REMARK Name = BDB033980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.408 -0.025 -2.177 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.365 -0.603 -3.606 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.812 -2.076 -3.707 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.233 -2.773 -4.936 0.00 0.00 +0.160 C ATOM 5 O LIG 1 0.088 -1.846 -6.004 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -0.925 -0.871 -5.755 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.996 -0.433 -4.290 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.492 -0.780 -1.171 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.808 -0.391 -1.170 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.112 0.403 -1.727 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.067 -1.679 -0.447 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.793 -0.955 -0.259 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -4.198 -0.658 -0.823 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -5.221 -1.339 -0.201 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -5.016 -1.896 0.617 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -4.377 0.144 -1.739 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.607 -1.016 -0.453 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 C LIG 1 -7.090 0.008 0.539 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -6.961 1.373 0.267 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -7.377 2.285 1.223 0.00 0.00 +0.111 A ATOM 21 N LIG 1 -7.895 1.932 2.419 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 -8.010 0.610 2.665 0.00 0.00 +0.111 A ATOM 23 C LIG 1 -7.623 -0.377 1.772 0.00 0.00 +0.025 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -2.641 -0.422 1.177 0.00 0.00 +0.032 C BRANCH 24 25 ATOM 25 C LIG 1 -2.714 1.109 1.279 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -2.671 1.610 2.727 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 -3.997 1.406 3.461 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N LIG 1 -3.900 1.899 4.831 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 -3.661 2.890 4.818 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 -4.821 1.845 5.266 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 32 ATOM 31 C LIG 1 2.151 0.873 -0.688 0.00 0.00 +0.234 C ATOM 32 N LIG 1 1.768 -0.050 -1.641 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.215 -0.960 -1.600 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 1.457 1.840 -0.373 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 3.484 0.559 0.012 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 4.933 2.549 -0.185 0.00 0.00 +0.213 C ATOM 37 N LIG 1 4.007 1.824 0.538 0.00 0.00 -0.304 N ATOM 38 H LIG 1 3.342 2.374 1.073 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 5.503 2.113 -1.178 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 6.222 4.706 -0.385 0.00 0.00 +0.013 C ATOM 41 C LIG 1 5.175 3.929 0.393 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 3.219 -0.456 1.128 0.00 0.00 +0.094 C BRANCH 42 43 ATOM 43 C LIG 1 4.484 -1.140 1.541 0.00 0.00 +0.082 A ATOM 44 S LIG 1 5.366 -0.605 2.911 0.00 0.00 -0.072 S ATOM 45 C LIG 1 6.543 -1.830 2.632 0.00 0.00 +0.041 A ATOM 46 C LIG 1 6.170 -2.569 1.508 0.00 0.00 +0.079 A ATOM 47 C LIG 1 6.994 -3.634 1.091 0.00 0.00 +0.030 A ATOM 48 C LIG 1 8.162 -3.929 1.802 0.00 0.00 +0.022 A ATOM 49 C LIG 1 8.509 -3.176 2.919 0.00 0.00 +0.042 A ATOM 50 CL LIG 1 9.950 -3.557 3.782 0.00 0.00 -0.084 Cl ATOM 51 C LIG 1 7.713 -2.115 3.357 0.00 0.00 +0.037 A ATOM 52 N LIG 1 4.992 -2.170 0.900 0.00 0.00 -0.244 NA ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 1 32 TORSDOF 17