REMARK Name = BDB015821 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.254 -1.433 1.018 0.00 0.00 +0.106 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.709 -0.510 -0.226 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.163 -1.407 0.657 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.664 -2.267 0.853 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.061 0.394 -0.756 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.213 -0.724 -0.513 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 -3.303 1.269 0.456 0.00 0.00 +0.218 C ATOM 8 N LIG 1 -2.775 0.620 -0.640 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -2.356 1.200 -1.357 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -3.486 0.724 1.542 0.00 0.00 -0.275 OA BRANCH 7 11 ATOM 11 C LIG 1 -3.679 2.718 0.201 0.00 0.00 +0.131 C BRANCH 11 14 ATOM 12 C LIG 1 -7.471 2.610 -0.216 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -6.193 2.504 0.340 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -5.054 2.854 -0.408 0.00 0.00 -0.035 A ATOM 15 C LIG 1 -5.212 3.315 -1.721 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.486 3.425 -2.278 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.608 3.073 -1.526 0.00 0.00 +0.045 A BRANCH 12 19 ATOM 18 C LIG 1 -8.557 1.820 1.745 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -8.648 2.296 0.407 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 20 ATOM 20 C LIG 1 -2.434 -1.543 -1.805 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -1.935 -2.984 -1.661 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -3.917 -1.574 -2.197 0.00 0.00 +0.009 C ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 2.033 -2.474 0.166 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 O LIG 1 1.308 -3.715 0.153 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 1.909 -4.389 -0.213 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 2.255 -2.069 -1.304 0.00 0.00 +0.042 C BRANCH 26 27 ATOM 27 C LIG 1 3.111 -0.823 -1.526 0.00 0.00 +0.098 C BRANCH 27 28 ATOM 28 C LIG 1 4.553 -1.001 -1.090 0.00 0.00 +0.213 C ATOM 29 N LIG 1 5.302 0.147 -1.231 0.00 0.00 -0.315 N ATOM 30 H LIG 1 4.797 1.024 -1.308 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 5.008 -2.059 -0.670 0.00 0.00 -0.276 OA BRANCH 29 32 ATOM 32 C LIG 1 6.663 0.214 -0.726 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 C LIG 1 7.470 1.356 -1.349 0.00 0.00 +0.054 C BRANCH 33 34 ATOM 34 C LIG 1 6.906 2.723 -1.036 0.00 0.00 -0.046 A ATOM 35 C LIG 1 6.247 3.463 -2.028 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.706 4.716 -1.733 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.819 5.240 -0.447 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.475 4.515 0.545 0.00 0.00 +0.000 A ATOM 39 C LIG 1 7.018 3.262 0.253 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 1.430 -1.644 2.544 0.00 0.00 +0.060 C BRANCH 40 41 ATOM 41 C LIG 1 0.734 -2.835 3.163 0.00 0.00 -0.046 A ATOM 42 C LIG 1 1.399 -4.059 3.308 0.00 0.00 +0.004 A ATOM 43 C LIG 1 0.749 -5.155 3.878 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.569 -5.038 4.314 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -1.240 -3.824 4.181 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -0.592 -2.727 3.610 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 17