REMARK Name = BDB031716 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.870 -1.350 -2.057 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.383 -2.513 -1.431 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.108 -2.480 -0.855 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.287 -1.361 -0.884 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.893 -1.744 -0.171 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.814 -3.015 0.234 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.752 -0.206 -1.538 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.390 -3.426 -0.180 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.665 -4.378 0.031 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.030 -0.224 -2.117 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.559 1.499 1.168 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.509 0.425 0.273 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.193 0.520 -0.933 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.342 -0.407 -2.108 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.254 -1.306 -2.665 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.255 0.341 -3.053 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.552 1.553 -2.456 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.151 2.240 -2.886 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.641 -0.071 -4.133 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.446 -1.895 -1.935 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.938 1.678 -1.208 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.023 2.745 -0.342 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.319 2.644 0.859 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.995 0.508 2.661 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.917 1.556 2.377 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.935 -0.897 -0.006 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.861 0.042 -0.378 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.971 -0.936 0.961 0.00 0.00 +0.171 A ATOM 29 C LIG 1 -4.095 -0.135 0.744 0.00 0.00 +0.200 A ATOM 30 C LIG 1 -5.100 -0.149 1.709 0.00 0.00 +0.169 A ATOM 31 N LIG 1 -5.026 -0.970 2.775 0.00 0.00 -0.217 NA ATOM 32 C LIG 1 -3.926 -1.729 2.876 0.00 0.00 +0.225 A ATOM 33 N LIG 1 -2.891 -1.741 2.033 0.00 0.00 -0.217 NA BRANCH 30 34 ATOM 34 N LIG 1 -6.245 0.674 1.600 0.00 0.00 -0.307 N ATOM 35 C LIG 1 -6.240 2.059 1.203 0.00 0.00 +0.139 C ATOM 36 C LIG 1 -7.598 2.183 1.922 0.00 0.00 +0.149 C ATOM 37 C LIG 1 -7.136 0.939 2.703 0.00 0.00 +0.139 C BRANCH 36 38 ATOM 38 O LIG 1 -8.783 2.037 1.102 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 -8.643 1.193 0.635 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 30 34 BRANCH 29 40 ATOM 40 O LIG 1 -4.149 0.667 -0.372 0.00 0.00 -0.489 OA ATOM 41 C LIG 1 -4.853 -0.018 -1.413 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7