REMARK Name = BDB027514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.711 0.623 -1.619 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.908 0.500 -0.485 0.00 0.00 -0.296 N ATOM 3 C LIG 1 -0.457 0.622 -0.640 0.00 0.00 +0.130 C ATOM 4 C LIG 1 0.039 1.947 -0.026 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -0.508 2.177 1.400 0.00 0.00 +0.025 C ATOM 6 C LIG 1 -1.354 1.004 1.902 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.423 0.601 0.884 0.00 0.00 +0.108 C ATOM 8 O LIG 1 -2.272 0.896 -2.733 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -6.959 0.121 -1.303 0.00 0.00 +0.034 A ATOM 10 C LIG 1 -6.410 1.260 -1.909 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.024 1.419 -2.006 0.00 0.00 +0.015 A ATOM 12 C LIG 1 -4.175 0.442 -1.484 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -4.711 -0.711 -0.907 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -6.099 -0.864 -0.809 0.00 0.00 +0.024 A BRANCH 9 16 ATOM 15 C LIG 1 -9.124 -0.961 -0.669 0.00 0.00 +0.241 C ATOM 16 N LIG 1 -8.367 0.040 -1.244 0.00 0.00 -0.282 N ATOM 17 H LIG 1 -8.864 0.811 -1.668 0.00 0.00 +0.155 HD ATOM 18 O LIG 1 -8.716 -1.956 -0.086 0.00 0.00 -0.271 OA BRANCH 15 20 ATOM 19 C LIG 1 -11.486 -1.558 -0.313 0.00 0.00 +0.013 C ATOM 20 C LIG 1 -10.587 -0.705 -0.822 0.00 0.00 +0.060 C ENDBRANCH 15 20 ENDBRANCH 9 16 ENDBRANCH 1 12 BRANCH 4 21 ATOM 21 N LIG 1 1.488 2.132 -0.102 0.00 0.00 -0.309 N ATOM 22 H LIG 1 1.835 2.366 -1.027 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 2.333 1.152 0.380 0.00 0.00 +0.216 A ATOM 24 N LIG 1 3.490 1.024 -0.283 0.00 0.00 -0.214 NA ATOM 25 C LIG 1 4.363 0.098 0.134 0.00 0.00 +0.077 A ATOM 26 C LIG 1 4.103 -0.731 1.229 0.00 0.00 +0.019 A ATOM 27 C LIG 1 5.032 -1.702 1.655 0.00 0.00 +0.012 A ATOM 28 C LIG 1 6.242 -1.838 0.982 0.00 0.00 +0.014 A ATOM 29 C LIG 1 6.514 -0.999 -0.100 0.00 0.00 +0.039 A ATOM 30 C LIG 1 2.878 -0.522 1.837 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.572 -0.057 -0.528 0.00 0.00 +0.041 A ATOM 32 N LIG 1 1.988 0.402 1.431 0.00 0.00 -0.222 NA BRANCH 29 33 ATOM 33 C LIG 1 7.775 -1.142 -0.858 0.00 0.00 +0.246 C ATOM 34 N LIG 1 8.987 -1.034 -0.179 0.00 0.00 -0.304 N ATOM 35 C LIG 1 9.155 -0.372 1.108 0.00 0.00 +0.132 C ATOM 36 C LIG 1 10.207 -1.291 -0.924 0.00 0.00 +0.132 C ATOM 37 O LIG 1 7.683 -1.375 -2.061 0.00 0.00 -0.270 OA ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 6