REMARK Name = BDB044556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.015 -2.568 -0.856 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.093 -1.712 -0.428 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.830 -2.142 0.139 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.042 -0.344 -0.437 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.034 0.268 -0.803 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 2.296 0.409 0.059 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 1.977 1.836 -0.104 0.00 0.00 -0.301 N ATOM 8 H LIG 1 1.052 2.049 -0.473 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 2.943 2.815 -0.057 0.00 0.00 +0.251 C ATOM 10 O LIG 1 4.112 2.566 0.219 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 2.405 4.225 -0.341 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 3.378 5.189 -0.704 0.00 0.00 -0.483 OA BRANCH 12 13 ATOM 13 C LIG 1 3.774 5.236 -2.011 0.00 0.00 +0.121 A ATOM 14 C LIG 1 3.447 4.319 -3.011 0.00 0.00 +0.045 A ATOM 15 C LIG 1 3.921 4.499 -4.315 0.00 0.00 +0.004 A ATOM 16 C LIG 1 4.726 5.595 -4.625 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.064 6.509 -3.631 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.594 6.323 -2.328 0.00 0.00 +0.045 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 2.620 0.068 1.518 0.00 0.00 +0.088 C BRANCH 19 20 ATOM 20 C LIG 1 3.542 -1.094 1.646 0.00 0.00 +0.061 A ATOM 21 N LIG 1 3.106 -2.370 1.366 0.00 0.00 -0.241 NA ATOM 22 C LIG 1 4.141 -3.148 1.602 0.00 0.00 +0.196 A ATOM 23 N LIG 1 5.228 -2.428 2.008 0.00 0.00 -0.351 N ATOM 24 H LIG 1 6.139 -2.803 2.239 0.00 0.00 +0.166 HD ATOM 25 C LIG 1 4.864 -1.112 2.033 0.00 0.00 +0.107 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 0.416 -4.056 -0.879 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 1.257 -4.450 -2.116 0.00 0.00 -0.009 C ATOM 28 C LIG 1 1.406 -5.976 -2.205 0.00 0.00 +0.003 C ATOM 29 C LIG 1 2.077 -6.406 -3.513 0.00 0.00 +0.000 C ATOM 30 C LIG 1 3.090 -5.392 -4.046 0.00 0.00 +0.000 C ATOM 31 C LIG 1 3.700 -4.565 -2.925 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.642 -3.777 -2.150 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 1 33 ATOM 33 C LIG 1 -1.319 -2.336 -0.025 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 O LIG 1 -2.362 -3.212 -0.477 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 -2.539 -2.992 -1.408 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -1.123 -2.540 1.478 0.00 0.00 +0.129 C BRANCH 36 39 ATOM 37 N LIG 1 -1.230 -0.168 2.083 0.00 0.00 -0.304 N ATOM 38 H LIG 1 -0.915 0.046 1.142 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -1.743 -1.428 2.306 0.00 0.00 +0.216 C ATOM 40 O LIG 1 -2.601 -1.643 3.159 0.00 0.00 -0.276 OA BRANCH 37 41 ATOM 41 C LIG 1 -1.653 0.991 2.884 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 C LIG 1 -2.937 1.606 2.276 0.00 0.00 +0.234 C ATOM 43 N LIG 1 -3.996 0.725 2.185 0.00 0.00 -0.302 N ATOM 44 H LIG 1 -3.914 -0.120 2.756 0.00 0.00 +0.150 HD ATOM 45 O LIG 1 -3.038 2.789 1.959 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 -5.343 1.227 1.941 0.00 0.00 +0.163 C BRANCH 46 47 ATOM 47 C LIG 1 -5.947 1.637 3.293 0.00 0.00 +0.231 C ATOM 48 O LIG 1 -5.743 1.040 4.346 0.00 0.00 -0.274 OA ATOM 49 N LIG 1 -6.809 2.700 3.260 0.00 0.00 -0.328 N ATOM 50 H LIG 1 -6.674 3.425 2.565 0.00 0.00 +0.145 HD ATOM 51 H LIG 1 -7.127 3.014 4.172 0.00 0.00 +0.145 HD ENDBRANCH 46 47 BRANCH 46 52 ATOM 52 C LIG 1 -6.258 0.173 1.304 0.00 0.00 +0.067 C BRANCH 52 53 ATOM 53 C LIG 1 -6.023 0.016 -0.181 0.00 0.00 -0.045 A ATOM 54 C LIG 1 -6.533 0.966 -1.079 0.00 0.00 +0.004 A ATOM 55 C LIG 1 -6.316 0.833 -2.451 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -5.596 -0.255 -2.939 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -5.091 -1.207 -2.057 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -5.295 -1.070 -0.682 0.00 0.00 +0.004 A ENDBRANCH 52 53 ENDBRANCH 46 52 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 59 ATOM 59 C LIG 1 -0.495 2.002 2.950 0.00 0.00 +0.034 C BRANCH 59 61 ATOM 60 C LIG 1 -0.642 2.566 5.436 0.00 0.00 +0.007 C ATOM 61 C LIG 1 -0.650 3.115 4.007 0.00 0.00 -0.015 C ATOM 62 C LIG 1 0.484 4.132 3.845 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 41 59 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 22