REMARK Name = BDB022618 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.547 -0.358 0.491 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -1.933 -1.686 0.276 0.00 0.00 -0.183 N ATOM 3 C LIG 1 -3.200 -1.996 -0.122 0.00 0.00 +0.166 A ATOM 4 C LIG 1 -3.228 -3.372 -0.245 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -1.908 -3.774 0.098 0.00 0.00 +0.141 A ATOM 6 N LIG 1 -4.105 -1.005 -0.309 0.00 0.00 -0.195 NA ATOM 7 C LIG 1 -3.706 0.224 -0.103 0.00 0.00 +0.220 A ATOM 8 N LIG 1 -1.107 -2.749 0.412 0.00 0.00 -0.170 NA ATOM 9 N LIG 1 -2.432 0.577 0.296 0.00 0.00 -0.181 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -4.369 -4.255 -0.649 0.00 0.00 +0.018 C ATOM 11 C LIG 1 -5.540 -4.160 0.330 0.00 0.00 +0.012 C ATOM 12 C LIG 1 -4.836 -3.968 -2.078 0.00 0.00 +0.012 C ENDBRANCH 4 10 BRANCH 1 13 ATOM 13 N LIG 1 -0.247 -0.126 0.893 0.00 0.00 -0.309 N ATOM 14 H LIG 1 0.359 -0.942 0.802 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 0.399 1.145 0.667 0.00 0.00 +0.139 C BRANCH 15 18 ATOM 16 C LIG 1 4.189 0.874 1.065 0.00 0.00 +0.034 A ATOM 17 C LIG 1 2.914 0.917 0.494 0.00 0.00 +0.028 A ATOM 18 C LIG 1 1.773 1.123 1.291 0.00 0.00 -0.029 A ATOM 19 C LIG 1 1.923 1.269 2.676 0.00 0.00 +0.005 A ATOM 20 C LIG 1 3.189 1.228 3.253 0.00 0.00 +0.002 A ATOM 21 C LIG 1 4.315 1.032 2.451 0.00 0.00 +0.023 A BRANCH 16 23 ATOM 22 C LIG 1 5.513 0.523 -1.036 0.00 0.00 +0.222 C ATOM 23 N LIG 1 5.378 0.672 0.332 0.00 0.00 -0.285 N ATOM 24 H LIG 1 6.225 0.653 0.886 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 4.601 0.552 -1.859 0.00 0.00 -0.275 OA BRANCH 22 29 ATOM 26 C LIG 1 10.290 1.546 -0.678 0.00 0.00 +0.239 C ATOM 27 N LIG 1 9.155 0.783 -0.825 0.00 0.00 -0.297 N ATOM 28 C LIG 1 7.889 1.428 -1.137 0.00 0.00 +0.120 C ATOM 29 C LIG 1 6.939 0.294 -1.512 0.00 0.00 +0.094 C ATOM 30 C LIG 1 7.594 -0.961 -0.932 0.00 0.00 +0.033 C ATOM 31 C LIG 1 9.079 -0.654 -1.029 0.00 0.00 +0.109 C ATOM 32 O LIG 1 10.291 2.773 -0.722 0.00 0.00 -0.271 OA BRANCH 26 34 ATOM 33 C LIG 1 11.839 0.128 0.606 0.00 0.00 +0.013 C ATOM 34 C LIG 1 11.575 0.832 -0.502 0.00 0.00 +0.060 C ENDBRANCH 26 34 ENDBRANCH 22 29 ENDBRANCH 16 23 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 N LIG 1 -4.555 1.280 -0.267 0.00 0.00 -0.310 N ATOM 36 H LIG 1 -4.185 2.135 0.130 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 -6.000 1.148 -0.292 0.00 0.00 +0.075 C ATOM 38 C LIG 1 -6.617 2.392 -0.962 0.00 0.00 +0.040 C ATOM 39 C LIG 1 -7.988 2.774 -0.381 0.00 0.00 +0.052 C ATOM 40 C LIG 1 -8.783 1.533 0.028 0.00 0.00 +0.018 C ATOM 41 C LIG 1 -8.060 0.739 1.120 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -6.543 0.942 1.123 0.00 0.00 +0.022 C BRANCH 39 43 ATOM 43 N LIG 1 -8.730 3.589 -1.342 0.00 0.00 -0.327 NA ATOM 44 H LIG 1 -9.643 3.832 -0.956 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -8.920 3.048 -2.186 0.00 0.00 +0.118 HD ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 35 TORSDOF 10