REMARK Name = BDB008749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.132 0.685 0.422 0.00 0.00 +0.127 A ATOM 2 N LIG 1 -0.811 0.777 0.628 0.00 0.00 -0.224 NA ATOM 3 C LIG 1 -0.063 -0.324 0.425 0.00 0.00 +0.116 A ATOM 4 C LIG 1 -0.571 -1.536 -0.002 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.942 -1.627 -0.246 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.732 -0.494 -0.006 0.00 0.00 +0.054 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.530 -2.873 -0.696 0.00 0.00 +0.086 A ATOM 8 C LIG 1 -3.152 -3.128 -1.919 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -3.737 -4.381 -2.245 0.00 0.00 +0.185 A ATOM 10 N LIG 1 -4.268 -4.363 -3.466 0.00 0.00 -0.151 NA ATOM 11 N LIG 1 -4.011 -3.121 -3.918 0.00 0.00 -0.269 N ATOM 12 C LIG 1 -4.469 -2.761 -5.242 0.00 0.00 +0.172 C ATOM 13 N LIG 1 -3.727 -5.426 -1.390 0.00 0.00 -0.211 NA ATOM 14 C LIG 1 -3.099 -5.127 -0.224 0.00 0.00 +0.129 A ATOM 15 C LIG 1 -3.005 -6.246 0.773 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -3.305 -2.328 -3.034 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -2.864 -0.948 -3.363 0.00 0.00 +0.066 C ATOM 18 N LIG 1 -2.508 -3.944 0.150 0.00 0.00 -0.232 NA ENDBRANCH 5 7 BRANCH 1 20 ATOM 19 C LIG 1 -2.573 3.063 0.981 0.00 0.00 +0.235 C ATOM 20 N LIG 1 -2.966 1.781 0.643 0.00 0.00 -0.269 N ATOM 21 H LIG 1 -3.964 1.688 0.482 0.00 0.00 +0.156 HD ATOM 22 O LIG 1 -1.426 3.474 1.118 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 -3.811 3.965 1.241 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -3.449 5.438 1.053 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 -6.217 3.987 0.824 0.00 0.00 +0.101 C ATOM 26 N LIG 1 -4.918 3.531 0.341 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 -4.751 3.937 -0.583 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 3 28 ATOM 28 C LIG 1 1.329 -0.145 0.681 0.00 0.00 -0.041 C ATOM 29 C LIG 1 2.494 0.047 0.903 0.00 0.00 -0.056 C BRANCH 29 30 ATOM 30 C LIG 1 3.867 0.317 1.171 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.326 1.588 1.437 0.00 0.00 +0.133 A ATOM 32 N LIG 1 5.622 1.880 1.690 0.00 0.00 -0.219 NA ATOM 33 C LIG 1 6.486 0.842 1.675 0.00 0.00 +0.236 A ATOM 34 N LIG 1 6.137 -0.441 1.425 0.00 0.00 -0.219 NA ATOM 35 C LIG 1 4.827 -0.669 1.179 0.00 0.00 +0.133 A BRANCH 33 36 ATOM 36 N LIG 1 7.853 1.116 1.936 0.00 0.00 -0.274 N ATOM 37 C LIG 1 8.895 0.214 1.969 0.00 0.00 +0.118 A ATOM 38 C LIG 1 10.022 0.952 2.262 0.00 0.00 +0.056 A ATOM 39 C LIG 1 11.419 0.491 2.414 0.00 0.00 +0.067 C ATOM 40 N LIG 1 9.700 2.280 2.405 0.00 0.00 -0.241 NA ATOM 41 C LIG 1 8.400 2.346 2.206 0.00 0.00 +0.206 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 3 28 TORSDOF 7