REMARK Name = BDB044335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.196 -0.284 2.497 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.852 -0.220 1.141 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.941 0.714 1.522 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.389 -0.818 1.295 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.795 -1.723 0.569 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.707 -0.547 -0.013 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 1.163 0.163 -1.278 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 1.878 -0.130 -2.615 0.00 0.00 -0.009 C ATOM 9 C LIG 1 1.783 -1.608 -3.048 0.00 0.00 +0.003 C ATOM 10 C LIG 1 0.654 -1.852 -4.043 0.00 0.00 +0.000 C ATOM 11 C LIG 1 0.842 -1.042 -5.326 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.568 0.285 -5.104 0.00 0.00 +0.000 C ATOM 13 C LIG 1 1.327 0.824 -3.700 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.199 -0.264 0.331 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 4.028 -1.013 -0.554 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 4.877 -1.170 -0.087 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.570 1.230 0.291 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 4.915 1.563 0.944 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 6.784 0.286 -0.068 0.00 0.00 +0.213 C ATOM 20 N LIG 1 6.045 1.442 0.045 0.00 0.00 -0.315 N ATOM 21 H LIG 1 6.238 2.206 -0.590 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 6.509 -0.735 0.556 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 7.910 0.392 -1.077 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 8.888 -0.784 -1.028 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 10.662 0.362 0.408 0.00 0.00 +0.007 C ATOM 26 C LIG 1 9.754 -0.857 0.246 0.00 0.00 -0.017 C ATOM 27 C LIG 1 10.603 -2.131 0.217 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -2.619 -0.386 2.203 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -3.018 -1.318 2.310 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.223 0.513 1.353 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.652 1.530 0.956 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.634 0.107 0.893 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -5.318 1.312 0.438 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -4.877 1.853 -0.294 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -6.038 2.077 1.304 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -6.380 1.738 2.424 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.284 3.271 0.719 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.030 4.298 1.420 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -8.460 3.838 1.724 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -6.294 4.758 2.683 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.094 5.475 0.434 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -4.503 -0.935 -0.229 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -5.804 -1.648 -0.515 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -6.712 -1.131 -1.448 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -7.920 -1.786 -1.697 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -8.231 -2.960 -1.014 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -7.337 -3.480 -0.080 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -6.129 -2.827 0.170 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -0.806 -1.044 3.772 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -1.120 -2.511 3.719 0.00 0.00 +0.051 A ATOM 51 N LIG 1 -2.448 -2.904 3.593 0.00 0.00 -0.252 NA ATOM 52 C LIG 1 -2.516 -4.217 3.554 0.00 0.00 +0.156 A ATOM 53 S LIG 1 -1.026 -5.056 3.663 0.00 0.00 -0.084 S ATOM 54 C LIG 1 -0.211 -3.552 3.770 0.00 0.00 +0.070 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21