REMARK Name = BDB044096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.052 0.694 0.623 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.420 -0.102 0.119 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.307 0.937 0.469 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.960 1.608 1.264 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.914 0.324 -0.813 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.368 0.211 -0.721 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.880 1.088 -0.674 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.954 -0.898 -0.151 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.301 -1.883 0.199 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.490 -0.840 -0.017 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.951 -2.208 0.194 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.298 -2.900 0.547 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.218 -2.607 -0.083 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -8.087 -1.877 -0.535 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.346 -3.916 0.224 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.622 -4.589 0.073 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.080 -4.610 -1.389 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.682 -3.977 0.996 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.358 -6.034 0.523 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -5.931 0.075 1.139 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.007 1.532 0.755 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.933 1.968 -0.206 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.970 3.307 -0.595 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.092 4.223 -0.022 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.187 3.805 0.952 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.147 2.467 1.342 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.466 1.078 -2.077 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.162 2.374 -2.349 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -2.666 2.696 -3.588 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -2.643 2.119 -4.417 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.205 3.947 -3.511 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.076 4.449 -2.308 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.446 3.479 -1.573 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.764 1.108 1.835 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.041 0.252 2.095 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 2.496 0.504 3.430 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.191 -0.163 3.621 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.183 0.509 1.109 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 4.306 -0.488 1.296 0.00 0.00 +0.216 C ATOM 40 N LIG 1 5.184 -0.533 0.233 0.00 0.00 -0.304 N ATOM 41 H LIG 1 5.206 0.274 -0.383 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.438 -1.173 2.307 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 6.438 -1.269 0.356 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 7.508 -0.248 0.788 0.00 0.00 +0.233 C ATOM 45 N LIG 1 8.298 -0.634 1.847 0.00 0.00 -0.312 N ATOM 46 H LIG 1 7.992 -1.429 2.403 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 7.675 0.824 0.203 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 9.278 0.264 2.444 0.00 0.00 +0.129 C BRANCH 48 49 ATOM 49 C LIG 1 10.648 0.179 1.795 0.00 0.00 +0.216 C BRANCH 49 50 ATOM 50 S LIG 1 10.995 1.510 0.656 0.00 0.00 +0.081 S ATOM 51 O LIG 1 10.455 2.750 1.170 0.00 0.00 -0.147 OA ATOM 52 O LIG 1 12.376 1.390 0.243 0.00 0.00 -0.147 OA BRANCH 50 53 ATOM 53 O LIG 1 10.069 1.040 -0.580 0.00 0.00 -0.254 OA ATOM 54 H LIG 1 9.126 1.294 -0.404 0.00 0.00 +0.244 HD ENDBRANCH 50 53 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.860 -1.898 -0.978 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 5.888 -2.965 -1.520 0.00 0.00 -0.015 C ATOM 57 C LIG 1 5.743 -4.159 -0.573 0.00 0.00 +0.007 C ATOM 58 C LIG 1 6.365 -3.451 -2.891 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 43 55 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 1.002 2.639 1.971 0.00 0.00 +0.028 C BRANCH 59 61 ATOM 60 C LIG 1 1.885 3.238 -0.378 0.00 0.00 +0.007 C ATOM 61 C LIG 1 0.877 3.543 0.727 0.00 0.00 -0.015 C ATOM 62 C LIG 1 1.025 5.010 1.149 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 25