REMARK Name = BDB022613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.551 -1.495 1.674 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.953 -0.865 2.211 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.633 -0.851 1.103 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.897 0.461 1.515 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.942 1.165 0.996 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.900 2.403 1.608 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.772 2.320 2.471 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.748 0.589 0.070 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.467 -0.637 -0.291 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.150 1.137 2.418 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -3.419 -1.382 0.210 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.829 3.558 1.394 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.569 3.932 2.680 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -4.097 4.774 0.824 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -5.224 -1.295 -1.217 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -5.037 -2.290 -1.226 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.569 -0.885 -1.593 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -7.541 -1.193 -0.439 0.00 0.00 +0.053 C ATOM 19 C LIG 1 -8.966 -1.415 -0.931 0.00 0.00 +0.116 C ATOM 20 C LIG 1 -9.055 -2.594 -1.906 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -7.752 -2.861 -2.667 0.00 0.00 +0.004 C ATOM 22 C LIG 1 -6.957 -1.584 -2.909 0.00 0.00 +0.022 C BRANCH 19 23 ATOM 23 O LIG 1 -9.431 -0.238 -1.589 0.00 0.00 -0.392 OA ATOM 24 H LIG 1 -9.447 0.480 -0.930 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 -0.836 -2.550 0.993 0.00 0.00 +0.139 C BRANCH 25 28 ATOM 26 C LIG 1 2.425 -1.116 -0.385 0.00 0.00 +0.034 A ATOM 27 C LIG 1 1.486 -1.688 0.476 0.00 0.00 +0.028 A ATOM 28 C LIG 1 0.177 -1.962 0.040 0.00 0.00 -0.029 A ATOM 29 C LIG 1 -0.187 -1.640 -1.273 0.00 0.00 +0.005 A ATOM 30 C LIG 1 0.741 -1.067 -2.138 0.00 0.00 +0.002 A ATOM 31 C LIG 1 2.040 -0.808 -1.696 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 4.367 -1.040 1.200 0.00 0.00 +0.220 C ATOM 33 N LIG 1 3.754 -0.816 -0.020 0.00 0.00 -0.285 N ATOM 34 H LIG 1 4.313 -0.382 -0.741 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 3.848 -1.550 2.188 0.00 0.00 -0.275 OA BRANCH 32 39 ATOM 36 C LIG 1 8.425 0.486 0.854 0.00 0.00 +0.073 C ATOM 37 C LIG 1 8.178 -0.961 0.390 0.00 0.00 +0.023 C ATOM 38 C LIG 1 6.696 -1.310 0.230 0.00 0.00 +0.014 C ATOM 39 C LIG 1 5.826 -0.580 1.258 0.00 0.00 +0.075 C ATOM 40 C LIG 1 5.950 0.948 1.133 0.00 0.00 +0.014 C ATOM 41 C LIG 1 7.257 1.400 0.476 0.00 0.00 +0.023 C BRANCH 36 43 ATOM 42 C LIG 1 10.888 0.629 0.833 0.00 0.00 +0.237 C ATOM 43 N LIG 1 9.674 0.997 0.313 0.00 0.00 -0.309 N ATOM 44 H LIG 1 9.645 1.608 -0.490 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 11.033 -0.081 1.820 0.00 0.00 -0.271 OA BRANCH 42 47 ATOM 46 C LIG 1 12.150 1.524 -1.148 0.00 0.00 +0.013 C ATOM 47 C LIG 1 12.079 1.194 0.148 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