 4.881 0.00 0.00 -0.479 OA ATOM 31 H LIG 1 5.242 2.570 5.323 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 1 15 BRANCH 4 32 ATOM 32 N LIG 1 -1.786 -0.653 -0.329 0.00 0.00 -0.189 N BRANCH 32 33 ATOM 33 S LIG 1 -3.058 -0.682 0.821 0.00 0.00 +0.075 S ATOM 34 O LIG 1 -3.719 0.608 0.813 0.00 0.00 -0.150 OA ATOM 35 O LIG 1 -2.559 -1.245 2.060 0.00 0.00 -0.150 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.190 -1.872 0.141 0.00 0.00 +0.109 A ATOM 37 C LIG 1 -3.874 -3.231 0.212 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -4.753 -4.176 -0.325 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -5.948 -3.765 -0.920 0.00 0.00 +0.120 A ATOM 40 C LIG 1 -6.261 -2.402 -0.969 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.390 -1.450 -0.435 0.00 0.00 +0.032 A BRANCH 39 42 ATOM 42 O LIG 1 -6.886 -4.583 -1.488 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -6.646 -5.984 -1.416 0.00 0.00 +0.277 C ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 44 ATOM 44 C LIG 1 -2.169 -0.220 -1.704 0.00 0.00 +0.251 C BRANCH 44 45 ATOM 45 C LIG 1 -2.524 -1.421 -2.551 0.00 0.00 +0.324 C ATOM 46 O LIG 1 -2.059 -2.548 -2.468 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 -3.443 -1.137 -3.498 0.00 0.00 -0.479 OA ATOM 48 H LIG 1 -3.599 -1.994 -3.949 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 32 44 ENDBRANCH 4 32 TORSDOF 17