REMARK Name = BDB062230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.454 0.206 0.857 0.00 0.00 -0.269 N ATOM 2 H LIG 1 2.006 1.063 1.142 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 1.757 -0.938 1.180 0.00 0.00 +0.307 C ATOM 4 N LIG 1 0.377 -0.735 1.302 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -0.409 -1.905 1.709 0.00 0.00 +0.128 C ATOM 6 C LIG 1 -1.784 -1.524 2.264 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -2.506 -0.596 1.390 0.00 0.00 -0.294 N ATOM 8 C LIG 1 -3.892 -0.713 1.320 0.00 0.00 +0.249 C ATOM 9 O LIG 1 -4.512 -1.693 1.731 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.731 0.568 0.947 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -0.345 0.181 0.409 0.00 0.00 +0.128 C ATOM 12 O LIG 1 2.269 -2.035 1.384 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -4.686 0.343 0.674 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -4.755 1.625 1.209 0.00 0.00 +0.135 A ATOM 15 F LIG 1 -4.056 1.953 2.305 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.546 2.596 0.604 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -6.296 2.273 -0.529 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.276 0.971 -1.055 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -5.453 0.009 -0.450 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 -7.100 0.609 -2.271 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 -8.562 1.024 -2.159 0.00 0.00 +0.074 A ATOM 22 C LIG 1 -9.502 0.229 -1.327 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -10.821 0.674 -1.258 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -11.770 -0.016 -0.493 0.00 0.00 +0.014 A ATOM 25 C LIG 1 -11.394 -1.160 0.209 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.076 -1.611 0.145 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -11.211 1.883 -2.001 0.00 0.00 +0.272 A ATOM 28 O LIG 1 -12.360 2.310 -1.972 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 -10.217 2.496 -2.723 0.00 0.00 -0.242 N ATOM 30 H LIG 1 -10.471 3.330 -3.244 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 -9.130 -0.922 -0.621 0.00 0.00 +0.010 A ATOM 32 N LIG 1 -8.922 2.093 -2.808 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 8 13 BRANCH 1 36 ATOM 33 C LIG 1 6.517 0.651 -0.203 0.00 0.00 +0.037 A ATOM 34 C LIG 1 5.728 1.756 0.134 0.00 0.00 +0.015 A ATOM 35 C LIG 1 4.386 1.581 0.487 0.00 0.00 +0.024 A ATOM 36 C LIG 1 3.814 0.303 0.506 0.00 0.00 +0.035 A ATOM 37 C LIG 1 4.598 -0.794 0.140 0.00 0.00 +0.024 A ATOM 38 C LIG 1 5.942 -0.625 -0.214 0.00 0.00 +0.015 A BRANCH 33 41 ATOM 39 N LIG 1 8.805 -0.138 -0.235 0.00 0.00 -0.279 N ATOM 40 H LIG 1 8.451 -0.911 0.319 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 7.943 0.882 -0.576 0.00 0.00 +0.248 C ATOM 42 O LIG 1 8.236 1.943 -1.115 0.00 0.00 -0.270 OA BRANCH 39 44 ATOM 43 C LIG 1 10.860 -1.360 0.040 0.00 0.00 +0.141 A ATOM 44 C LIG 1 10.194 -0.228 -0.480 0.00 0.00 +0.076 A ATOM 45 C LIG 1 10.915 0.724 -1.203 0.00 0.00 +0.027 A ATOM 46 C LIG 1 12.287 0.561 -1.407 0.00 0.00 +0.002 A ATOM 47 C LIG 1 12.944 -0.553 -0.891 0.00 0.00 +0.004 A ATOM 48 C LIG 1 12.234 -1.514 -0.169 0.00 0.00 +0.047 A BRANCH 43 50 ATOM 49 C LIG 1 10.703 -3.386 1.292 0.00 0.00 +0.277 C ATOM 50 O LIG 1 10.064 -2.245 0.732 0.00 0.00 -0.493 OA ENDBRANCH 43 50 ENDBRANCH 39 44 ENDBRANCH 33 41 ENDBRANCH 1 36 TORSDOF 7