REMARK Name = BDB025172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.849 0.115 0.079 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.744 -0.729 0.289 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.954 -2.149 0.665 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.506 -2.273 2.097 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.701 -3.036 0.584 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.867 -2.674 -0.623 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.461 -1.238 -0.474 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.162 -0.796 -0.805 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.095 -1.528 -1.250 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -0.918 -0.688 -1.371 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -0.493 0.609 -1.119 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.822 0.545 -0.693 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.736 1.496 -0.234 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.026 1.052 0.090 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.410 -0.291 -0.029 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.811 1.289 -0.273 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.282 1.824 -1.288 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.679 2.459 0.055 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.219 3.895 -0.091 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.728 4.185 -1.504 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.646 3.979 -2.567 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.656 2.858 -2.234 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.317 4.175 0.913 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.010 3.364 1.503 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.491 5.496 1.120 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.224 5.542 1.769 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.197 0.271 0.039 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.039 -0.533 0.268 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.308 -1.111 -1.778 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 N LIG 1 -3.249 -1.112 -0.650 0.00 0.00 -0.264 N ATOM 31 C LIG 1 -3.271 -2.198 0.291 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -4.353 -2.314 1.184 0.00 0.00 -0.025 A ATOM 33 C LIG 1 -4.417 -3.380 2.097 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -3.404 -4.332 2.141 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.335 -4.234 1.260 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.503 -1.353 1.103 0.00 0.00 +0.046 C ATOM 37 C LIG 1 -5.007 0.004 0.671 0.00 0.00 +0.101 C ATOM 38 C LIG 1 -2.275 -3.182 0.339 0.00 0.00 +0.024 A ATOM 39 C LIG 1 -4.212 -0.104 -0.606 0.00 0.00 +0.220 C ATOM 40 O LIG 1 -4.372 0.726 -1.502 0.00 0.00 -0.275 OA ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6