REMARK Name = BDB054321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.354 -0.907 -0.285 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.935 -1.233 0.149 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -2.047 -1.066 -0.690 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -1.850 -0.556 -1.977 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.567 -0.226 -2.414 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.534 -0.401 -1.572 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.338 -1.125 0.640 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 2.679 -0.828 0.242 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.603 -1.155 1.412 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 6.090 -3.388 1.004 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.025 -1.920 0.902 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.034 -0.976 1.063 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.555 0.278 0.840 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.828 0.060 0.563 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.181 -1.265 0.584 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.881 1.020 0.243 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.582 2.391 0.210 0.00 0.00 +0.013 A ATOM 18 C LIG 1 8.568 3.333 -0.094 0.00 0.00 +0.001 A ATOM 19 C LIG 1 9.868 2.916 -0.368 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.183 1.559 -0.339 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.196 0.617 -0.035 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -3.432 -1.404 -0.196 0.00 0.00 +0.050 C BRANCH 22 23 ATOM 23 C LIG 1 -4.094 -0.172 0.406 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -5.495 -0.351 1.074 0.00 0.00 +0.202 C ATOM 25 N LIG 1 -5.995 0.616 0.090 0.00 0.00 -0.257 N ATOM 26 C LIG 1 -4.832 0.747 -0.595 0.00 0.00 +0.226 C ATOM 27 O LIG 1 -4.528 1.367 -1.587 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 -7.255 1.190 -0.066 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -8.280 0.904 0.846 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -9.547 1.479 0.696 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -9.794 2.345 -0.366 0.00 0.00 +0.041 A ATOM 32 CL LIG 1 -11.352 3.050 -0.549 0.00 0.00 -0.084 Cl ATOM 33 C LIG 1 -8.786 2.642 -1.276 0.00 0.00 +0.022 A ATOM 34 C LIG 1 -7.519 2.066 -1.125 0.00 0.00 +0.025 A ENDBRANCH 25 28 BRANCH 24 35 ATOM 35 C LIG 1 -6.124 -1.781 1.064 0.00 0.00 +0.327 C ATOM 36 O LIG 1 -6.126 -2.599 1.977 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.716 -2.129 -0.106 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 -7.065 -3.033 0.050 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 24 35 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 10