REMARK Name = BDB044228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.909 -0.745 -0.319 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.481 -1.275 -0.058 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.277 -2.028 -0.704 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.464 -0.424 0.305 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.632 0.541 1.049 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.895 -1.043 0.271 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.539 -2.429 0.507 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.968 -2.417 1.085 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.053 -1.649 2.418 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.205 -2.097 3.321 0.00 0.00 +0.000 C ATOM 11 C LIG 1 7.370 -2.664 2.523 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.951 -3.883 1.701 0.00 0.00 +0.000 C ATOM 13 C LIG 1 5.486 -3.852 1.259 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.616 -0.244 -0.863 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 3.287 -0.810 -2.146 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 4.052 -0.637 -2.726 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.316 1.277 -0.819 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 3.915 1.836 0.351 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 4.860 1.985 0.183 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 3.831 2.018 -2.068 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 2.217 3.989 -1.878 0.00 0.00 +0.007 C ATOM 22 C LIG 1 3.677 3.553 -2.014 0.00 0.00 -0.015 C ATOM 23 C LIG 1 4.287 4.178 -3.272 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.898 0.040 0.414 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.536 0.704 1.097 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -3.240 -0.244 0.369 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -3.704 -1.152 -0.323 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.127 0.622 1.283 0.00 0.00 +0.165 C BRANCH 28 29 ATOM 29 N LIG 1 -5.425 0.739 0.611 0.00 0.00 -0.288 N ATOM 30 H LIG 1 -5.751 -0.145 0.240 0.00 0.00 +0.151 HD ATOM 31 C LIG 1 -5.638 1.772 -0.265 0.00 0.00 +0.303 C ATOM 32 N LIG 1 -6.829 1.701 -0.956 0.00 0.00 -0.283 N ATOM 33 C LIG 1 -7.101 2.700 -1.990 0.00 0.00 +0.124 C ATOM 34 C LIG 1 -8.069 2.172 -3.062 0.00 0.00 +0.100 C ATOM 35 N LIG 1 -9.350 1.649 -2.556 0.00 0.00 -0.313 NA ATOM 36 H LIG 1 -10.081 2.350 -2.676 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 -9.280 1.274 -1.135 0.00 0.00 +0.100 C ATOM 38 C LIG 1 -7.907 0.744 -0.686 0.00 0.00 +0.124 C ATOM 39 O LIG 1 -4.834 2.688 -0.411 0.00 0.00 -0.253 OA ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 -4.295 -0.053 2.651 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -3.023 -0.086 3.465 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -2.310 -1.284 3.618 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -1.110 -1.305 4.329 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.612 -0.133 4.893 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.317 1.061 4.753 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.518 1.085 4.043 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.907 -0.394 -1.820 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 -0.465 -1.531 -2.680 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.801 -1.651 -3.200 0.00 0.00 -0.348 N ATOM 50 H LIG 1 1.593 -1.040 -3.024 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.846 -2.819 -3.907 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -0.311 -3.438 -3.890 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 -1.139 -2.641 -3.143 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 17