REMARK Name = BDB022706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.866 0.325 -2.163 0.00 0.00 -0.309 N ATOM 2 H LIG 1 1.086 -0.093 -2.667 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 2.464 -0.549 -1.276 0.00 0.00 +0.223 A ATOM 4 N LIG 1 2.072 -1.894 -1.349 0.00 0.00 -0.183 N ATOM 5 C LIG 1 2.615 -2.837 -0.525 0.00 0.00 +0.168 A ATOM 6 C LIG 1 1.996 -4.025 -0.859 0.00 0.00 +0.019 A ATOM 7 C LIG 1 1.090 -3.663 -1.895 0.00 0.00 +0.141 A ATOM 8 N LIG 1 3.564 -2.475 0.376 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 3.883 -1.215 0.404 0.00 0.00 +0.323 A ATOM 10 N LIG 1 1.124 -2.359 -2.197 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 3.357 -0.215 -0.390 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 2.231 -5.377 -0.256 0.00 0.00 +0.018 C ATOM 13 C LIG 1 0.975 -5.912 0.435 0.00 0.00 +0.012 C ATOM 14 C LIG 1 2.738 -6.378 -1.296 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 4.832 -0.824 1.290 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 5.173 0.570 1.448 0.00 0.00 +0.179 C ATOM 17 C LIG 1 6.606 0.643 1.993 0.00 0.00 +0.060 C ATOM 18 C LIG 1 6.839 1.861 2.892 0.00 0.00 +0.087 C ATOM 19 N LIG 1 6.006 2.983 2.459 0.00 0.00 -0.305 NA ATOM 20 C LIG 1 6.385 4.225 3.129 0.00 0.00 +0.104 C ATOM 21 C LIG 1 4.574 2.703 2.644 0.00 0.00 +0.087 C ATOM 22 C LIG 1 4.208 1.232 2.425 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.749 1.742 -1.912 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 -1.811 2.043 -0.528 0.00 0.00 +0.034 A ATOM 25 C LIG 1 -0.732 1.794 -1.389 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.594 2.024 -0.982 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.829 2.509 0.308 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -0.237 2.760 1.169 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -1.550 2.528 0.753 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 -4.315 1.972 -0.377 0.00 0.00 +0.222 C ATOM 31 N LIG 1 -3.104 1.768 -1.021 0.00 0.00 -0.285 N ATOM 32 H LIG 1 -3.144 1.398 -1.962 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -4.472 2.490 0.722 0.00 0.00 -0.275 OA BRANCH 30 37 ATOM 34 C LIG 1 -9.039 0.653 -0.822 0.00 0.00 +0.239 C ATOM 35 N LIG 1 -7.699 0.689 -1.123 0.00 0.00 -0.297 N ATOM 36 C LIG 1 -6.833 1.687 -0.513 0.00 0.00 +0.120 C ATOM 37 C LIG 1 -5.492 1.507 -1.217 0.00 0.00 +0.094 C ATOM 38 C LIG 1 -5.476 0.003 -1.500 0.00 0.00 +0.033 C ATOM 39 C LIG 1 -6.926 -0.303 -1.852 0.00 0.00 +0.109 C ATOM 40 O LIG 1 -9.581 1.430 -0.041 0.00 0.00 -0.271 OA BRANCH 34 42 ATOM 41 C LIG 1 -9.984 -0.539 -2.773 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -9.855 -0.416 -1.446 0.00 0.00 +0.060 C ENDBRANCH 34 42 ENDBRANCH 30 37 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9