REMARK Name = BDB021642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.138 -0.368 1.175 0.00 0.00 +0.124 A ATOM 2 C LIG 1 2.315 0.730 0.929 0.00 0.00 +0.092 A ATOM 3 C LIG 1 0.907 0.644 1.008 0.00 0.00 +0.137 A ATOM 4 O LIG 1 0.339 1.853 0.738 0.00 0.00 -0.487 OA ATOM 5 C LIG 1 -1.053 2.025 0.486 0.00 0.00 +0.188 C ATOM 6 C LIG 1 -1.723 0.835 -0.196 0.00 0.00 +0.152 C ATOM 7 N LIG 1 -2.075 -0.199 0.762 0.00 0.00 -0.291 N ATOM 8 C LIG 1 -1.133 -0.860 1.532 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -1.466 -1.725 2.343 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.747 2.523 1.750 0.00 0.00 +0.053 C ATOM 11 C LIG 1 0.318 -0.576 1.353 0.00 0.00 +0.079 A ATOM 12 C LIG 1 1.158 -1.681 1.602 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.547 -1.580 1.507 0.00 0.00 +0.046 A ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 4.500 -0.397 1.115 0.00 0.00 -0.489 OA BRANCH 14 18 ATOM 15 N LIG 1 7.603 0.021 -0.605 0.00 0.00 -0.300 NA ATOM 16 C LIG 1 6.281 0.104 -1.250 0.00 0.00 +0.088 C ATOM 17 C LIG 1 5.391 1.137 -0.558 0.00 0.00 +0.060 C ATOM 18 C LIG 1 5.224 0.828 0.930 0.00 0.00 +0.176 C ATOM 19 C LIG 1 6.602 0.644 1.572 0.00 0.00 +0.060 C ATOM 20 C LIG 1 7.458 -0.366 0.807 0.00 0.00 +0.088 C BRANCH 15 21 ATOM 21 C LIG 1 8.460 -0.923 -1.347 0.00 0.00 +0.115 C BRANCH 21 23 ATOM 22 C LIG 1 10.608 0.441 -1.143 0.00 0.00 +0.039 C ATOM 23 C LIG 1 9.955 -0.921 -0.951 0.00 0.00 +0.125 C BRANCH 23 24 ATOM 24 O LIG 1 10.664 -1.862 -1.765 0.00 0.00 -0.391 OA ATOM 25 H LIG 1 10.304 -2.744 -1.571 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 18 ENDBRANCH 1 14 BRANCH 7 26 ATOM 26 C LIG 1 -3.502 -0.475 1.002 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 C LIG 1 -3.962 -1.773 0.315 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 O LIG 1 -3.711 -1.712 -1.097 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -2.750 -1.579 -1.178 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 -5.450 -2.093 0.593 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 -6.412 -0.989 0.379 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 -6.490 -0.614 -1.050 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -7.619 0.347 -1.376 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -8.703 0.519 -0.499 0.00 0.00 -0.042 A ATOM 35 C LIG 1 -9.741 1.398 -0.837 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -9.717 2.082 -2.052 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -8.656 1.897 -2.935 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.714 -0.195 0.826 0.00 0.00 +0.051 C ATOM 39 C LIG 1 -7.613 1.032 -2.600 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -7.750 -1.387 0.852 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 10