REMARK Name = BDB055449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.552 1.559 -0.175 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.084 0.452 0.566 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.425 -0.031 1.706 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.852 0.558 2.235 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -1.013 -1.083 2.425 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -2.225 -1.647 2.016 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.904 -1.162 0.889 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.320 -0.096 0.185 0.00 0.00 +0.033 A BRANCH 7 9 ATOM 9 C LIG 1 -4.179 -1.764 0.451 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -5.217 -2.013 1.368 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -6.407 -2.624 0.964 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -6.573 -3.000 -0.366 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -8.033 -3.758 -0.863 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -5.565 -2.761 -1.296 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.378 -2.143 -0.889 0.00 0.00 +0.010 A ENDBRANCH 7 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 -0.051 1.310 -1.781 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.353 2.580 -2.355 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -1.024 0.482 -2.473 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.428 0.302 -1.540 0.00 0.00 +0.112 A ATOM 20 C LIG 1 2.710 0.861 -1.311 0.00 0.00 -0.017 A ATOM 21 C LIG 1 2.919 2.351 -1.194 0.00 0.00 +0.046 C ATOM 22 C LIG 1 3.823 -0.018 -1.213 0.00 0.00 -0.004 A ATOM 23 C LIG 1 5.232 0.505 -1.074 0.00 0.00 +0.048 C ATOM 24 C LIG 1 3.604 -1.411 -1.218 0.00 0.00 +0.125 A ATOM 25 C LIG 1 2.342 -1.944 -1.456 0.00 0.00 +0.048 A ATOM 26 C LIG 1 1.258 -1.091 -1.629 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 4.649 -2.283 -1.027 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 4.812 -2.583 0.368 0.00 0.00 +0.278 C ATOM 29 C LIG 1 6.306 -2.785 0.618 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 4.068 -3.848 0.794 0.00 0.00 +0.346 C ATOM 31 O LIG 1 3.492 -4.662 0.091 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 4.076 -4.004 2.142 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 3.567 -4.831 2.295 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 -0.861 2.932 0.284 0.00 0.00 +0.131 C BRANCH 34 35 ATOM 35 C LIG 1 -2.209 3.437 -0.242 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 36 C LIG 1 -3.839 5.377 -0.193 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.473 4.864 0.250 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11