REMARK Name = BDB014500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.735 0.741 2.926 0.00 0.00 -0.272 OA ATOM 2 C LIG 1 -0.086 0.050 2.329 0.00 0.00 +0.251 C ATOM 3 N LIG 1 0.235 -1.146 1.725 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.557 -1.743 1.468 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.561 -1.732 1.816 0.00 0.00 +0.136 C BRANCH 5 6 ATOM 6 C LIG 1 2.576 -1.001 0.918 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 2.085 -1.046 -0.432 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 1.173 -0.698 -0.385 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.956 -1.696 1.002 0.00 0.00 +0.117 C BRANCH 9 10 ATOM 10 N LIG 1 5.139 -0.983 0.484 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 5.029 -0.652 -0.946 0.00 0.00 +0.120 C ATOM 12 C LIG 1 6.257 0.066 -1.476 0.00 0.00 -0.030 A ATOM 13 C LIG 1 7.114 0.764 -0.605 0.00 0.00 -0.042 A ATOM 14 C LIG 1 8.221 1.452 -1.120 0.00 0.00 +0.004 A ATOM 15 C LIG 1 8.459 1.473 -2.494 0.00 0.00 +0.000 A ATOM 16 C LIG 1 7.601 0.800 -3.361 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.879 0.711 0.885 0.00 0.00 +0.051 C ATOM 18 C LIG 1 6.504 0.103 -2.857 0.00 0.00 +0.005 A ATOM 19 C LIG 1 5.468 0.225 1.249 0.00 0.00 +0.089 C ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 -1.562 0.428 2.224 0.00 0.00 +0.324 C BRANCH 20 21 ATOM 21 O LIG 1 -2.063 0.132 0.917 0.00 0.00 -0.480 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.291 -0.495 0.965 0.00 0.00 +0.151 A ATOM 23 C LIG 1 -3.371 -1.843 1.360 0.00 0.00 +0.113 A ATOM 24 C LIG 1 -4.649 -2.443 1.370 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -4.758 -3.780 1.774 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -3.625 -4.487 2.151 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.413 -3.830 2.109 0.00 0.00 +0.111 A ATOM 28 C LIG 1 -5.783 -1.713 0.984 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -5.665 -0.387 0.574 0.00 0.00 +0.009 A ATOM 30 N LIG 1 -2.265 -2.541 1.725 0.00 0.00 -0.251 NA ATOM 31 C LIG 1 -4.412 0.238 0.531 0.00 0.00 +0.010 A BRANCH 31 32 ATOM 32 C LIG 1 -4.299 1.688 0.099 0.00 0.00 +0.123 C BRANCH 32 33 ATOM 33 N LIG 1 -5.127 2.019 -1.076 0.00 0.00 -0.294 NA ATOM 34 C LIG 1 -4.560 1.435 -2.314 0.00 0.00 +0.113 C ATOM 35 C LIG 1 -5.385 1.846 -3.545 0.00 0.00 +0.175 C ATOM 36 O LIG 1 -5.444 3.272 -3.679 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 -6.021 3.853 -2.501 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -5.210 3.486 -1.248 0.00 0.00 +0.113 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 10