REMARK Name = BDB018040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK 1 2.760 0.196 0.058 0.00 0.00 -0.249 N ATOM 2 C UNK 1 2.170 -1.066 0.026 0.00 0.00 +0.227 C ATOM 3 O UNK 1 2.545 -2.115 0.526 0.00 0.00 -0.275 OA ATOM 4 C UNK 1 0.881 -0.976 -0.753 0.00 0.00 +0.104 C ATOM 5 C UNK 1 -0.380 -1.025 0.110 0.00 0.00 +0.069 C ATOM 6 C UNK 1 -1.345 -0.133 -0.704 0.00 0.00 +0.134 C ATOM 7 C UNK 1 -2.566 0.332 0.054 0.00 0.00 +0.004 A ATOM 8 C UNK 1 -3.716 -0.132 -0.589 0.00 0.00 +0.040 A ATOM 9 C UNK 1 -4.986 0.128 -0.121 0.00 0.00 +0.043 A ATOM 10 C UNK 1 -5.087 0.891 1.043 0.00 0.00 +0.043 A ATOM 11 C UNK 1 -3.943 1.373 1.702 0.00 0.00 +0.020 A ATOM 12 CL UNK 1 -6.645 1.255 1.681 0.00 0.00 -0.083 Cl ATOM 13 N UNK 1 -3.378 -0.848 -1.729 0.00 0.00 -0.283 N ATOM 14 H UNK 1 -4.030 -1.271 -2.374 0.00 0.00 +0.155 HD ATOM 15 C UNK 1 -2.666 1.096 1.205 0.00 0.00 +0.009 A ATOM 16 N UNK 1 -0.470 0.989 -1.144 0.00 0.00 -0.279 NA ATOM 17 C UNK 1 -2.000 -0.899 -1.910 0.00 0.00 +0.243 C ATOM 18 O UNK 1 -1.431 -1.425 -2.855 0.00 0.00 -0.273 OA ATOM 19 C UNK 1 0.875 0.427 -1.360 0.00 0.00 +0.088 C ATOM 20 C UNK 1 1.937 1.194 -0.573 0.00 0.00 +0.135 C ENDROOT BRANCH 5 21 ATOM 21 C UNK 1 -0.898 -2.399 0.497 0.00 0.00 -0.004 A ATOM 22 C UNK 1 -1.510 -2.567 1.751 0.00 0.00 +0.145 A ATOM 23 F UNK 1 -1.604 -1.512 2.576 0.00 0.00 -0.204 F ATOM 24 C UNK 1 -2.022 -3.801 2.154 0.00 0.00 +0.076 A ATOM 25 CL UNK 1 -2.780 -3.977 3.690 0.00 0.00 -0.081 Cl ATOM 26 C UNK 1 -1.931 -4.901 1.306 0.00 0.00 +0.023 A ATOM 27 C UNK 1 -1.328 -4.758 0.058 0.00 0.00 +0.002 A ATOM 28 C UNK 1 -0.818 -3.519 -0.345 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 31 ATOM 29 C UNK 1 5.808 0.046 1.924 0.00 0.00 +0.157 A ATOM 30 N UNK 1 4.684 -0.522 1.325 0.00 0.00 -0.218 NA ATOM 31 C UNK 1 3.945 0.391 0.745 0.00 0.00 +0.168 A ATOM 32 S UNK 1 4.550 1.993 0.866 0.00 0.00 -0.059 S ATOM 33 C UNK 1 5.886 1.419 1.767 0.00 0.00 +0.083 A BRANCH 29 35 ATOM 34 O UNK 1 6.764 -1.978 2.788 0.00 0.00 -0.243 OA ATOM 35 C UNK 1 6.789 -0.765 2.639 0.00 0.00 +0.356 C BRANCH 35 36 ATOM 36 O UNK 1 7.817 -0.060 3.175 0.00 0.00 -0.476 OA ATOM 37 H UNK 1 8.346 -0.767 3.601 0.00 0.00 +0.295 HD ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 1 31 BRANCH 16 38 ATOM 38 C UNK 1 -0.977 1.783 -2.263 0.00 0.00 +0.089 C BRANCH 38 39 ATOM 39 C UNK 1 -0.187 3.057 -2.378 0.00 0.00 +0.003 C ATOM 40 C UNK 1 -0.886 4.364 -2.658 0.00 0.00 +0.005 C ATOM 41 C UNK 1 -0.274 4.117 -1.308 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 6