REMARK Name = BDB045268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.625 -0.665 0.134 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.369 0.331 0.231 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.602 -1.715 0.773 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.112 -0.520 -1.279 0.00 0.00 +0.163 A ATOM 5 C LIG 1 3.852 -0.186 -2.626 0.00 0.00 +0.162 A ATOM 6 C LIG 1 2.530 -0.017 -3.058 0.00 0.00 +0.050 A ATOM 7 C LIG 1 1.472 -0.168 -2.160 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.737 -0.475 -0.824 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.049 -0.672 -0.384 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 4.953 -0.050 -3.435 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 4.732 0.205 -4.815 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.435 -0.675 -0.943 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.742 -1.067 0.395 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 7.259 -1.208 0.496 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.701 -1.679 1.876 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 7.996 0.366 3.054 0.00 0.00 +0.193 C ATOM 17 O LIG 1 7.233 -0.826 2.919 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.019 1.762 0.120 0.00 0.00 +0.070 C ATOM 19 C LIG 1 -1.091 2.649 -0.444 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.536 2.304 1.457 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.517 -0.003 1.092 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -2.634 -0.837 0.448 0.00 0.00 +0.041 C ATOM 23 C LIG 1 -3.323 -0.193 -0.751 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -3.943 -1.368 -1.526 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -3.439 -2.608 -0.898 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.141 -2.945 -0.240 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.247 -2.193 -0.128 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 N LIG 1 -4.229 0.906 -0.418 0.00 0.00 -0.339 N ATOM 29 H LIG 1 -4.198 1.651 -1.112 0.00 0.00 +0.146 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.451 0.862 0.237 0.00 0.00 +0.029 A ATOM 31 C LIG 1 -5.969 -0.272 0.878 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -7.190 -0.155 1.556 0.00 0.00 +0.068 A ATOM 33 C LIG 1 -7.902 1.033 1.647 0.00 0.00 +0.089 A ATOM 34 N LIG 1 -9.059 0.861 2.367 0.00 0.00 -0.236 NA ATOM 35 C LIG 1 -9.060 -0.405 2.716 0.00 0.00 +0.197 A ATOM 36 C LIG 1 -7.383 2.179 1.039 0.00 0.00 +0.031 A ATOM 37 N LIG 1 -7.953 -1.058 2.252 0.00 0.00 -0.344 N ATOM 38 H LIG 1 -7.736 -2.033 2.397 0.00 0.00 +0.167 HD ATOM 39 C LIG 1 -6.162 2.074 0.354 0.00 0.00 +0.025 A ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 12