REMARK Name = BDB051565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.110 -1.306 0.593 0.00 0.00 +0.043 C ATOM 2 C LIG 1 0.148 -1.629 -0.568 0.00 0.00 +0.116 C ATOM 3 N LIG 1 -1.227 -1.799 -0.090 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -2.259 -1.523 -0.975 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.509 -1.527 -0.416 0.00 0.00 -0.295 N ATOM 6 H LIG 1 -3.553 -1.369 0.573 0.00 0.00 +0.151 HD ATOM 7 O LIG 1 -2.067 -1.281 -2.162 0.00 0.00 -0.253 OA ATOM 8 C LIG 1 -1.403 -2.404 1.230 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -0.213 -3.277 1.606 0.00 0.00 +0.019 C ATOM 10 C LIG 1 1.105 -2.500 1.584 0.00 0.00 +0.010 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 2.552 -0.906 0.104 0.00 0.00 +0.095 C BRANCH 11 12 ATOM 12 C LIG 1 3.554 -0.789 1.270 0.00 0.00 -0.014 A ATOM 13 C LIG 1 3.250 -0.007 2.403 0.00 0.00 +0.026 A ATOM 14 C LIG 1 4.156 0.114 3.460 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.751 1.094 4.820 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 5.385 -0.532 3.412 0.00 0.00 +0.020 A ATOM 17 C LIG 1 5.715 -1.297 2.295 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.812 -1.417 1.233 0.00 0.00 +0.006 A ENDBRANCH 11 12 BRANCH 11 19 ATOM 19 O LIG 1 2.971 -1.903 -0.831 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 3.135 -2.725 -0.341 0.00 0.00 +0.211 HD ENDBRANCH 11 19 BRANCH 11 21 ATOM 21 C LIG 1 2.529 0.460 -0.640 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 3.799 0.780 -1.458 0.00 0.00 +0.022 C BRANCH 22 23 ATOM 23 C LIG 1 4.253 2.227 -1.278 0.00 0.00 +0.104 C BRANCH 23 25 ATOM 24 C LIG 1 6.389 2.498 -0.060 0.00 0.00 +0.213 C ATOM 25 N LIG 1 5.012 2.401 -0.055 0.00 0.00 -0.315 N ATOM 26 H LIG 1 4.529 2.346 0.832 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 7.065 2.472 -1.079 0.00 0.00 -0.276 OA BRANCH 24 29 ATOM 28 C LIG 1 8.454 2.964 1.298 0.00 0.00 +0.013 C ATOM 29 C LIG 1 6.972 2.639 1.331 0.00 0.00 +0.092 C ENDBRANCH 24 29 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 5 30 ATOM 30 C LIG 1 -4.734 -1.227 -1.159 0.00 0.00 +0.088 C BRANCH 30 31 ATOM 31 C LIG 1 -4.737 0.207 -1.742 0.00 0.00 +0.027 C BRANCH 31 32 ATOM 32 C LIG 1 -4.401 1.331 -0.736 0.00 0.00 -0.009 C ATOM 33 C LIG 1 -4.399 2.708 -1.440 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -5.693 3.476 -1.217 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.932 3.752 0.265 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.385 2.660 1.183 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.334 1.307 0.485 0.00 0.00 +0.003 C ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 C LIG 1 -5.053 -2.265 -2.276 0.00 0.00 +0.103 C BRANCH 38 39 ATOM 39 N LIG 1 -5.513 -3.590 -1.810 0.00 0.00 -0.317 NA ATOM 40 H LIG 1 -5.838 -4.105 -2.628 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -4.447 -4.366 -1.192 0.00 0.00 +0.101 C ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 5 30 TORSDOF 13