REMARK Name = BDB062772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.197 -0.722 2.123 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.890 -0.314 2.743 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.750 -1.125 0.886 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.151 -1.146 0.752 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -2.694 -1.574 -0.444 0.00 0.00 +0.072 A ATOM 6 N LIG 1 -4.032 -1.686 -0.853 0.00 0.00 -0.292 N ATOM 7 C LIG 1 -4.063 -2.181 -2.178 0.00 0.00 +0.330 A ATOM 8 N LIG 1 -2.720 -2.373 -2.559 0.00 0.00 -0.295 N ATOM 9 C LIG 1 -2.273 -2.863 -3.830 0.00 0.00 +0.154 C ATOM 10 O LIG 1 -5.058 -2.406 -2.851 0.00 0.00 -0.246 OA ATOM 11 C LIG 1 -1.887 -2.001 -1.497 0.00 0.00 +0.070 A ATOM 12 C LIG 1 -0.515 -2.026 -1.396 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.045 -1.594 -0.186 0.00 0.00 +0.025 A BRANCH 6 14 ATOM 14 C LIG 1 -5.202 -1.354 -0.081 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -5.890 -0.050 -0.510 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -5.350 1.255 0.111 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -5.523 1.290 1.631 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -6.080 2.450 -0.516 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -3.962 1.386 -0.179 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -3.676 2.284 0.059 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 3 BRANCH 1 23 ATOM 21 C LIG 1 3.167 0.590 1.699 0.00 0.00 +0.220 A ATOM 22 N LIG 1 1.946 0.106 1.414 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 1.085 -0.185 2.413 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.448 0.003 3.738 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 0.403 -0.328 5.063 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 2.711 0.496 3.953 0.00 0.00 +0.137 A ATOM 27 N LIG 1 3.574 0.793 2.962 0.00 0.00 -0.221 NA BRANCH 21 31 ATOM 28 C LIG 1 7.786 1.447 0.244 0.00 0.00 +0.009 C ATOM 29 C LIG 1 6.302 1.506 -0.114 0.00 0.00 +0.006 C ATOM 30 C LIG 1 5.446 0.923 1.023 0.00 0.00 +0.111 C ATOM 31 N LIG 1 4.029 0.927 0.647 0.00 0.00 -0.297 N ATOM 32 C LIG 1 3.695 0.260 -0.618 0.00 0.00 +0.139 C ATOM 33 C LIG 1 4.546 0.808 -1.774 0.00 0.00 +0.132 C ATOM 34 C LIG 1 6.033 0.769 -1.428 0.00 0.00 +0.037 C BRANCH 33 35 ATOM 35 O LIG 1 4.323 0.034 -2.953 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 4.812 0.463 -3.676 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 21 31 ENDBRANCH 1 23 TORSDOF 8