REMARK Name = BDB053582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.916 -0.573 -0.103 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.634 -0.734 -0.317 0.00 0.00 +0.172 C ATOM 3 O LIG 1 0.903 -2.158 -0.531 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 2.298 -2.408 -0.780 0.00 0.00 +0.179 C ATOM 5 C LIG 1 3.167 -1.922 0.388 0.00 0.00 +0.136 C ATOM 6 N LIG 1 2.894 -0.505 0.628 0.00 0.00 -0.296 N ATOM 7 C LIG 1 3.647 0.532 0.091 0.00 0.00 +0.219 C ATOM 8 O LIG 1 3.146 1.632 -0.157 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 1.471 -0.256 0.895 0.00 0.00 +0.142 C BRANCH 7 10 ATOM 10 C LIG 1 5.126 0.260 -0.204 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.934 -0.040 1.060 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.261 1.333 1.641 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.240 2.330 0.452 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.852 1.486 -0.770 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.292 3.431 0.691 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 5.373 4.106 -0.072 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 4.335 3.059 0.574 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.265 1.672 2.607 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 5.097 2.628 2.456 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.778 -1.063 -1.306 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -3.071 -1.666 -1.182 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -3.760 -2.047 -2.367 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -5.332 -2.791 -2.323 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -3.216 -1.842 -3.635 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.973 -1.246 -3.759 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.273 -0.862 -2.616 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -3.728 -1.918 0.117 0.00 0.00 -0.015 A ATOM 28 C LIG 1 -3.630 -3.180 0.731 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -4.278 -3.446 1.942 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.024 -2.439 2.557 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -5.146 -1.187 1.954 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.511 -0.933 0.737 0.00 0.00 +0.008 A BRANCH 29 33 ATOM 33 S LIG 1 -4.151 -5.045 2.721 0.00 0.00 -0.129 S ATOM 34 C LIG 1 -4.994 -6.048 1.469 0.00 0.00 +0.090 C ENDBRANCH 29 33 ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 35 ATOM 35 O LIG 1 -1.189 -1.385 1.052 0.00 0.00 -0.381 OA ATOM 36 H LIG 1 -0.895 -2.285 0.810 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -1.327 0.874 0.284 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -0.939 1.969 -0.717 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 -1.258 3.381 -0.217 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -2.756 3.668 -0.110 0.00 0.00 +0.159 C BRANCH 40 42 ATOM 41 C LIG 1 -2.919 5.974 -0.675 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -2.994 4.997 0.354 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13