REMARK Name = BDB025231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.947 -1.561 -1.537 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.328 -0.882 -0.472 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -5.147 -0.084 0.474 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -6.017 -0.990 1.364 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -4.346 0.837 1.409 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -3.186 1.467 0.675 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.305 0.355 0.187 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.898 0.442 0.244 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.120 1.447 0.752 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 1.133 1.074 0.610 0.00 0.00 +0.201 A ATOM 11 N LIG 1 1.189 -0.149 -0.050 0.00 0.00 -0.309 N ATOM 12 C LIG 1 -0.108 -0.586 -0.249 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -0.665 -1.743 -0.799 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.063 -1.821 -0.857 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.894 -0.795 -0.386 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -4.383 -2.217 -2.407 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 2.396 -0.840 -0.495 0.00 0.00 +0.091 C ATOM 18 C LIG 1 2.461 -1.049 -2.014 0.00 0.00 +0.026 C ATOM 19 C LIG 1 3.837 -1.568 -2.446 0.00 0.00 +0.017 C ATOM 20 C LIG 1 4.437 -2.617 -1.494 0.00 0.00 +0.098 C ATOM 21 C LIG 1 3.406 -3.202 -0.526 0.00 0.00 +0.017 C ATOM 22 C LIG 1 2.659 -2.140 0.288 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 5.602 -2.043 -0.712 0.00 0.00 +0.308 C ATOM 24 O LIG 1 5.631 -0.961 -0.147 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 6.652 -2.881 -0.653 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 7.325 -2.406 -0.121 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -6.979 -2.028 -2.629 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.303 -1.383 -1.549 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 2.253 1.716 1.029 0.00 0.00 -0.285 N ATOM 30 H LIG 1 3.138 1.224 1.040 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 2.353 2.993 1.627 0.00 0.00 +0.035 A ATOM 32 C LIG 1 3.599 3.391 2.144 0.00 0.00 +0.042 A ATOM 33 C LIG 1 3.772 4.645 2.747 0.00 0.00 +0.054 A ATOM 34 C LIG 1 2.695 5.528 2.837 0.00 0.00 +0.019 A ATOM 35 C LIG 1 1.456 5.154 2.325 0.00 0.00 +0.003 A ATOM 36 C LIG 1 1.292 3.900 1.725 0.00 0.00 +0.023 A BRANCH 33 37 ATOM 37 C LIG 1 5.054 5.019 3.268 0.00 0.00 +0.099 C ATOM 38 N LIG 1 6.094 5.316 3.688 0.00 0.00 -0.191 NA ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7