REMARK Name = BDB030345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.582 -1.429 -1.674 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -2.409 -0.588 -2.413 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -2.392 -0.654 -3.753 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -3.240 0.342 -1.786 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.966 1.153 -2.573 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.280 0.477 -0.387 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.389 -0.332 0.363 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.590 -1.299 -0.277 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.283 -0.175 1.845 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.192 0.321 2.501 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.114 -0.551 2.450 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.021 -0.302 3.426 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.231 -0.650 1.948 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.130 1.409 0.258 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.955 1.464 1.273 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.447 1.845 -0.016 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -5.942 2.965 0.676 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -5.169 3.565 1.597 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.215 3.481 0.446 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.027 2.874 -0.503 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.930 3.621 -0.869 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.569 1.762 -1.210 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.285 1.255 -0.967 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -0.649 -2.401 -2.361 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 2.788 -1.969 -0.851 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.537 -2.510 -1.121 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.019 -3.445 -0.309 0.00 0.00 -0.202 F ATOM 28 C LIG 1 0.793 -2.001 -2.182 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.376 -1.005 -2.973 0.00 0.00 +0.026 A ATOM 30 C LIG 1 2.643 -0.541 -2.640 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.351 -0.976 -1.571 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 3.454 -2.280 0.368 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.212 -3.215 0.695 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.064 -1.214 1.607 0.00 0.00 +0.111 S ATOM 35 O LIG 1 3.602 -1.771 2.822 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 1.657 -0.890 1.500 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 3.932 0.132 1.148 0.00 0.00 -0.172 NA ATOM 38 H LIG 1 3.647 0.397 0.201 0.00 0.00 +0.150 HD BRANCH 37 40 ATOM 39 C LIG 1 5.641 0.605 2.869 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.391 0.291 1.389 0.00 0.00 +0.033 C ATOM 41 C LIG 1 6.204 -0.925 0.942 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.838 1.509 0.558 0.00 0.00 +0.029 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9