REMARK Name = BDB027019 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.743 -2.067 2.480 0.00 0.00 -0.290 OA ATOM 2 C LIG 1 0.150 -1.370 1.647 0.00 0.00 +0.186 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -1.302 -1.552 1.463 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.306 -0.754 0.806 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.523 -1.429 0.939 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -4.732 -0.949 0.412 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -4.753 0.274 -0.283 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.539 0.963 -0.423 0.00 0.00 +0.011 A ATOM 9 N LIG 1 -3.285 -2.578 1.651 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -3.992 -3.257 1.897 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -2.334 0.473 0.112 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -1.965 -2.656 1.981 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 -6.021 0.794 -0.842 0.00 0.00 +0.074 A ATOM 14 N LIG 1 -6.921 -0.141 -1.225 0.00 0.00 -0.235 NA ATOM 15 C LIG 1 -8.076 0.304 -1.740 0.00 0.00 +0.221 A ATOM 16 N LIG 1 -8.427 1.587 -1.901 0.00 0.00 -0.244 NA ATOM 17 C LIG 1 -7.515 2.487 -1.499 0.00 0.00 +0.114 A ATOM 18 C LIG 1 -6.294 2.147 -0.961 0.00 0.00 +0.048 A ENDBRANCH 7 13 ENDBRANCH 2 3 BRANCH 2 19 ATOM 19 C LIG 1 0.924 -0.294 0.842 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 0.892 -0.440 -0.674 0.00 0.00 -0.023 A ATOM 21 C LIG 1 0.656 -1.667 -1.316 0.00 0.00 +0.005 A ATOM 22 C LIG 1 0.643 -1.750 -2.710 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.882 -0.616 -3.483 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.144 0.603 -2.864 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.155 0.689 -1.472 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 2.309 -0.114 1.375 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.244 -0.192 2.393 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 3.269 -1.129 0.911 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 4.617 -1.015 1.645 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 5.395 0.234 1.299 0.00 0.00 -0.046 A ATOM 31 C LIG 1 5.394 1.337 2.164 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.104 2.494 1.838 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.815 2.555 0.642 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 7.688 3.983 0.238 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.824 1.470 -0.230 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.114 0.312 0.097 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 2 19 TORSDOF 8