REMARK Name = BDB063728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.633 -0.860 0.629 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.248 0.308 -0.065 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.792 0.217 -1.027 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.113 1.384 -1.765 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.484 2.608 -1.534 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.495 2.701 -0.557 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.476 -1.024 -1.215 0.00 0.00 +0.063 A ATOM 8 C LIG 1 -1.062 -2.186 -0.530 0.00 0.00 -0.022 A ATOM 9 C LIG 1 0.858 1.565 0.165 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.021 -2.074 0.403 0.00 0.00 +0.031 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.669 -1.008 -2.043 0.00 0.00 -0.193 N BRANCH 11 12 ATOM 12 S LIG 1 -4.171 -0.932 -1.227 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -4.260 -2.015 -0.269 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.207 -0.766 -2.232 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.094 0.590 -0.310 0.00 0.00 +0.109 A ATOM 16 C LIG 1 -4.525 1.778 -0.906 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.479 2.967 -0.176 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -4.016 2.976 1.143 0.00 0.00 +0.120 A ATOM 19 C LIG 1 -3.616 1.778 1.741 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -3.663 0.581 1.020 0.00 0.00 +0.032 A BRANCH 18 21 ATOM 21 O LIG 1 -4.022 4.209 1.737 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -3.408 4.305 3.016 0.00 0.00 +0.277 C ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 -2.650 -1.813 -3.292 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 -2.847 -0.899 -4.491 0.00 0.00 +0.230 C ATOM 25 O LIG 1 -1.932 -0.557 -5.238 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -4.127 -0.464 -4.713 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -4.840 -0.544 -3.986 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -4.272 0.212 -5.450 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 7 11 BRANCH 1 29 ATOM 29 N LIG 1 1.643 -0.817 1.649 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 3.082 -1.682 1.408 0.00 0.00 +0.075 S ATOM 31 O LIG 1 3.425 -2.315 2.672 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 3.006 -2.454 0.184 0.00 0.00 -0.150 OA BRANCH 30 36 ATOM 33 C LIG 1 6.142 1.626 0.604 0.00 0.00 +0.120 A ATOM 34 C LIG 1 6.242 0.839 1.758 0.00 0.00 +0.047 A ATOM 35 C LIG 1 5.314 -0.172 2.016 0.00 0.00 +0.032 A ATOM 36 C LIG 1 4.273 -0.391 1.110 0.00 0.00 +0.109 A ATOM 37 C LIG 1 4.188 0.360 -0.068 0.00 0.00 +0.032 A ATOM 38 C LIG 1 5.117 1.377 -0.314 0.00 0.00 +0.047 A BRANCH 33 40 ATOM 39 C LIG 1 6.916 3.576 -0.520 0.00 0.00 +0.277 C ATOM 40 O LIG 1 7.116 2.580 0.478 0.00 0.00 -0.495 OA ENDBRANCH 33 40 ENDBRANCH 30 36 ENDBRANCH 29 30 BRANCH 29 41 ATOM 41 C LIG 1 1.213 -0.498 3.024 0.00 0.00 +0.227 C BRANCH 41 42 ATOM 42 C LIG 1 2.238 0.317 3.786 0.00 0.00 +0.230 C ATOM 43 O LIG 1 2.408 1.520 3.614 0.00 0.00 -0.274 OA ATOM 44 N LIG 1 2.996 -0.374 4.690 0.00 0.00 -0.328 N ATOM 45 H LIG 1 3.757 0.156 5.097 0.00 0.00 +0.145 HD ATOM 46 H LIG 1 3.213 -1.349 4.477 0.00 0.00 +0.145 HD ENDBRANCH 41 42 ENDBRANCH 29 41 ENDBRANCH 1 29 BRANCH 8 47 ATOM 47 C LIG 1 -1.640 -3.570 -0.743 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 -0.657 -4.489 -1.465 0.00 0.00 +0.125 C BRANCH 48 49 ATOM 49 C LIG 1 -1.355 -5.747 -1.891 0.00 0.00 +0.305 C ATOM 50 O LIG 1 -2.285 -5.816 -2.680 0.00 0.00 -0.251 OA BRANCH 49 51 ATOM 51 O LIG 1 -0.851 -6.849 -1.305 0.00 0.00 -0.481 OA ATOM 52 H LIG 1 -1.383 -7.589 -1.669 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 8 47 TORSDOF 16