REMARK Name = BDB061370 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.002 -0.603 0.693 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -0.998 -1.437 1.001 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 0.251 -0.977 0.924 0.00 0.00 +0.219 A ATOM 4 N LIG 1 0.570 0.271 0.576 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -0.428 1.115 0.273 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -1.740 0.709 0.341 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -4.117 -3.429 -0.850 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -3.897 -2.083 -1.429 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -4.128 -0.899 -0.455 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -3.335 -1.047 0.786 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -3.505 -2.381 1.406 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -3.304 -3.534 0.390 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -6.346 -3.901 -1.862 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -5.530 -3.733 -0.584 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 1.247 -1.895 1.234 0.00 0.00 -0.309 N ATOM 16 H LIG 1 0.770 -2.643 1.728 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 2.408 -1.342 1.914 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.371 -0.587 0.981 0.00 0.00 +0.130 C ATOM 19 N LIG 1 4.695 -0.802 1.555 0.00 0.00 -0.296 N ATOM 20 C LIG 1 5.856 -0.121 1.257 0.00 0.00 +0.252 C ATOM 21 O LIG 1 6.920 -0.292 1.842 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 4.653 -1.796 2.608 0.00 0.00 +0.110 C ATOM 23 C LIG 1 3.301 -2.472 2.440 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 5.807 0.871 0.182 0.00 0.00 +0.107 A ATOM 25 C LIG 1 5.803 2.226 0.491 0.00 0.00 +0.140 A ATOM 26 F LIG 1 5.800 2.640 1.766 0.00 0.00 -0.205 F ATOM 27 C LIG 1 5.774 3.182 -0.521 0.00 0.00 +0.059 A ATOM 28 C LIG 1 5.758 2.766 -1.852 0.00 0.00 +0.046 A ATOM 29 CL LIG 1 5.723 3.939 -3.110 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 5.769 1.410 -2.173 0.00 0.00 +0.059 A ATOM 31 C LIG 1 5.797 0.467 -1.149 0.00 0.00 +0.140 A ATOM 32 F LIG 1 5.806 -0.834 -1.471 0.00 0.00 -0.205 F ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 33 ATOM 33 N LIG 1 -0.018 2.399 -0.076 0.00 0.00 -0.283 N ATOM 34 H LIG 1 0.980 2.477 0.087 0.00 0.00 +0.155 HD BRANCH 33 35 ATOM 35 C LIG 1 -0.581 3.478 -0.648 0.00 0.00 +0.146 A ATOM 36 N LIG 1 0.066 4.644 -0.715 0.00 0.00 -0.158 NA ATOM 37 N LIG 1 -0.778 5.468 -1.350 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -0.489 6.429 -1.498 0.00 0.00 +0.189 HD ATOM 39 C LIG 1 -1.940 4.866 -1.737 0.00 0.00 +0.035 A ATOM 40 C LIG 1 -2.998 5.583 -2.479 0.00 0.00 +0.065 C ATOM 41 C LIG 1 -1.833 3.563 -1.300 0.00 0.00 +0.068 A ENDBRANCH 33 35 ENDBRANCH 5 33 TORSDOF 7