REMARK Name = BDB012488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.888 -2.214 3.427 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.519 -1.975 2.275 0.00 0.00 +0.250 C ATOM 3 C LIG 1 1.348 -2.474 1.136 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.462 -1.746 -0.052 0.00 0.00 +0.018 A ATOM 5 C LIG 1 2.373 -2.100 -1.063 0.00 0.00 -0.025 A ATOM 6 C LIG 1 3.165 -3.237 -0.871 0.00 0.00 +0.005 A ATOM 7 C LIG 1 3.053 -3.985 0.307 0.00 0.00 +0.001 A ATOM 8 C LIG 1 2.475 -1.257 -2.325 0.00 0.00 +0.182 C ATOM 9 N LIG 1 2.809 0.146 -2.050 0.00 0.00 -0.225 N ATOM 10 N LIG 1 1.838 0.869 -1.395 0.00 0.00 -0.168 NA ATOM 11 C LIG 1 2.143 2.016 -0.878 0.00 0.00 +0.092 A ATOM 12 C LIG 1 3.434 2.690 -1.112 0.00 0.00 +0.035 A ATOM 13 C LIG 1 4.359 1.992 -1.778 0.00 0.00 +0.074 A ATOM 14 C LIG 1 1.141 2.649 0.034 0.00 0.00 +0.003 A ATOM 15 C LIG 1 1.518 3.523 1.058 0.00 0.00 +0.013 A ATOM 16 C LIG 1 0.565 3.974 1.974 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -0.760 3.556 1.874 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -1.170 2.672 0.872 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.578 2.131 0.781 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -2.806 0.852 1.603 0.00 0.00 +0.130 C ATOM 21 N LIG 1 -2.518 -0.373 0.873 0.00 0.00 -0.311 N ATOM 22 C LIG 1 -1.462 -1.244 1.057 0.00 0.00 +0.203 A ATOM 23 N LIG 1 -1.477 -2.185 0.140 0.00 0.00 -0.214 NA ATOM 24 C LIG 1 -2.595 -1.970 -0.617 0.00 0.00 +0.091 A ATOM 25 C LIG 1 -3.088 -2.703 -1.706 0.00 0.00 +0.030 A ATOM 26 C LIG 1 -4.277 -2.287 -2.315 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.961 -1.164 -1.848 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -4.481 -0.419 -0.765 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.287 -0.850 -0.172 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -0.202 2.230 -0.047 0.00 0.00 +0.017 A ATOM 31 C LIG 1 4.102 0.607 -2.235 0.00 0.00 +0.268 A ATOM 32 O LIG 1 5.018 -0.028 -2.749 0.00 0.00 -0.266 OA ATOM 33 C LIG 1 2.159 -3.599 1.312 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -0.555 -1.128 2.087 0.00 0.00 -0.252 N ATOM 35 H LIG 1 -0.854 -0.666 2.933 0.00 0.00 +0.158 HD ENDROOT BRANCH 17 36 ATOM 36 O LIG 1 -1.619 4.038 2.820 0.00 0.00 -0.506 OA ATOM 37 H LIG 1 -2.453 4.275 2.382 0.00 0.00 +0.292 HD ENDBRANCH 17 36 TORSDOF 1