REMARK Name = BDB022622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.048 -0.996 -1.083 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.047 -1.962 -0.754 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.287 -0.391 -0.998 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.275 -1.038 -0.248 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.522 -0.504 -0.119 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.231 -1.394 0.663 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.298 -2.433 0.933 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.812 0.676 -0.720 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -2.866 1.249 -1.417 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.100 -2.227 0.372 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.592 0.737 -1.572 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.656 -1.278 1.111 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.508 -2.439 0.594 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.761 -1.171 2.634 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.064 2.438 -2.057 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -2.195 2.855 -2.369 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -4.166 3.362 -1.848 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.236 3.865 -0.402 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.670 4.178 0.003 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.362 4.757 -1.099 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -6.612 3.818 -2.148 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -5.499 2.788 -2.321 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.854 -0.718 -2.175 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 4.182 -1.770 -0.607 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.965 -1.115 -0.840 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.160 -1.439 -1.947 0.00 0.00 -0.029 A ATOM 27 C LIG 1 2.592 -2.436 -2.827 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.803 -3.090 -2.604 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.594 -2.759 -1.500 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 6.149 -1.837 0.960 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.911 -1.376 0.534 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.487 -0.643 1.089 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.814 -2.697 0.380 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 7.971 0.754 1.193 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.752 -0.190 2.162 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.628 -1.138 2.291 0.00 0.00 +0.164 C ATOM 37 C LIG 1 7.568 -1.944 3.211 0.00 0.00 +0.051 C ATOM 38 C LIG 1 8.740 -1.178 2.592 0.00 0.00 +0.111 C ATOM 39 O LIG 1 9.078 1.033 0.746 0.00 0.00 -0.271 OA BRANCH 34 41 ATOM 40 C LIG 1 5.799 1.938 1.450 0.00 0.00 +0.013 C ATOM 41 C LIG 1 6.777 1.462 0.668 0.00 0.00 +0.060 C ENDBRANCH 34 41 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9