REMARK Name = BDB021649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.321 -1.705 0.234 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.476 -1.444 -0.625 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.789 -1.504 -1.978 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -0.808 -1.324 -3.037 0.00 0.00 +0.149 C ATOM 5 C LIG 1 0.394 -2.214 -2.792 0.00 0.00 +0.248 C ATOM 6 O LIG 1 1.399 -1.531 -2.064 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 1.104 -1.062 -0.816 0.00 0.00 +0.136 A ATOM 8 C LIG 1 2.269 -0.567 -0.186 0.00 0.00 +0.092 A ATOM 9 C LIG 1 2.244 -0.046 1.104 0.00 0.00 +0.125 A ATOM 10 C LIG 1 1.030 0.009 1.772 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -0.131 -0.469 1.161 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.123 -1.012 -0.145 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -3.200 -1.642 -2.383 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -3.853 -0.340 -2.908 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -3.170 0.117 -4.088 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -3.654 0.894 -4.417 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.909 0.794 -1.860 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.839 0.519 -0.756 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.236 0.815 -1.126 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -7.214 0.700 0.025 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.770 0.735 1.358 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.697 0.654 2.405 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.062 0.567 2.132 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.508 0.553 0.813 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.293 0.791 1.655 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.591 0.622 -0.236 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.471 1.271 0.452 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 3.304 0.458 1.797 0.00 0.00 -0.486 OA BRANCH 28 29 ATOM 29 C LIG 1 4.635 0.091 1.396 0.00 0.00 +0.210 C ATOM 30 C LIG 1 5.277 1.211 0.576 0.00 0.00 +0.220 C ATOM 31 F LIG 1 4.708 1.241 -0.666 0.00 0.00 -0.240 F ATOM 32 C LIG 1 6.781 0.979 0.393 0.00 0.00 +0.125 C ATOM 33 N LIG 1 7.496 0.752 1.662 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 6.901 -0.368 2.407 0.00 0.00 +0.088 C ATOM 35 C LIG 1 5.425 -0.115 2.690 0.00 0.00 +0.063 C BRANCH 33 36 ATOM 36 C LIG 1 8.942 0.509 1.460 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 C LIG 1 9.713 1.664 0.794 0.00 0.00 +0.171 C BRANCH 37 38 ATOM 38 O LIG 1 9.599 1.630 -0.627 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 9.966 0.783 -0.931 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 10