REMARK Name = BDB053396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.315 -2.200 -1.336 0.00 0.00 -0.294 N ATOM 2 C LIG 1 -1.091 -2.570 -0.237 0.00 0.00 +0.221 C ATOM 3 O LIG 1 -0.621 -3.186 0.724 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.591 -2.268 -0.277 0.00 0.00 +0.096 C ATOM 5 C LIG 1 -3.058 -1.635 1.056 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -4.594 -1.689 1.196 0.00 0.00 +0.024 C ATOM 7 C LIG 1 -5.142 -3.080 0.902 0.00 0.00 +0.081 C ATOM 8 N LIG 1 -4.746 -3.513 -0.437 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -5.153 -4.431 -0.623 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.287 -3.615 -0.528 0.00 0.00 +0.094 C BRANCH 5 11 ATOM 11 C LIG 1 -2.536 -0.210 1.228 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.653 0.115 2.189 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -1.157 1.513 2.342 0.00 0.00 +0.251 A ATOM 14 O LIG 1 -0.320 1.768 3.205 0.00 0.00 -0.268 OA ATOM 15 N LIG 1 -1.695 2.449 1.460 0.00 0.00 -0.318 N ATOM 16 C LIG 1 -1.329 3.847 1.593 0.00 0.00 +0.152 C ATOM 17 C LIG 1 -2.601 2.096 0.479 0.00 0.00 +0.089 A ATOM 18 C LIG 1 -3.009 0.830 0.333 0.00 0.00 +0.022 A ENDBRANCH 5 11 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 -0.761 -1.273 -2.351 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -1.698 -1.714 -3.449 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -0.298 -1.312 -3.787 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 1.104 -2.579 -1.332 0.00 0.00 +0.145 C BRANCH 22 30 ATOM 23 N LIG 1 2.775 0.266 0.329 0.00 0.00 -0.346 N ATOM 24 C LIG 1 3.815 -0.115 -0.493 0.00 0.00 +0.051 A ATOM 25 C LIG 1 3.374 -1.218 -1.248 0.00 0.00 +0.023 A ATOM 26 C LIG 1 4.323 -1.792 -2.132 0.00 0.00 +0.050 A ATOM 27 C LIG 1 5.616 -1.278 -2.267 0.00 0.00 +0.021 A ATOM 28 C LIG 1 6.004 -0.180 -1.514 0.00 0.00 +0.003 A ATOM 29 CL LIG 1 3.871 -3.169 -3.039 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 2.002 -1.471 -0.858 0.00 0.00 -0.004 A ATOM 31 C LIG 1 5.115 0.413 -0.615 0.00 0.00 +0.026 A ATOM 32 C LIG 1 1.690 -0.532 0.112 0.00 0.00 +0.092 A BRANCH 23 33 ATOM 33 C LIG 1 2.845 1.289 1.362 0.00 0.00 +0.124 C BRANCH 33 34 ATOM 34 C LIG 1 2.693 2.699 0.805 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 2.917 3.741 1.897 0.00 0.00 +0.161 C BRANCH 35 37 ATOM 36 C LIG 1 1.885 5.676 0.972 0.00 0.00 +0.193 C ATOM 37 O LIG 1 3.100 5.042 1.337 0.00 0.00 -0.383 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 22 30 ENDBRANCH 1 22 TORSDOF 9