REMARK Name = BDB020775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.582 0.671 1.152 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.212 -0.483 0.688 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.474 0.196 0.208 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.420 1.560 0.441 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.444 2.431 0.099 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.590 1.911 -0.530 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -3.644 0.516 -0.773 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.589 -0.327 -0.409 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.681 -1.636 -0.673 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.149 1.852 1.097 0.00 0.00 +0.250 C ATOM 11 O LIG 1 0.152 2.943 1.541 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.568 -1.507 1.782 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.770 -1.119 3.123 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.105 -2.057 4.105 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.271 -3.395 3.760 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.683 -4.547 4.968 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.124 -3.799 2.436 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.785 -2.860 1.457 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -4.750 2.816 -0.939 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -5.088 2.667 -2.429 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 -4.387 4.193 -0.747 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 -5.237 4.679 -0.771 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 -5.992 2.547 -0.052 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 O LIG 1 -7.005 3.521 -0.335 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 -7.741 3.345 0.278 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 6 19 BRANCH 1 26 ATOM 26 C LIG 1 1.775 0.575 1.986 0.00 0.00 +0.146 C BRANCH 26 30 ATOM 27 C LIG 1 5.536 1.550 0.070 0.00 0.00 +0.025 A ATOM 28 C LIG 1 5.453 0.487 0.969 0.00 0.00 +0.017 A ATOM 29 C LIG 1 4.233 0.185 1.583 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.078 0.935 1.302 0.00 0.00 -0.030 A ATOM 31 C LIG 1 3.188 2.025 0.425 0.00 0.00 +0.006 A ATOM 32 C LIG 1 4.404 2.321 -0.198 0.00 0.00 +0.017 A BRANCH 27 34 ATOM 33 C LIG 1 7.828 2.105 -1.102 0.00 0.00 +0.009 C ATOM 34 C LIG 1 6.783 1.850 -0.567 0.00 0.00 -0.070 C ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 O LIG 1 0.332 -1.045 -0.508 0.00 0.00 -0.347 OA BRANCH 35 36 ATOM 36 C LIG 1 1.655 -1.547 -0.464 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 C LIG 1 1.893 -2.425 -1.681 0.00 0.00 +0.017 C ATOM 38 C LIG 1 2.941 -3.520 -1.545 0.00 0.00 +0.012 C ATOM 39 C LIG 1 1.486 -3.885 -1.619 0.00 0.00 +0.012 C BRANCH 37 40 ATOM 40 C LIG 1 1.730 -1.675 -2.992 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 2.067 -2.482 -4.117 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 3.033 -2.590 -4.100 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13