REMARK Name = BDB053602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 -1.032 -0.021 0.00 0.00 +0.096 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.353 -0.484 -0.482 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.321 -0.248 0.697 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.601 0.352 0.277 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.280 1.120 1.210 0.00 0.00 +0.219 C ATOM 6 O LIG 1 2.834 1.257 2.357 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 3.046 0.034 -1.079 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.556 -1.337 -1.518 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.029 -1.420 -1.523 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 4.598 1.822 0.892 0.00 0.00 +0.079 C ATOM 11 C LIG 1 4.612 2.761 -0.324 0.00 0.00 +0.045 C ATOM 12 C LIG 1 5.928 2.481 -1.053 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.810 1.759 -0.016 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.816 0.906 0.774 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 7.888 0.950 -0.576 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 7.495 0.225 -1.178 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 8.507 1.523 -1.148 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 5.672 1.651 -2.185 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 6.523 1.546 -2.646 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -2.053 -1.267 -1.193 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -3.041 -2.293 -1.229 0.00 0.00 -0.012 A ATOM 22 C LIG 1 -3.896 -2.395 -2.354 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -3.821 -1.507 -3.421 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -2.892 -0.483 -3.382 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.034 -0.362 -2.286 0.00 0.00 +0.007 A BRANCH 21 26 ATOM 26 C LIG 1 -3.281 -3.280 -0.158 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -4.284 -3.105 0.823 0.00 0.00 -0.043 A ATOM 28 C LIG 1 -5.220 -1.925 0.819 0.00 0.00 +0.044 C ATOM 29 C LIG 1 -4.480 -4.103 1.794 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -3.699 -5.258 1.804 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.723 -5.444 0.832 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.525 -4.468 -0.146 0.00 0.00 +0.009 A ENDBRANCH 21 26 ENDBRANCH 1 20 BRANCH 1 33 ATOM 33 O LIG 1 -0.722 -2.275 0.621 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -1.433 -2.496 1.247 0.00 0.00 +0.211 HD ENDBRANCH 1 33 BRANCH 1 35 ATOM 35 C LIG 1 -1.729 -0.142 1.066 0.00 0.00 +0.040 C BRANCH 35 36 ATOM 36 C LIG 1 -1.985 1.321 0.688 0.00 0.00 +0.005 C BRANCH 36 37 ATOM 37 C LIG 1 -2.625 2.081 1.851 0.00 0.00 +0.028 C BRANCH 37 38 ATOM 38 C LIG 1 -2.875 3.544 1.506 0.00 0.00 +0.159 C BRANCH 38 40 ATOM 39 C LIG 1 -3.720 5.551 2.407 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -3.491 4.166 2.631 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 1 35 TORSDOF 12