REMARK Name = BDB020416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.130 0.530 0.958 0.00 0.00 +0.150 A ATOM 2 C LIG 1 -1.232 0.317 0.709 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.160 -0.573 0.015 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -3.475 0.066 0.330 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -3.369 1.283 1.228 0.00 0.00 +0.075 C ATOM 6 C LIG 1 -4.002 1.053 2.605 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -3.876 2.561 0.555 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -4.572 -0.498 -0.279 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -5.770 0.114 -0.052 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -5.866 0.577 0.831 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -4.464 -1.474 -1.019 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 -1.896 1.312 1.353 0.00 0.00 +0.066 A ATOM 13 N LIG 1 -0.972 2.080 1.957 0.00 0.00 -0.277 N ATOM 14 H LIG 1 -1.085 2.911 2.529 0.00 0.00 +0.189 HD ATOM 15 N LIG 1 0.279 1.621 1.731 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 16 ATOM 16 N LIG 1 1.085 -0.293 0.462 0.00 0.00 -0.298 N ATOM 17 H LIG 1 0.766 -1.079 -0.092 0.00 0.00 +0.154 HD BRANCH 16 20 ATOM 18 C LIG 1 4.640 -1.334 0.020 0.00 0.00 +0.035 A ATOM 19 C LIG 1 3.237 -1.308 -0.016 0.00 0.00 +0.046 A ATOM 20 C LIG 1 2.495 -0.252 0.547 0.00 0.00 +0.034 A ATOM 21 C LIG 1 3.205 0.771 1.179 0.00 0.00 +0.023 A ATOM 22 C LIG 1 4.599 0.745 1.247 0.00 0.00 +0.004 A ATOM 23 C LIG 1 5.315 -0.307 0.675 0.00 0.00 +0.023 A BRANCH 18 25 ATOM 24 C LIG 1 6.588 -2.695 -0.883 0.00 0.00 +0.248 C ATOM 25 N LIG 1 5.274 -2.447 -0.566 0.00 0.00 -0.281 N ATOM 26 H LIG 1 4.700 -3.274 -0.692 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 6.972 -3.853 -1.043 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 28 C LIG 1 9.447 0.419 -1.664 0.00 0.00 +0.033 A ATOM 29 C LIG 1 9.779 -0.683 -0.875 0.00 0.00 +0.024 A ATOM 30 C LIG 1 8.838 -1.691 -0.622 0.00 0.00 +0.015 A ATOM 31 C LIG 1 7.545 -1.598 -1.142 0.00 0.00 +0.037 A ATOM 32 C LIG 1 7.208 -0.519 -1.959 0.00 0.00 +0.015 A ATOM 33 C LIG 1 8.152 0.482 -2.208 0.00 0.00 +0.024 A BRANCH 28 35 ATOM 34 C LIG 1 11.573 1.847 -1.665 0.00 0.00 +0.217 C ATOM 35 N LIG 1 10.296 1.494 -1.984 0.00 0.00 -0.286 N ATOM 36 H LIG 1 9.896 2.203 -2.590 0.00 0.00 +0.155 HD ATOM 37 O LIG 1 11.998 2.901 -2.148 0.00 0.00 -0.275 OA BRANCH 34 39 ATOM 38 C LIG 1 13.803 1.606 -0.514 0.00 0.00 +0.013 C ATOM 39 C LIG 1 12.431 0.995 -0.759 0.00 0.00 +0.093 C ENDBRANCH 34 39 ENDBRANCH 28 35 ENDBRANCH 24 31 ENDBRANCH 18 25 ENDBRANCH 16 20 ENDBRANCH 1 16 BRANCH 9 40 ATOM 40 C LIG 1 -7.021 -0.440 -0.584 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 -7.649 -1.295 0.511 0.00 0.00 -0.026 A ATOM 42 C LIG 1 -7.468 -2.688 0.477 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -8.002 -3.505 1.476 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -8.713 -2.940 2.531 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -8.883 -1.559 2.593 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -8.349 -0.740 1.595 0.00 0.00 +0.005 A ENDBRANCH 40 41 BRANCH 40 47 ATOM 47 C LIG 1 -7.912 0.720 -1.140 0.00 0.00 +0.111 C BRANCH 47 48 ATOM 48 N LIG 1 -8.958 0.358 -2.125 0.00 0.00 -0.306 NA ATOM 49 C LIG 1 -9.545 1.571 -2.700 0.00 0.00 +0.104 C ATOM 50 C LIG 1 -10.013 -0.480 -1.556 0.00 0.00 +0.104 C ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 9 40 TORSDOF 10