REMARK Name = BDB040817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.988 0.665 -1.783 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.303 0.379 -2.108 0.00 0.00 -0.275 N ATOM 3 H LIG 1 -0.556 -0.597 -2.033 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 1.451 1.790 -1.675 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.332 1.431 -2.260 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -1.946 1.927 -0.935 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -2.999 0.967 -1.147 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.751 0.910 -2.563 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -4.250 0.925 -0.502 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.349 0.300 -1.099 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -6.583 0.251 -0.448 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -7.593 -0.382 -1.060 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.774 0.817 0.812 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -5.663 1.417 1.408 0.00 0.00 +0.132 A ATOM 15 F LIG 1 -5.776 1.947 2.635 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -4.423 1.474 0.772 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 -8.095 0.781 1.551 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -9.307 0.963 0.647 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -9.545 2.022 0.069 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -10.122 -0.128 0.465 0.00 0.00 -0.256 N ATOM 21 H LIG 1 -10.903 0.011 -0.162 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -9.876 -1.430 0.819 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -10.601 -2.340 0.426 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -8.642 -1.685 1.648 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -8.249 -0.453 2.446 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 1.666 -0.491 -1.584 0.00 0.00 -0.444 OA BRANCH 26 29 ATOM 27 C LIG 1 4.900 -0.271 -0.781 0.00 0.00 +0.058 C ATOM 28 C LIG 1 3.997 -1.530 -0.959 0.00 0.00 +0.064 C ATOM 29 C LIG 1 3.029 -0.346 -1.259 0.00 0.00 +0.118 C ATOM 30 C LIG 1 4.176 0.235 -2.104 0.00 0.00 +0.064 C ATOM 31 C LIG 1 3.678 0.369 -0.043 0.00 0.00 +0.064 C BRANCH 27 34 ATOM 32 C LIG 1 6.188 -1.633 1.435 0.00 0.00 +0.138 C ATOM 33 N LIG 1 6.971 -0.771 0.555 0.00 0.00 -0.274 N ATOM 34 C LIG 1 6.373 -0.123 -0.550 0.00 0.00 +0.226 C ATOM 35 O LIG 1 7.018 0.537 -1.379 0.00 0.00 -0.275 OA BRANCH 33 36 ATOM 36 C LIG 1 8.393 -0.705 0.794 0.00 0.00 +0.036 A ATOM 37 C LIG 1 9.059 -1.750 1.464 0.00 0.00 +0.026 A ATOM 38 C LIG 1 10.435 -1.694 1.714 0.00 0.00 +0.040 A ATOM 39 C LIG 1 11.163 -0.589 1.302 0.00 0.00 +0.124 A ATOM 40 F LIG 1 12.479 -0.534 1.543 0.00 0.00 -0.205 F ATOM 41 C LIG 1 10.539 0.460 0.647 0.00 0.00 +0.040 A ATOM 42 C LIG 1 9.162 0.401 0.397 0.00 0.00 +0.026 A ENDBRANCH 33 36 ENDBRANCH 27 34 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7