REMARK Name = BDB040798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 -0.068 1.701 0.00 0.00 +0.401 C ATOM 2 N LIG 1 -0.101 0.611 1.931 0.00 0.00 -0.275 N ATOM 3 H LIG 1 -0.093 1.581 1.643 0.00 0.00 +0.152 HD ATOM 4 O LIG 1 1.238 -1.256 1.920 0.00 0.00 -0.226 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.312 -0.048 2.451 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -2.528 0.873 2.651 0.00 0.00 +0.129 C ATOM 7 N LIG 1 -3.321 -0.147 2.025 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -2.180 -0.750 1.389 0.00 0.00 +0.129 C BRANCH 7 9 ATOM 9 C LIG 1 -4.621 -0.008 1.497 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -5.499 0.957 2.003 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -6.787 1.090 1.484 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -7.593 2.027 2.006 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -7.250 0.272 0.454 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -6.374 -0.699 -0.033 0.00 0.00 +0.132 A ATOM 15 F LIG 1 -6.773 -1.522 -1.015 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.083 -0.846 0.477 0.00 0.00 +0.062 A BRANCH 13 17 ATOM 17 C LIG 1 -8.647 0.442 -0.102 0.00 0.00 +0.111 C ATOM 18 C LIG 1 -8.646 0.723 -1.603 0.00 0.00 +0.227 C ATOM 19 O LIG 1 -7.780 1.391 -2.168 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -9.730 0.259 -2.313 0.00 0.00 -0.256 N ATOM 21 H LIG 1 -9.734 0.482 -3.298 0.00 0.00 +0.157 HD ATOM 22 C LIG 1 -10.885 -0.293 -1.820 0.00 0.00 +0.219 C ATOM 23 O LIG 1 -11.852 -0.498 -2.548 0.00 0.00 -0.275 OA ATOM 24 C LIG 1 -10.926 -0.550 -0.333 0.00 0.00 +0.097 C ATOM 25 C LIG 1 -9.527 -0.769 0.223 0.00 0.00 +0.027 C ENDBRANCH 13 17 ENDBRANCH 7 9 ENDBRANCH 2 5 BRANCH 1 26 ATOM 26 O LIG 1 1.975 0.779 1.171 0.00 0.00 -0.444 OA BRANCH 26 31 ATOM 27 N LIG 1 6.851 0.073 -1.205 0.00 0.00 -0.258 N ATOM 28 C LIG 1 5.841 -0.737 -0.650 0.00 0.00 +0.309 C ATOM 29 N LIG 1 4.564 -0.180 -0.683 0.00 0.00 -0.278 N ATOM 30 C LIG 1 3.370 -0.883 -0.179 0.00 0.00 +0.155 C ATOM 31 C LIG 1 3.270 0.183 0.921 0.00 0.00 +0.213 C ATOM 32 C LIG 1 4.221 1.038 0.073 0.00 0.00 +0.155 C ATOM 33 O LIG 1 6.025 -1.838 -0.133 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 6.512 1.205 -2.067 0.00 0.00 +0.140 C BRANCH 27 37 ATOM 35 C LIG 1 9.064 2.033 -0.632 0.00 0.00 +0.046 C ATOM 36 C LIG 1 9.284 0.587 -0.991 0.00 0.00 -0.028 A ATOM 37 C LIG 1 8.229 -0.336 -1.193 0.00 0.00 +0.040 A ATOM 38 C LIG 1 8.557 -1.685 -1.423 0.00 0.00 +0.025 A ATOM 39 C LIG 1 9.887 -2.115 -1.490 0.00 0.00 +0.022 A ATOM 40 C LIG 1 10.914 -1.197 -1.332 0.00 0.00 +0.041 A ATOM 41 CL LIG 1 12.553 -1.713 -1.433 0.00 0.00 -0.084 Cl ATOM 42 C LIG 1 10.620 0.143 -1.086 0.00 0.00 +0.025 A ENDBRANCH 27 37 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 6