REMARK Name = BDB021566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.281 2.140 0.756 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.192 1.075 1.157 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.503 0.307 2.084 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.016 -0.929 2.648 0.00 0.00 +0.149 C ATOM 5 C LIG 1 1.392 -0.687 3.237 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.409 -0.963 2.288 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.431 -0.270 1.112 0.00 0.00 +0.136 A ATOM 8 C LIG 1 3.605 -0.573 0.387 0.00 0.00 +0.092 A ATOM 9 C LIG 1 3.873 0.010 -0.848 0.00 0.00 +0.125 A ATOM 10 C LIG 1 2.956 0.899 -1.386 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.788 1.203 -0.683 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.498 0.626 0.575 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.826 0.766 2.539 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.014 0.161 1.758 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -2.948 -1.271 1.847 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -2.282 -1.553 1.195 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.064 0.638 0.282 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.282 0.357 -0.503 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -5.427 1.176 -0.074 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.697 0.893 -0.852 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.854 -0.310 -1.564 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -8.049 -0.562 -2.251 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.092 0.363 -2.212 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.947 1.547 -1.492 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.713 -1.293 -1.640 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -7.757 1.810 -0.813 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.660 -1.058 -0.547 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 4.985 -0.227 -1.615 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 6.113 -0.910 -1.022 0.00 0.00 +0.208 C ATOM 30 C LIG 1 6.942 -0.136 0.025 0.00 0.00 +0.154 C ATOM 31 N LIG 1 8.125 -0.552 -0.712 0.00 0.00 -0.290 N ATOM 32 C LIG 1 9.401 -0.059 -0.568 0.00 0.00 +0.282 C ATOM 33 O LIG 1 9.720 0.590 0.432 0.00 0.00 -0.269 OA ATOM 34 C LIG 1 7.384 -0.939 -1.899 0.00 0.00 +0.154 C BRANCH 32 35 ATOM 35 C LIG 1 10.371 -0.313 -1.722 0.00 0.00 +0.426 C ATOM 36 F LIG 1 11.647 -0.531 -1.295 0.00 0.00 -0.199 F ATOM 37 F LIG 1 10.044 -1.399 -2.480 0.00 0.00 -0.199 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8