REMARK Name = BDB021610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.742 -2.337 -2.054 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.539 -1.292 -1.425 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.605 -0.425 -1.187 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.505 0.804 -0.421 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -0.345 1.647 -0.906 0.00 0.00 +0.248 C ATOM 6 O LIG 1 0.821 1.342 -0.164 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.397 0.120 -0.362 0.00 0.00 +0.136 A ATOM 8 C LIG 1 2.731 0.125 0.111 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.548 -0.997 0.019 0.00 0.00 +0.125 A ATOM 10 C LIG 1 3.025 -2.147 -0.551 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.704 -2.171 -1.008 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.854 -1.044 -0.919 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -2.948 -0.887 -1.566 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.530 -1.954 -0.620 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -4.467 -2.778 -1.330 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.950 -3.271 -1.995 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.161 -1.422 0.694 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -5.343 -0.549 0.717 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.421 -0.968 -0.188 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.660 -0.100 -0.079 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -7.597 1.187 0.487 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.750 1.980 0.547 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.955 1.510 0.024 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -10.017 0.245 -0.556 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.305 1.679 1.089 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.876 -0.555 -0.610 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.084 0.882 0.602 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 4.844 -1.104 0.429 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 5.484 0.022 1.044 0.00 0.00 +0.210 C ATOM 30 C LIG 1 6.049 0.983 -0.002 0.00 0.00 +0.220 C ATOM 31 F LIG 1 6.450 2.123 0.630 0.00 0.00 -0.240 F ATOM 32 C LIG 1 7.232 0.380 -0.775 0.00 0.00 +0.125 C ATOM 33 N LIG 1 8.268 -0.275 0.028 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 7.746 -1.130 1.089 0.00 0.00 +0.088 C ATOM 35 C LIG 1 6.623 -0.510 1.920 0.00 0.00 +0.063 C BRANCH 33 36 ATOM 36 C LIG 1 9.431 0.545 0.380 0.00 0.00 +0.118 C BRANCH 36 37 ATOM 37 C LIG 1 9.238 1.828 1.185 0.00 0.00 +0.228 C ATOM 38 F LIG 1 10.468 2.337 1.485 0.00 0.00 -0.248 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 9