REMARK Name = BDB022614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.099 0.315 1.131 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.615 1.200 1.247 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.426 0.405 0.766 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -3.033 1.665 0.827 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.345 1.827 0.493 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.616 3.170 0.676 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.379 3.710 1.126 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -5.074 0.757 0.087 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.471 -0.398 0.026 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.401 2.800 1.203 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.149 -0.604 0.368 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.926 3.866 0.465 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -6.641 4.117 1.793 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.769 5.174 -0.316 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.104 -1.531 -0.394 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.532 -2.346 -0.204 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.537 -1.784 -0.340 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -7.312 -0.936 -1.358 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -8.812 -1.003 -1.092 0.00 0.00 +0.116 C ATOM 20 C LIG 1 -9.188 -0.510 0.308 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -8.030 -0.528 1.308 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -7.086 -1.705 1.093 0.00 0.00 +0.022 C BRANCH 19 23 ATOM 23 O LIG 1 -9.249 -2.356 -1.232 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -9.190 -2.578 -2.177 0.00 0.00 +0.210 HD ENDBRANCH 19 23 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -0.277 -0.850 0.920 0.00 0.00 +0.139 C BRANCH 25 28 ATOM 26 C LIG 1 2.796 -0.834 -1.350 0.00 0.00 +0.034 A ATOM 27 C LIG 1 1.979 -0.890 -0.217 0.00 0.00 +0.028 A ATOM 28 C LIG 1 0.589 -0.704 -0.310 0.00 0.00 -0.029 A ATOM 29 C LIG 1 0.027 -0.456 -1.567 0.00 0.00 +0.005 A ATOM 30 C LIG 1 0.834 -0.384 -2.700 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.210 -0.578 -2.592 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 4.991 -1.266 -0.222 0.00 0.00 +0.220 C ATOM 33 N LIG 1 4.187 -1.057 -1.330 0.00 0.00 -0.285 N ATOM 34 H LIG 1 4.641 -1.065 -2.233 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 4.633 -1.202 0.949 0.00 0.00 -0.275 OA BRANCH 32 39 ATOM 36 C LIG 1 8.610 0.042 0.654 0.00 0.00 +0.073 C ATOM 37 C LIG 1 7.855 -1.023 1.463 0.00 0.00 +0.023 C ATOM 38 C LIG 1 7.240 -2.123 0.598 0.00 0.00 +0.014 C ATOM 39 C LIG 1 6.440 -1.600 -0.606 0.00 0.00 +0.075 C ATOM 40 C LIG 1 7.112 -0.410 -1.310 0.00 0.00 +0.014 C ATOM 41 C LIG 1 8.553 -0.181 -0.858 0.00 0.00 +0.023 C BRANCH 36 43 ATOM 42 C LIG 1 11.103 -0.428 1.192 0.00 0.00 +0.237 C ATOM 43 N LIG 1 9.966 0.311 1.130 0.00 0.00 -0.309 N ATOM 44 H LIG 1 10.165 1.274 1.378 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 12.147 0.113 1.541 0.00 0.00 -0.271 OA BRANCH 42 47 ATOM 46 C LIG 1 12.163 -2.613 0.868 0.00 0.00 +0.013 C ATOM 47 C LIG 1 11.054 -1.864 0.843 0.00 0.00 +0.059 C ENDBRANCH 42 47 ENDBRANCH 36 43 ENDBRANCH 32 39 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11