REMARK Name = BDB022688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.475 -0.913 -3.346 0.00 0.00 -0.283 N ATOM 2 H LIG 1 -0.356 -0.012 -3.805 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.517 -0.792 -2.441 0.00 0.00 +0.225 A ATOM 4 N LIG 1 -2.057 -1.923 -1.815 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.094 -1.796 -0.931 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.413 -3.078 -0.529 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.503 -3.897 -1.248 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.575 -0.566 -0.622 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.031 0.462 -1.222 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.681 -3.203 -2.040 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.030 0.376 -2.168 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.478 -3.493 0.439 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.585 -4.291 -0.253 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -3.901 -4.284 1.615 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.473 1.700 -0.849 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.026 1.624 0.002 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -2.596 2.868 -0.869 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -3.442 4.137 -0.781 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -4.105 4.294 0.586 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -3.433 3.582 1.625 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -2.017 3.624 1.488 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -1.578 2.809 0.278 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 23 C LIG 1 2.634 -1.078 -1.258 0.00 0.00 +0.035 A ATOM 24 C LIG 1 1.326 -0.793 -1.654 0.00 0.00 +0.046 A ATOM 25 C LIG 1 0.820 -1.276 -2.873 0.00 0.00 +0.035 A ATOM 26 C LIG 1 1.661 -2.001 -3.722 0.00 0.00 +0.023 A ATOM 27 C LIG 1 2.964 -2.303 -3.330 0.00 0.00 +0.004 A ATOM 28 C LIG 1 3.444 -1.850 -2.100 0.00 0.00 +0.023 A BRANCH 23 30 ATOM 29 C LIG 1 2.668 0.213 0.904 0.00 0.00 +0.238 C ATOM 30 N LIG 1 3.208 -0.635 -0.050 0.00 0.00 -0.284 N ATOM 31 H LIG 1 4.164 -0.951 0.131 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.565 0.759 0.821 0.00 0.00 -0.273 OA BRANCH 29 35 ATOM 33 C LIG 1 6.000 0.264 1.333 0.00 0.00 +0.239 C ATOM 34 N LIG 1 4.955 0.984 1.845 0.00 0.00 -0.286 N ATOM 35 C LIG 1 3.616 0.418 2.134 0.00 0.00 +0.164 C ATOM 36 C LIG 1 3.410 1.670 3.008 0.00 0.00 +0.051 C ATOM 37 C LIG 1 4.928 1.857 3.013 0.00 0.00 +0.111 C ATOM 38 O LIG 1 5.843 -0.832 0.797 0.00 0.00 -0.271 OA BRANCH 33 40 ATOM 39 C LIG 1 7.650 2.127 1.283 0.00 0.00 +0.013 C ATOM 40 C LIG 1 7.362 0.832 1.463 0.00 0.00 +0.060 C ENDBRANCH 33 40 ENDBRANCH 29 35 ENDBRANCH 23 30 ENDBRANCH 1 25 TORSDOF 8