REMARK Name = BDB053590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.001 0.828 0.670 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.065 1.110 -0.457 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.460 0.548 -0.130 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.490 0.982 -1.079 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.840 1.152 -0.772 0.00 0.00 +0.219 C ATOM 6 O LIG 1 4.601 1.698 -1.572 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 2.054 1.327 -2.431 0.00 0.00 +0.108 C ATOM 8 C LIG 1 0.820 0.538 -2.840 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.360 0.799 -1.904 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.330 0.674 0.601 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.845 0.911 0.824 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.474 -0.472 0.932 0.00 0.00 +0.132 C ATOM 13 C LIG 1 5.359 -1.316 1.557 0.00 0.00 +0.080 C ATOM 14 C LIG 1 4.116 -0.836 0.813 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 5.577 -2.752 1.378 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 4.777 -3.266 1.750 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 6.383 -3.045 1.932 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 6.793 -0.972 -0.365 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.591 -1.930 -0.323 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.758 -0.472 1.496 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -1.035 -1.810 1.079 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -0.743 -2.880 1.980 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -1.052 -4.544 1.573 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -0.191 -2.663 3.242 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.089 -1.374 3.649 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -0.189 -0.310 2.793 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -1.596 -2.170 -0.236 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -0.752 -2.547 -1.295 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -1.273 -2.977 -2.525 0.00 0.00 -0.050 A ATOM 30 C LIG 1 -0.355 -3.333 -3.657 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -2.659 -3.028 -2.696 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -3.511 -2.697 -1.643 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.983 -2.288 -0.418 0.00 0.00 +0.008 A ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 34 ATOM 34 O LIG 1 -0.797 1.942 1.590 0.00 0.00 -0.384 OA ATOM 35 H LIG 1 -1.143 2.752 1.176 0.00 0.00 +0.211 HD ENDBRANCH 1 34 BRANCH 1 36 ATOM 36 C LIG 1 -2.463 1.019 0.179 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 -3.515 1.007 1.302 0.00 0.00 +0.022 C BRANCH 37 38 ATOM 38 C LIG 1 -4.943 1.112 0.763 0.00 0.00 +0.107 C BRANCH 38 40 ATOM 39 C LIG 1 -5.405 3.532 0.639 0.00 0.00 +0.400 C ATOM 40 N LIG 1 -5.185 2.333 0.034 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -5.206 2.335 -0.977 0.00 0.00 +0.152 HD ATOM 42 O LIG 1 -5.415 3.728 1.844 0.00 0.00 -0.226 OA BRANCH 39 44 ATOM 43 C LIG 1 -5.856 5.779 0.208 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -5.604 4.474 -0.314 0.00 0.00 -0.454 OA ENDBRANCH 39 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 12