REMARK Name = BDB063465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.201 -0.696 -0.735 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.064 -0.234 -1.951 0.00 0.00 +0.041 C ATOM 3 C LIG 1 -2.554 -0.131 -1.622 0.00 0.00 +0.109 C ATOM 4 N LIG 1 -2.767 0.800 -0.505 0.00 0.00 -0.309 N ATOM 5 C LIG 1 -1.991 0.473 0.701 0.00 0.00 +0.109 C ATOM 6 C LIG 1 -0.502 0.359 0.370 0.00 0.00 +0.041 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.038 1.272 -0.271 0.00 0.00 +0.162 A ATOM 8 S LIG 1 -5.179 1.613 -1.532 0.00 0.00 -0.052 S ATOM 9 C LIG 1 -6.340 2.138 -0.383 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -5.786 2.035 0.889 0.00 0.00 +0.080 A ATOM 11 C LIG 1 -6.563 2.418 2.002 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -7.866 2.890 1.811 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -8.393 2.982 0.527 0.00 0.00 +0.042 A ATOM 14 CL LIG 1 -9.999 3.566 0.311 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 -7.646 2.611 -0.593 0.00 0.00 +0.037 A ATOM 16 N LIG 1 -4.493 1.554 0.933 0.00 0.00 -0.225 NA ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 N LIG 1 -0.600 -2.078 -0.351 0.00 0.00 -0.296 NA ATOM 18 C LIG 1 -0.440 -3.114 -1.385 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -0.503 -4.553 -0.852 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -1.543 -4.680 0.249 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -1.270 -3.688 1.379 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -0.293 -2.570 0.989 0.00 0.00 +0.085 C ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 1.291 -0.552 -1.171 0.00 0.00 +0.063 C BRANCH 23 24 ATOM 24 C LIG 1 2.347 -1.010 -0.168 0.00 0.00 +0.231 C BRANCH 24 25 ATOM 25 O LIG 1 3.654 -0.643 -0.626 0.00 0.00 -0.492 OA BRANCH 25 28 ATOM 26 C LIG 1 6.240 1.865 -0.128 0.00 0.00 -0.032 A ATOM 27 C LIG 1 5.548 0.699 -0.492 0.00 0.00 +0.050 A ATOM 28 C LIG 1 4.189 0.540 -0.198 0.00 0.00 +0.122 A ATOM 29 C LIG 1 3.508 1.563 0.458 0.00 0.00 +0.065 A ATOM 30 C LIG 1 4.191 2.721 0.830 0.00 0.00 +0.045 A ATOM 31 CL LIG 1 3.345 3.980 1.646 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 5.547 2.877 0.546 0.00 0.00 +0.024 A BRANCH 26 33 ATOM 33 C LIG 1 7.712 2.010 -0.432 0.00 0.00 +0.155 C BRANCH 33 35 ATOM 34 O LIG 1 8.300 1.165 1.801 0.00 0.00 -0.251 OA ATOM 35 C LIG 1 8.614 1.559 0.691 0.00 0.00 +0.309 C BRANCH 35 36 ATOM 36 O LIG 1 9.918 1.643 0.350 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 10.390 1.331 1.151 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9