REMARK Name = BDB053599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.077 -1.520 0.409 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.506 -1.421 0.478 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.094 -0.002 0.570 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.553 -0.045 0.439 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.123 0.313 -0.781 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.415 0.595 -1.750 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 3.220 -0.798 1.499 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.674 -2.222 1.561 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.141 -2.248 1.637 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.652 0.312 -0.881 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.306 1.305 0.103 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.335 2.075 -0.722 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.692 2.155 -2.113 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.161 0.733 -2.280 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 4.603 3.134 -2.137 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 4.982 4.032 -1.831 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 4.259 3.252 -3.088 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.621 3.359 -0.186 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.765 3.252 0.769 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.721 -1.260 -0.980 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -3.086 -1.550 -1.296 0.00 0.00 -0.012 A ATOM 22 C LIG 1 -3.589 -1.225 -2.581 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.790 -0.655 -3.564 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -1.458 -0.410 -3.288 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -0.937 -0.716 -2.027 0.00 0.00 +0.007 A BRANCH 21 26 ATOM 26 C LIG 1 -4.050 -2.221 -0.402 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -5.051 -1.495 0.264 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -5.986 -2.150 1.066 0.00 0.00 +0.042 A ATOM 29 CL LIG 1 -7.190 -1.239 1.891 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -5.955 -3.536 1.204 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -4.989 -4.275 0.525 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -4.052 -3.621 -0.280 0.00 0.00 +0.008 A ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 O LIG 1 -1.294 -2.943 0.608 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -2.018 -3.055 1.246 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -1.785 -0.779 1.592 0.00 0.00 +0.040 C BRANCH 35 36 ATOM 36 C LIG 1 -1.854 0.754 1.695 0.00 0.00 +0.005 C BRANCH 36 37 ATOM 37 C LIG 1 -2.349 1.514 0.465 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -2.530 3.006 0.741 0.00 0.00 +0.159 C BRANCH 38 40 ATOM 39 C LIG 1 -3.777 4.561 1.995 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -3.554 3.185 1.718 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12