REMARK Name = BDB022734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.845 2.893 -0.205 0.00 0.00 +0.019 A ATOM 2 C LIG 1 -4.404 1.609 0.051 0.00 0.00 +0.166 A ATOM 3 N LIG 1 -3.135 1.744 0.528 0.00 0.00 -0.183 N ATOM 4 C LIG 1 -2.371 0.625 0.881 0.00 0.00 +0.221 A ATOM 5 N LIG 1 -2.908 -0.552 0.741 0.00 0.00 -0.181 NA ATOM 6 C LIG 1 -4.199 -0.648 0.260 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.683 3.018 0.591 0.00 0.00 -0.170 NA ATOM 8 N LIG 1 -4.945 0.373 -0.076 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.738 3.714 0.149 0.00 0.00 +0.141 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -6.054 4.014 -2.091 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -6.181 3.309 -0.739 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -6.938 4.191 0.257 0.00 0.00 +0.012 C ENDBRANCH 1 11 BRANCH 6 13 ATOM 13 N LIG 1 -4.665 -1.927 0.163 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -4.082 -2.582 0.671 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -6.079 -2.255 0.085 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -6.735 -2.131 1.461 0.00 0.00 +0.050 C ATOM 17 C LIG 1 -8.171 -2.628 1.398 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -8.219 -3.970 0.916 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -7.703 -4.088 -0.410 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -6.239 -3.679 -0.451 0.00 0.00 +0.050 C ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 4 21 ATOM 21 N LIG 1 -1.091 0.850 1.350 0.00 0.00 -0.313 N ATOM 22 H LIG 1 -0.783 1.818 1.251 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.055 -0.161 1.341 0.00 0.00 +0.108 C BRANCH 23 24 ATOM 24 C LIG 1 0.499 -0.387 -0.077 0.00 0.00 +0.009 C ATOM 25 C LIG 1 1.132 0.900 -0.642 0.00 0.00 +0.024 C ATOM 26 C LIG 1 2.286 0.603 -1.591 0.00 0.00 +0.108 C ATOM 27 N LIG 1 3.347 -0.136 -0.908 0.00 0.00 -0.298 N ATOM 28 C LIG 1 4.656 0.080 -1.320 0.00 0.00 +0.239 C ATOM 29 O LIG 1 4.946 0.785 -2.284 0.00 0.00 -0.271 OA ATOM 30 C LIG 1 2.935 -1.129 0.085 0.00 0.00 +0.108 C ATOM 31 C LIG 1 1.486 -1.568 -0.101 0.00 0.00 +0.024 C BRANCH 28 32 ATOM 32 C LIG 1 5.726 -0.575 -0.517 0.00 0.00 +0.064 C ATOM 33 C LIG 1 6.964 -0.713 -1.019 0.00 0.00 -0.007 C BRANCH 33 34 ATOM 34 C LIG 1 8.108 -1.334 -0.277 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 N LIG 1 9.260 -0.438 -0.215 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 10.439 -1.095 0.351 0.00 0.00 +0.085 C ATOM 37 C LIG 1 11.370 0.070 0.645 0.00 0.00 +0.017 C ATOM 38 C LIG 1 10.451 1.266 0.864 0.00 0.00 +0.017 C ATOM 39 C LIG 1 9.043 0.737 0.632 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 32 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 9