REMARK Name = BDB044331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.130 2.148 -0.850 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.772 0.630 -1.224 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.680 0.940 -2.185 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.746 0.974 -0.358 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.578 0.415 0.723 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.591 -0.577 -1.004 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.046 -1.771 -1.820 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 0.588 -2.187 -1.518 0.00 0.00 -0.009 C ATOM 9 C LIG 1 0.095 -3.171 -2.599 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.171 -3.892 -2.156 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -0.934 -4.740 -0.907 0.00 0.00 +0.000 C ATOM 12 C LIG 1 0.255 -4.269 -0.071 0.00 0.00 +0.000 C ATOM 13 C LIG 1 0.401 -2.752 -0.093 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.062 -0.227 -1.372 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 4.449 0.956 -0.644 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 3.616 1.418 -0.425 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 5.058 -1.358 -1.069 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 6.510 -0.967 -1.357 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 7.606 -0.422 0.784 0.00 0.00 +0.213 C ATOM 20 N LIG 1 7.009 -0.013 -0.391 0.00 0.00 -0.315 N ATOM 21 H LIG 1 6.504 0.870 -0.370 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 7.920 -1.585 1.014 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 7.864 0.731 1.740 0.00 0.00 +0.098 C BRANCH 23 25 ATOM 24 C LIG 1 7.186 -0.344 3.930 0.00 0.00 +0.008 C ATOM 25 C LIG 1 8.332 0.283 3.133 0.00 0.00 -0.008 C ATOM 26 C LIG 1 8.903 1.475 3.903 0.00 0.00 +0.008 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -1.471 1.996 -0.303 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.570 2.281 0.672 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.346 1.077 -0.834 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -2.122 0.491 -1.894 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.580 0.788 0.038 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 -4.609 0.218 -0.823 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -4.380 -0.623 -1.336 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -5.498 1.017 -1.474 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -5.682 2.200 -1.239 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -6.117 0.285 -2.428 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.113 0.888 -3.291 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -7.573 -0.253 -4.212 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.321 1.385 -2.489 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -6.503 1.997 -4.155 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -3.167 -0.179 1.158 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -4.237 -0.350 2.211 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -4.361 0.582 3.250 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.356 0.434 4.217 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.237 -0.644 4.153 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.126 -1.573 3.120 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.131 -1.427 2.152 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 0.512 3.487 -0.463 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 0.627 3.685 1.013 0.00 0.00 +0.061 A ATOM 50 N LIG 1 -0.496 3.640 1.812 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 -0.059 3.814 3.038 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.297 3.974 3.069 0.00 0.00 -0.351 N ATOM 53 H LIG 1 1.857 4.113 3.898 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 1.751 3.901 1.780 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20