REMARK Name = BDB037814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.073 -1.780 -0.182 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -2.018 -0.821 0.215 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.677 0.410 0.749 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.884 1.134 0.923 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.921 0.370 0.549 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.262 0.805 1.028 0.00 0.00 +0.057 C ATOM 7 C LIG 1 0.508 -0.505 1.321 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -3.396 -0.828 0.187 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.273 -1.532 0.183 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.224 -2.129 -0.336 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.025 2.517 1.436 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -4.210 3.215 1.212 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.359 4.584 1.635 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.752 5.039 1.310 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.476 3.873 0.692 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.286 4.991 2.740 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -5.389 2.798 0.416 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.092 3.055 2.037 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -5.083 2.745 -1.030 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.855 2.712 -2.169 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -4.378 -1.891 -0.002 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.105 -3.183 0.782 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.743 -4.382 0.094 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.000 -4.001 -0.450 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.886 -3.140 -1.583 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.757 -2.119 -1.464 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 1.949 -0.307 1.508 0.00 0.00 -0.303 N ATOM 28 H LIG 1 2.465 -0.153 0.650 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 2.624 -0.942 2.526 0.00 0.00 +0.218 C ATOM 30 O LIG 1 2.051 -1.532 3.439 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 4.141 -0.891 2.442 0.00 0.00 +0.090 C ATOM 32 C LIG 1 4.667 -1.764 1.304 0.00 0.00 +0.097 C ATOM 33 N LIG 1 5.762 -0.977 0.726 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 5.314 0.415 0.782 0.00 0.00 +0.085 C ATOM 35 C LIG 1 4.704 0.506 2.173 0.00 0.00 +0.029 C BRANCH 33 36 ATOM 36 C LIG 1 6.100 -1.426 -0.629 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 C LIG 1 7.309 -0.722 -1.206 0.00 0.00 -0.033 A ATOM 38 C LIG 1 8.551 -0.791 -0.556 0.00 0.00 +0.005 A ATOM 39 C LIG 1 9.670 -0.153 -1.092 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.561 0.559 -2.284 0.00 0.00 +0.000 A ATOM 41 C LIG 1 8.335 0.633 -2.942 0.00 0.00 +0.000 A ATOM 42 C LIG 1 7.214 -0.005 -2.407 0.00 0.00 +0.005 A ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 43 ATOM 43 C LIG 1 0.445 1.669 -0.007 0.00 0.00 -0.001 C ATOM 44 C LIG 1 0.459 1.349 -1.483 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -0.278 2.562 -0.991 0.00 0.00 +0.004 C ENDBRANCH 6 43 BRANCH 1 47 ATOM 46 C LIG 1 -1.123 -2.261 -2.611 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -1.270 -2.808 -1.198 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 9