REMARK Name = BDB022656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.248 -0.195 0.904 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.738 -1.035 0.629 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 -4.520 -2.645 -1.096 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -4.332 -1.355 -0.639 0.00 0.00 +0.166 A ATOM 5 N LIG 1 -3.067 -1.322 -0.134 0.00 0.00 -0.183 N ATOM 6 C LIG 1 -2.537 -0.148 0.413 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -3.288 0.916 0.426 0.00 0.00 -0.181 NA ATOM 8 C LIG 1 -4.565 0.843 -0.094 0.00 0.00 +0.220 A ATOM 9 N LIG 1 -2.387 -2.488 -0.235 0.00 0.00 -0.170 NA ATOM 10 N LIG 1 -5.097 -0.236 -0.608 0.00 0.00 -0.195 NA ATOM 11 C LIG 1 -3.284 -3.291 -0.817 0.00 0.00 +0.141 A BRANCH 3 13 ATOM 12 C LIG 1 -6.339 -4.358 -0.915 0.00 0.00 +0.012 C ATOM 13 C LIG 1 -5.747 -3.214 -1.741 0.00 0.00 +0.018 C ATOM 14 C LIG 1 -5.469 -3.675 -3.173 0.00 0.00 +0.012 C ENDBRANCH 3 13 BRANCH 8 15 ATOM 15 N LIG 1 -5.264 2.013 -0.023 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.820 2.682 0.593 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.712 2.085 -0.128 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.371 1.567 1.155 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.683 2.284 1.449 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -9.339 2.625 0.234 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.646 3.631 -0.507 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -7.128 3.528 -0.397 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 8 15 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 C LIG 1 -0.441 0.997 1.028 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 C LIG 1 0.892 0.640 1.640 0.00 0.00 -0.029 A ATOM 25 C LIG 1 2.062 0.657 0.860 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.298 0.316 1.415 0.00 0.00 +0.034 A ATOM 27 C LIG 1 3.357 -0.055 2.764 0.00 0.00 +0.023 A ATOM 28 C LIG 1 2.202 -0.081 3.547 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.974 0.264 2.987 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 4.509 0.310 0.692 0.00 0.00 -0.282 N ATOM 31 H LIG 1 5.330 0.032 1.213 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 4.707 0.692 -0.615 0.00 0.00 +0.241 C ATOM 33 O LIG 1 3.890 1.181 -1.385 0.00 0.00 -0.271 OA BRANCH 32 34 ATOM 34 C LIG 1 6.113 0.542 -1.082 0.00 0.00 +0.064 C ATOM 35 C LIG 1 6.930 -0.459 -0.717 0.00 0.00 -0.007 C BRANCH 35 36 ATOM 36 C LIG 1 8.335 -0.616 -1.222 0.00 0.00 +0.112 C BRANCH 36 37 ATOM 37 N LIG 1 9.274 -0.689 -0.094 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 9.544 0.632 0.499 0.00 0.00 +0.085 C ATOM 39 C LIG 1 10.650 1.260 -0.337 0.00 0.00 +0.017 C ATOM 40 C LIG 1 11.321 0.095 -1.050 0.00 0.00 +0.017 C ATOM 41 C LIG 1 10.603 -1.144 -0.538 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10