REMARK Name = BDB036087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.115 -1.291 2.167 0.00 0.00 +0.186 A ATOM 2 C LIG 1 -1.736 -1.130 2.273 0.00 0.00 +0.167 A ATOM 3 N LIG 1 -1.051 -1.643 3.321 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 -1.755 -2.303 4.253 0.00 0.00 +0.223 A ATOM 5 N LIG 1 -3.078 -2.499 4.251 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -3.736 -1.964 3.204 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.993 -0.407 1.316 0.00 0.00 -0.311 N ATOM 8 C LIG 1 0.436 -0.456 1.190 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.255 0.179 -0.215 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.349 1.709 -0.242 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.817 2.136 -0.120 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.763 1.367 -0.952 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 2.077 0.532 -1.939 0.00 0.00 +0.085 C ATOM 14 C LIG 1 1.085 -0.466 -1.333 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.189 -0.370 -0.102 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.755 0.659 -0.127 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.932 0.018 -0.903 0.00 0.00 +0.003 C ATOM 18 C LIG 1 5.851 -0.725 0.091 0.00 0.00 +0.007 C ATOM 19 C LIG 1 7.239 -0.960 -0.495 0.00 0.00 +0.026 C ATOM 20 C LIG 1 7.968 0.373 -0.797 0.00 0.00 +0.035 C ATOM 21 N LIG 1 8.871 0.188 -1.912 0.00 0.00 -0.310 N ATOM 22 H LIG 1 8.588 0.024 -2.871 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 10.144 -0.168 -1.515 0.00 0.00 +0.214 C ATOM 24 O LIG 1 11.027 -0.558 -2.257 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 10.225 -0.034 -0.017 0.00 0.00 +0.098 C ATOM 26 C LIG 1 8.955 0.748 0.320 0.00 0.00 +0.035 C ATOM 27 C LIG 1 6.981 1.525 -1.064 0.00 0.00 +0.026 C ATOM 28 C LIG 1 5.714 1.034 -1.762 0.00 0.00 +0.007 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.814 -0.728 1.130 0.00 0.00 -0.450 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.088 -1.110 0.475 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.751 -1.525 0.513 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -4.369 -2.705 -0.136 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -5.336 -3.488 -0.768 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -6.671 -3.092 -0.746 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -7.594 -3.860 -1.338 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -7.062 -1.917 -0.117 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.527 1.338 0.668 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -6.516 0.064 1.240 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -6.854 -0.170 2.401 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -6.266 1.709 -0.743 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -4.814 1.508 -1.167 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -7.243 1.085 -1.737 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -8.429 2.716 1.452 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.939 2.432 1.554 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 8