REMARK Name = BDB022624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.711 -1.302 -0.032 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.277 -1.329 -0.955 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.068 -1.060 -0.048 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.713 -1.072 -1.291 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.054 -0.849 -1.390 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.346 -0.916 -2.739 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.087 -1.169 -3.351 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.783 -0.625 -0.270 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.145 -0.614 0.872 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.082 -1.263 -2.473 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.787 -0.822 1.010 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.687 -0.745 -3.387 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.784 0.589 -4.130 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.023 -1.905 -4.323 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.796 -0.405 2.056 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.201 -0.685 2.829 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -6.217 -0.682 2.227 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.072 0.462 1.687 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.552 0.128 1.853 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.813 -0.753 2.948 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.962 -0.510 4.061 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.527 -0.894 3.717 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.155 -0.899 1.049 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.076 1.311 -0.034 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.326 0.199 0.354 0.00 0.00 +0.028 A ATOM 26 C LIG 1 0.955 0.315 0.642 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.336 1.567 0.529 0.00 0.00 +0.005 A ATOM 28 C LIG 1 1.074 2.681 0.137 0.00 0.00 +0.002 A ATOM 29 C LIG 1 2.436 2.553 -0.140 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.296 0.167 -0.307 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.461 1.275 -0.315 0.00 0.00 -0.284 N ATOM 32 H LIG 1 4.865 2.163 -0.580 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 4.924 -0.994 -0.156 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 8.032 -1.270 0.766 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.781 -0.567 -0.413 0.00 0.00 -0.286 N ATOM 36 C LIG 1 6.787 0.508 -0.596 0.00 0.00 +0.162 C ATOM 37 C LIG 1 7.350 1.792 0.034 0.00 0.00 +0.032 C ATOM 38 C LIG 1 8.886 1.861 -0.094 0.00 0.00 +0.004 C ATOM 39 C LIG 1 9.414 1.065 -1.295 0.00 0.00 +0.019 C ATOM 40 C LIG 1 8.932 -0.400 -1.300 0.00 0.00 +0.109 C ATOM 41 O LIG 1 9.012 -2.006 0.894 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 7.213 -1.883 3.001 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.108 -1.095 1.922 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9