REMARK Name = BDB030580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.132 -0.434 -1.466 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.135 -0.369 -0.896 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.272 -0.340 0.441 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.239 -0.292 -1.743 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.074 -0.278 -3.083 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.818 -0.357 -3.541 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.296 -0.448 -2.800 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.255 -0.571 -0.613 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.111 0.056 0.179 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.550 -0.360 -1.266 0.00 0.00 +0.114 C BRANCH 10 14 ATOM 11 N LIG 1 5.391 1.715 -0.066 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.409 0.920 -1.306 0.00 0.00 +0.116 C ATOM 13 C LIG 1 5.053 -0.578 -1.151 0.00 0.00 +0.138 C ATOM 14 C LIG 1 3.734 -0.790 -0.350 0.00 0.00 +0.038 C ATOM 15 C LIG 1 3.804 0.051 0.950 0.00 0.00 +0.028 C ATOM 16 C LIG 1 4.154 1.520 0.694 0.00 0.00 +0.086 C BRANCH 13 17 ATOM 17 O LIG 1 6.155 -1.255 -0.532 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 6.039 -2.204 -0.733 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.610 1.487 0.738 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.296 2.028 3.026 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.499 2.707 3.748 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 7.771 1.136 3.059 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 6.765 2.521 1.863 0.00 0.00 +0.225 C ATOM 24 O LIG 1 6.466 3.708 1.786 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 BRANCH 14 25 ATOM 25 C LIG 1 3.571 -2.275 0.049 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 O LIG 1 3.648 -3.129 -1.089 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 2.749 -3.162 -1.468 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 14 25 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 28 ATOM 28 N LIG 1 -3.554 -0.170 -1.203 0.00 0.00 -0.305 N BRANCH 28 29 ATOM 29 C LIG 1 -4.596 0.311 -2.147 0.00 0.00 +0.075 C ATOM 30 C LIG 1 -4.633 1.756 -2.575 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.714 1.212 -1.692 0.00 0.00 +0.024 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.933 -1.373 -0.436 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -4.929 -1.039 0.655 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -4.562 -0.194 1.711 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.475 0.121 2.721 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.771 -0.412 2.699 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -7.136 -1.261 1.643 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -6.224 -1.573 0.633 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -7.774 -0.053 3.768 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -8.624 0.935 3.369 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -8.564 -1.103 4.127 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.199 0.389 4.922 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 13