REMARK Name = BDB047241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.752 0.148 0.875 0.00 0.00 -0.295 N ATOM 2 C LIG 1 2.113 1.476 0.632 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.017 2.279 0.948 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.111 3.679 0.736 0.00 0.00 +0.056 A ATOM 5 C LIG 1 2.294 4.247 0.257 0.00 0.00 +0.131 A ATOM 6 C LIG 1 3.391 3.428 0.011 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.004 1.434 1.489 0.00 0.00 -0.014 A ATOM 8 C LIG 1 3.327 2.045 0.204 0.00 0.00 +0.030 A ATOM 9 C LIG 1 0.558 0.163 1.604 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -0.003 -1.050 2.270 0.00 0.00 +0.064 C ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.968 -2.382 -2.625 0.00 0.00 +0.124 A ATOM 12 C LIG 1 4.620 -3.108 -1.484 0.00 0.00 +0.095 A ATOM 13 C LIG 1 3.771 -2.471 -0.577 0.00 0.00 +0.173 A ATOM 14 C LIG 1 3.280 -1.182 -0.717 0.00 0.00 +0.066 A ATOM 15 C LIG 1 2.491 -1.007 0.451 0.00 0.00 +0.188 A ATOM 16 N LIG 1 2.452 -2.117 1.198 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 3.610 -0.480 -1.891 0.00 0.00 +0.019 A ATOM 18 O LIG 1 3.286 -3.022 0.567 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 4.463 -1.091 -2.824 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 6.319 -4.138 -3.494 0.00 0.00 +0.277 C ATOM 21 O LIG 1 5.785 -2.826 -3.631 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 O LIG 1 2.516 5.573 0.014 0.00 0.00 -0.406 OA BRANCH 22 23 ATOM 23 C LIG 1 1.438 6.472 0.210 0.00 0.00 +0.575 C ATOM 24 F LIG 1 1.036 6.479 1.499 0.00 0.00 -0.133 F ATOM 25 F LIG 1 0.394 6.168 -0.589 0.00 0.00 -0.133 F ATOM 26 F LIG 1 1.855 7.720 -0.103 0.00 0.00 -0.133 F ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 7 27 ATOM 27 C LIG 1 -1.359 1.893 1.957 0.00 0.00 +0.074 C BRANCH 27 28 ATOM 28 C LIG 1 -2.402 1.273 1.050 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.675 1.721 -0.251 0.00 0.00 +0.045 A ATOM 30 CL LIG 1 -1.888 3.088 -0.952 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 -3.643 1.083 -1.035 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -4.374 0.003 -0.533 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -4.153 -0.433 0.768 0.00 0.00 +0.122 A ATOM 34 C LIG 1 -3.174 0.200 1.542 0.00 0.00 +0.051 A BRANCH 33 35 ATOM 35 O LIG 1 -4.795 -1.460 1.399 0.00 0.00 -0.478 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.986 -1.982 0.816 0.00 0.00 +0.278 C ATOM 37 C LIG 1 -6.745 -2.669 1.950 0.00 0.00 +0.064 C BRANCH 36 38 ATOM 38 C LIG 1 -5.747 -3.006 -0.304 0.00 0.00 +0.346 C ATOM 39 O LIG 1 -4.663 -3.480 -0.612 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 -6.879 -3.340 -0.977 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 -7.692 -2.900 -0.664 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 10