REMARK Name = BDB011277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.697 -0.321 -0.437 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.654 0.221 0.331 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.464 0.210 -0.452 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.888 0.626 -0.350 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.341 0.292 -1.735 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.302 -0.205 -2.552 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -1.297 -0.482 -3.739 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.149 -0.260 -1.695 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.198 -0.608 -1.707 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.659 0.574 -2.191 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.382 -0.295 -3.038 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.901 -1.658 -3.462 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.663 0.086 -3.490 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.250 1.278 -3.074 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.559 2.105 -2.202 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.276 3.575 -1.666 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.280 1.761 -1.762 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.698 -0.120 0.695 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.687 -1.525 0.773 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.455 -2.195 1.727 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.250 -1.468 2.609 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.196 -2.291 3.786 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.284 -0.077 2.544 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.514 0.595 1.591 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.442 -1.509 0.936 0.00 0.00 +0.129 A ATOM 26 C LIG 1 3.080 -0.496 0.027 0.00 0.00 +0.040 A ATOM 27 C LIG 1 4.064 0.366 -0.485 0.00 0.00 +0.017 A ATOM 28 C LIG 1 5.402 0.250 -0.086 0.00 0.00 -0.038 A ATOM 29 C LIG 1 5.746 -0.746 0.834 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.777 -1.617 1.340 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 2.806 -3.491 2.103 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.434 -2.327 1.378 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.455 1.182 -0.631 0.00 0.00 +0.130 C BRANCH 33 34 ATOM 34 C LIG 1 6.983 2.137 0.420 0.00 0.00 +0.215 C ATOM 35 O LIG 1 8.019 1.950 1.050 0.00 0.00 -0.276 OA ATOM 36 N LIG 1 6.221 3.250 0.638 0.00 0.00 -0.329 N ATOM 37 H LIG 1 6.507 3.828 1.419 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 5.238 3.250 0.399 0.00 0.00 +0.145 HD ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.806 0.769 1.680 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.184 -0.113 2.760 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.323 2.216 1.790 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7