REMARK Name = BDB025242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.284 0.033 -1.572 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.364 -0.665 -0.769 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.709 -2.009 -0.243 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.809 -1.924 0.832 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.535 -2.788 0.371 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.275 -2.580 -0.436 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.969 -1.111 -0.423 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.651 -0.629 -0.279 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.506 -1.336 -0.084 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.469 -0.452 0.050 0.00 0.00 +0.202 A ATOM 11 N LIG 1 -0.977 0.825 -0.180 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.394 0.735 -0.310 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.416 1.676 -0.451 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.723 1.189 -0.595 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.019 -0.182 -0.597 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.105 1.127 -2.099 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.776 2.042 -0.223 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.636 2.855 1.072 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -2.742 3.921 1.158 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.043 4.572 -0.204 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.906 4.396 -1.210 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.589 2.921 -1.477 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.010 3.294 1.720 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.244 2.093 1.714 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.878 4.200 2.216 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.577 5.126 2.160 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.401 -0.017 -2.599 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.442 -0.667 -1.764 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.769 -0.668 0.394 0.00 0.00 -0.270 N ATOM 30 H LIG 1 -3.243 0.113 0.854 0.00 0.00 +0.156 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.400 -1.862 0.588 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.149 -3.055 -0.056 0.00 0.00 -0.253 N ATOM 33 C LIG 1 -2.274 -3.326 -1.171 0.00 0.00 +0.174 C ATOM 34 N LIG 1 -3.947 -4.066 0.370 0.00 0.00 -0.175 NA ATOM 35 C LIG 1 -4.748 -3.495 1.275 0.00 0.00 +0.062 A ATOM 36 C LIG 1 -5.782 -4.298 1.968 0.00 0.00 +0.067 C ATOM 37 C LIG 1 -4.463 -2.123 1.428 0.00 0.00 +0.068 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6