REMARK Name = BDB043041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.643 0.844 -0.054 0.00 0.00 +0.126 A ATOM 2 N LIG 1 0.175 2.066 -0.617 0.00 0.00 -0.200 N ATOM 3 C LIG 1 -1.186 2.404 -0.551 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -1.291 3.644 -1.132 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -0.002 3.999 -1.529 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -2.124 1.586 0.011 0.00 0.00 -0.213 NA ATOM 7 C LIG 1 -1.713 0.450 0.512 0.00 0.00 +0.124 A ATOM 8 N LIG 1 0.893 3.055 -1.243 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -0.272 0.037 0.516 0.00 0.00 +0.087 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -2.573 4.485 -1.268 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -2.905 5.150 -2.578 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -3.700 3.964 -2.118 0.00 0.00 +0.009 C ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 N LIG 1 1.997 0.482 -0.085 0.00 0.00 -0.323 N ATOM 14 H LIG 1 2.253 -0.221 0.604 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 3.119 1.360 -0.416 0.00 0.00 +0.160 C BRANCH 15 20 ATOM 16 C LIG 1 7.383 -1.299 -0.641 0.00 0.00 +0.201 A ATOM 17 N LIG 1 6.324 -0.439 -0.285 0.00 0.00 -0.270 N ATOM 18 C LIG 1 6.279 0.299 0.894 0.00 0.00 +0.141 A ATOM 19 N LIG 1 5.170 1.002 0.987 0.00 0.00 -0.231 NA ATOM 20 C LIG 1 4.468 0.744 -0.173 0.00 0.00 +0.077 A ATOM 21 C LIG 1 7.383 0.182 1.780 0.00 0.00 +0.047 A ATOM 22 C LIG 1 8.408 -0.629 1.463 0.00 0.00 +0.009 A ATOM 23 C LIG 1 5.163 -0.149 -0.963 0.00 0.00 +0.121 A ATOM 24 C LIG 1 8.418 -1.396 0.225 0.00 0.00 +0.066 A BRANCH 16 26 ATOM 25 C LIG 1 8.298 -2.882 -2.200 0.00 0.00 +0.279 C ATOM 26 O LIG 1 7.266 -1.974 -1.841 0.00 0.00 -0.480 OA ENDBRANCH 16 26 ENDBRANCH 15 20 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 27 ATOM 27 N LIG 1 -2.632 -0.425 1.061 0.00 0.00 -0.329 N ATOM 28 H LIG 1 -2.324 -1.399 1.109 0.00 0.00 +0.147 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.049 -0.315 0.753 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 -4.857 -1.410 1.473 0.00 0.00 +0.037 C ATOM 31 C LIG 1 -4.451 -2.824 1.016 0.00 0.00 +0.133 C ATOM 32 C LIG 1 -5.409 -3.893 1.579 0.00 0.00 +0.112 C ATOM 33 N LIG 1 -6.818 -3.617 1.295 0.00 0.00 -0.314 NA ATOM 34 H LIG 1 -6.970 -3.639 0.286 0.00 0.00 +0.122 HD ATOM 35 C LIG 1 -7.208 -2.308 1.816 0.00 0.00 +0.081 C ATOM 36 C LIG 1 -6.358 -1.187 1.224 0.00 0.00 +0.023 C BRANCH 31 37 ATOM 37 O LIG 1 -3.107 -3.103 1.427 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -3.124 -3.295 2.383 0.00 0.00 +0.210 HD ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 7 27 TORSDOF 9