REMARK Name = BDB052707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.708 -0.079 0.093 0.00 0.00 +0.037 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.208 0.211 -0.061 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -3.944 0.866 0.952 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -3.307 1.346 2.230 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -5.317 1.114 0.762 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -5.989 0.705 -0.399 0.00 0.00 -0.017 A ATOM 7 C LIG 1 -5.255 0.054 -1.392 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.890 -0.193 -1.224 0.00 0.00 +0.005 A BRANCH 6 9 ATOM 9 C LIG 1 -7.422 0.977 -0.573 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -8.421 -0.001 -0.357 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -9.774 0.345 -0.543 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -10.138 1.631 -0.939 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -9.160 2.593 -1.155 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -7.816 2.268 -0.973 0.00 0.00 +0.009 A BRANCH 10 15 ATOM 15 C LIG 1 -8.098 -1.410 0.101 0.00 0.00 +0.050 C BRANCH 15 16 ATOM 16 C LIG 1 -7.918 -1.533 1.615 0.00 0.00 +0.123 C BRANCH 16 17 ATOM 17 C LIG 1 -9.202 -1.456 2.326 0.00 0.00 +0.063 C ATOM 18 N LIG 1 -10.216 -1.414 2.889 0.00 0.00 -0.197 NA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 -0.904 0.168 -1.209 0.00 0.00 +0.044 C BRANCH 19 23 ATOM 20 C LIG 1 3.362 0.454 -0.535 0.00 0.00 +0.121 A ATOM 21 C LIG 1 2.531 1.551 -0.297 0.00 0.00 +0.046 A ATOM 22 C LIG 1 1.154 1.465 -0.518 0.00 0.00 +0.007 A ATOM 23 C LIG 1 0.587 0.274 -0.983 0.00 0.00 -0.047 A ATOM 24 C LIG 1 1.422 -0.825 -1.220 0.00 0.00 +0.007 A ATOM 25 C LIG 1 2.801 -0.736 -0.998 0.00 0.00 +0.046 A BRANCH 20 26 ATOM 26 O LIG 1 4.686 0.674 -0.277 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 5.580 -0.413 -0.510 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 C LIG 1 6.996 0.041 -0.168 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 7.893 -1.054 -0.396 0.00 0.00 -0.486 OA BRANCH 29 35 ATOM 30 C LIG 1 13.272 0.356 0.809 0.00 0.00 +0.044 C ATOM 31 C LIG 1 11.861 -0.037 0.485 0.00 0.00 -0.047 A ATOM 32 C LIG 1 11.027 -0.570 1.477 0.00 0.00 +0.027 A ATOM 33 C LIG 1 9.702 -0.909 1.183 0.00 0.00 +0.084 A ATOM 34 CL LIG 1 8.741 -1.604 2.440 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 9.184 -0.691 -0.099 0.00 0.00 +0.157 A ATOM 36 C LIG 1 10.020 -0.175 -1.096 0.00 0.00 +0.084 A ATOM 37 CL LIG 1 9.460 0.057 -2.714 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 11.345 0.164 -0.801 0.00 0.00 +0.027 A ENDBRANCH 29 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 20 26 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 1 39 ATOM 39 C LIG 1 -1.471 -1.486 0.700 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 N LIG 1 -1.812 -2.604 -0.186 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 -2.818 -2.593 -0.352 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -1.622 -3.479 0.301 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 14