REMARK Name = BDB041422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.016 -2.207 -0.710 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.814 -3.483 -0.165 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.534 -4.091 -0.170 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.541 -3.388 -0.727 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -2.008 -4.295 -0.570 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.223 -5.598 0.192 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.371 -2.110 -1.314 0.00 0.00 -0.019 A ATOM 8 C LIG 1 0.122 -5.366 0.347 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.933 -1.571 -1.316 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.364 -1.500 -0.550 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 3.213 1.487 -1.685 0.00 0.00 +0.046 C ATOM 12 C LIG 1 3.077 1.120 -0.236 0.00 0.00 -0.017 A ATOM 13 C LIG 1 2.811 2.155 0.699 0.00 0.00 +0.116 A ATOM 14 N LIG 1 2.638 3.503 0.491 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 2.400 4.081 1.659 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 2.411 3.113 2.595 0.00 0.00 -0.247 N ATOM 17 C LIG 1 2.150 3.451 3.968 0.00 0.00 +0.175 C ATOM 18 C LIG 1 2.678 1.884 2.054 0.00 0.00 +0.089 A ATOM 19 C LIG 1 2.800 0.608 2.588 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.053 -0.417 1.675 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.195 -0.205 0.278 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 4.145 -1.409 -1.865 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 4.746 -2.747 -2.218 0.00 0.00 +0.306 C ATOM 24 O LIG 1 4.209 -3.576 -2.936 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 5.953 -2.963 -1.647 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 6.293 -2.223 -1.108 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.505 -1.276 -1.891 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -2.213 -0.440 -0.900 0.00 0.00 -0.286 NA ATOM 29 C LIG 1 -3.408 0.273 -1.424 0.00 0.00 +0.098 C ATOM 30 C LIG 1 -4.054 -0.352 -2.675 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -4.424 0.427 -0.260 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -5.665 1.281 -0.456 0.00 0.00 +0.053 C ATOM 33 C LIG 1 -5.808 -0.203 -0.293 0.00 0.00 +0.053 C ATOM 34 O LIG 1 -3.866 0.459 1.087 0.00 0.00 -0.482 OA ATOM 35 C LIG 1 -3.030 1.520 1.282 0.00 0.00 +0.144 A ATOM 36 C LIG 1 -1.796 1.609 0.647 0.00 0.00 +0.101 A ATOM 37 N LIG 1 -0.958 2.667 0.848 0.00 0.00 -0.213 NA ATOM 38 C LIG 1 -1.382 3.621 1.689 0.00 0.00 +0.213 A ATOM 39 C LIG 1 -2.579 3.607 2.372 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -3.420 2.521 2.167 0.00 0.00 +0.053 A ATOM 41 C LIG 1 -1.265 0.513 -0.256 0.00 0.00 +0.144 C BRANCH 38 42 ATOM 42 O LIG 1 -0.513 4.648 1.862 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 0.242 4.364 1.302 0.00 0.00 +0.294 HD ENDBRANCH 38 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8