REMARK Name = BDB049332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 0.919 -2.897 -1.224 0.00 0.00 +0.106 C ATOM 2 N UNK 1 0.323 -1.923 -0.333 0.00 0.00 -0.287 NA ATOM 3 C UNK 1 -0.890 -1.160 -0.728 0.00 0.00 +0.041 C ATOM 4 C UNK 1 -0.695 -0.502 -2.137 0.00 0.00 +0.024 C ATOM 5 C UNK 1 -1.251 -1.339 -3.290 0.00 0.00 +0.002 C ATOM 6 C UNK 1 -2.761 -1.532 -3.154 0.00 0.00 +0.000 C ATOM 7 C UNK 1 -3.230 -1.599 -1.700 0.00 0.00 +0.002 C ATOM 8 C UNK 1 -2.127 -2.117 -0.781 0.00 0.00 +0.024 C ATOM 9 C UNK 1 -0.959 -0.102 0.460 0.00 0.00 +0.101 C ATOM 10 C UNK 1 -1.906 1.084 0.323 0.00 0.00 -0.009 A ATOM 11 C UNK 1 -2.920 0.988 1.278 0.00 0.00 +0.039 A ATOM 12 C UNK 1 -3.931 1.917 1.412 0.00 0.00 +0.043 A ATOM 13 C UNK 1 -3.901 3.013 0.554 0.00 0.00 +0.043 A ATOM 14 C UNK 1 -2.871 3.166 -0.384 0.00 0.00 +0.020 A ATOM 15 CL UNK 1 -5.130 4.214 0.668 0.00 0.00 -0.083 Cl ATOM 16 N UNK 1 -2.711 -0.111 2.088 0.00 0.00 -0.284 N ATOM 17 H UNK 1 -3.256 -0.359 2.900 0.00 0.00 +0.155 HD ATOM 18 C UNK 1 -1.858 2.204 -0.494 0.00 0.00 +0.008 A ATOM 19 C UNK 1 -1.537 -0.772 1.758 0.00 0.00 +0.230 C ATOM 20 O UNK 1 -1.083 -1.706 2.399 0.00 0.00 -0.274 OA ATOM 21 C UNK 1 0.525 0.282 0.641 0.00 0.00 +0.069 C ATOM 22 C UNK 1 1.266 -1.062 0.431 0.00 0.00 +0.152 C ENDROOT BRANCH 21 23 ATOM 23 C UNK 1 0.900 1.084 1.880 0.00 0.00 -0.004 A ATOM 24 C UNK 1 1.059 2.477 1.774 0.00 0.00 +0.145 A ATOM 25 F UNK 1 0.898 3.065 0.577 0.00 0.00 -0.204 F ATOM 26 C UNK 1 1.390 3.260 2.881 0.00 0.00 +0.076 A ATOM 27 CL UNK 1 1.573 4.965 2.725 0.00 0.00 -0.081 Cl ATOM 28 C UNK 1 1.575 2.664 4.125 0.00 0.00 +0.023 A ATOM 29 C UNK 1 1.430 1.284 4.253 0.00 0.00 +0.002 A ATOM 30 C UNK 1 1.096 0.502 3.141 0.00 0.00 +0.007 A ENDBRANCH 21 23 BRANCH 22 31 ATOM 31 C UNK 1 2.635 -0.836 -0.162 0.00 0.00 +0.214 A ATOM 32 O UNK 1 2.713 -0.152 -1.349 0.00 0.00 -0.445 OA ATOM 33 C UNK 1 4.044 -0.104 -1.621 0.00 0.00 +0.232 A ATOM 34 C UNK 1 4.723 -0.750 -0.612 0.00 0.00 +0.186 A ATOM 35 N UNK 1 3.805 -1.215 0.315 0.00 0.00 -0.205 NA BRANCH 34 36 ATOM 36 C UNK 1 6.158 -0.929 -0.507 0.00 0.00 +0.358 C ATOM 37 O UNK 1 6.754 -1.501 0.395 0.00 0.00 -0.243 OA BRANCH 36 38 ATOM 38 O UNK 1 6.866 -0.394 -1.533 0.00 0.00 -0.476 OA ATOM 39 H UNK 1 7.790 -0.611 -1.286 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 22 31 TORSDOF 4