REMARK Name = BDB022708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.882 2.398 -1.172 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.402 3.282 -0.997 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.059 2.254 -0.463 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -2.367 3.224 0.501 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.524 3.155 1.228 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -3.527 4.280 2.029 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.319 4.950 1.688 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.377 2.113 1.045 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -4.034 1.241 0.144 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -1.603 4.311 0.750 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.902 1.276 -0.641 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.582 4.687 3.014 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.001 4.966 4.401 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.381 5.892 2.513 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -4.854 0.181 -0.062 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.514 -0.847 -1.030 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -3.466 -1.793 -0.426 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -3.531 -3.171 -1.077 0.00 0.00 +0.087 C ATOM 19 N LIG 1 -4.846 -3.817 -0.962 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 -4.821 -4.949 -0.040 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -5.936 -2.892 -0.616 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -5.813 -1.581 -1.391 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.742 1.901 -2.525 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 2.734 0.319 -2.176 0.00 0.00 +0.034 A ATOM 25 C LIG 1 1.444 0.777 -1.877 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.687 1.506 -2.814 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.251 1.764 -4.074 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.535 1.311 -4.377 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.270 0.588 -3.433 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.654 -1.002 -1.235 0.00 0.00 +0.248 C ATOM 31 N LIG 1 3.407 -0.400 -1.173 0.00 0.00 -0.283 N ATOM 32 H LIG 1 2.961 -0.436 -0.257 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 5.401 -1.037 -2.208 0.00 0.00 -0.273 OA BRANCH 30 37 ATOM 34 C LIG 1 7.671 -3.846 1.572 0.00 0.00 +0.239 C ATOM 35 N LIG 1 6.853 -2.753 1.379 0.00 0.00 -0.293 N ATOM 36 C LIG 1 6.465 -2.176 0.083 0.00 0.00 +0.149 C ATOM 37 C LIG 1 4.993 -1.716 0.084 0.00 0.00 +0.221 C ATOM 38 O LIG 1 4.615 -0.861 1.185 0.00 0.00 -0.364 OA ATOM 39 C LIG 1 5.573 -0.832 2.251 0.00 0.00 +0.180 C ATOM 40 C LIG 1 6.141 -2.221 2.544 0.00 0.00 +0.136 C ATOM 41 O LIG 1 7.750 -4.446 2.641 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 9.304 -3.562 -0.273 0.00 0.00 +0.013 C ATOM 43 C LIG 1 8.467 -4.343 0.423 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9