REMARK Name = BDB022682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.069 -0.266 1.405 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.381 0.642 1.378 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.359 -0.220 0.917 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.117 -1.365 0.612 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.394 -1.243 0.136 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.859 -2.529 -0.057 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.770 -3.346 0.337 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.935 -0.015 -0.050 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.199 1.023 0.241 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.706 -2.648 0.743 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.912 0.949 0.730 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.197 -2.978 -0.561 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.464 -2.493 -1.988 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.332 -2.552 0.372 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.662 2.298 0.085 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.061 2.980 0.531 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.052 2.690 -0.082 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.620 2.233 -1.432 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.085 1.843 -1.310 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -7.756 2.778 -0.471 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.365 2.675 0.899 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -5.915 2.244 1.096 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.837 -1.385 1.263 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 4.441 -0.117 1.177 0.00 0.00 +0.034 A ATOM 25 C LIG 1 3.172 -0.536 0.770 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.218 -0.962 1.711 0.00 0.00 -0.029 A ATOM 27 C LIG 1 2.545 -0.946 3.073 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.809 -0.532 3.486 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.752 -0.123 2.542 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.365 0.467 -1.086 0.00 0.00 +0.237 C ATOM 31 N LIG 1 5.449 0.309 0.291 0.00 0.00 -0.284 N ATOM 32 H LIG 1 6.332 0.585 0.709 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.355 0.340 -1.771 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 C LIG 1 6.693 0.952 -1.703 0.00 0.00 +0.156 C ATOM 35 C LIG 1 6.830 2.453 -1.451 0.00 0.00 +0.038 C BRANCH 34 37 ATOM 36 C LIG 1 9.076 0.292 -1.614 0.00 0.00 +0.237 C ATOM 37 N LIG 1 7.797 0.176 -1.122 0.00 0.00 -0.301 N ATOM 38 H LIG 1 7.550 -0.718 -0.714 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 9.438 1.143 -2.413 0.00 0.00 -0.271 OA BRANCH 36 41 ATOM 40 C LIG 1 11.257 -0.826 -1.515 0.00 0.00 +0.013 C ATOM 41 C LIG 1 9.991 -0.754 -1.085 0.00 0.00 +0.059 C ENDBRANCH 36 41 ENDBRANCH 34 37 ENDBRANCH 30 34 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 10