REMARK Name = BDB021611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.267 -0.805 0.953 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.402 -1.284 0.218 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.740 -2.010 -0.916 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.746 -2.502 -1.855 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.100 -1.345 -2.351 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.271 -1.179 -1.563 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.161 -1.040 -0.208 0.00 0.00 +0.136 A ATOM 8 C LIG 1 2.435 -0.831 0.368 0.00 0.00 +0.092 A ATOM 9 C LIG 1 2.604 -0.654 1.738 0.00 0.00 +0.125 A ATOM 10 C LIG 1 1.482 -0.690 2.554 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.216 -0.898 2.002 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.028 -1.083 0.614 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -3.160 -2.183 -1.274 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.697 -1.200 -2.343 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.878 -1.238 -3.525 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.324 -0.691 -4.195 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.833 0.255 -1.843 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.932 0.434 -0.882 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.237 0.570 -1.556 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.378 0.910 -0.619 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.131 1.464 0.649 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.204 1.797 1.486 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.517 1.606 1.058 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.767 1.077 -0.205 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.712 1.637 1.129 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.704 0.732 -1.042 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.695 1.602 -0.020 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 3.779 -0.445 2.400 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 4.997 -0.318 1.656 0.00 0.00 +0.210 C ATOM 30 C LIG 1 5.178 1.091 1.090 0.00 0.00 +0.220 C ATOM 31 F LIG 1 5.100 2.004 2.104 0.00 0.00 -0.240 F ATOM 32 C LIG 1 6.550 1.223 0.411 0.00 0.00 +0.125 C ATOM 33 N LIG 1 7.676 0.837 1.286 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 7.491 -0.493 1.881 0.00 0.00 +0.088 C ATOM 35 C LIG 1 6.154 -0.621 2.608 0.00 0.00 +0.063 C BRANCH 33 36 ATOM 36 C LIG 1 8.986 0.918 0.608 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C LIG 1 9.330 2.290 -0.002 0.00 0.00 +0.171 C BRANCH 37 38 ATOM 38 O LIG 1 8.755 2.445 -1.299 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 9.165 1.780 -1.879 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 10