REMARK Name = BDB037630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.359 -1.904 -0.781 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.271 -1.073 -0.113 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.984 0.211 0.309 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -2.192 0.747 0.826 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.165 -0.178 0.752 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.371 0.817 0.130 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.379 -0.357 0.209 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.577 -1.290 0.255 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.987 -1.462 -0.813 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.825 -1.941 -1.584 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.399 2.098 1.387 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.679 2.647 1.381 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.919 3.987 1.849 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.389 4.277 1.745 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -6.059 3.036 1.219 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.710 4.279 3.088 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.910 2.091 0.768 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.446 2.737 1.838 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.824 2.064 -0.707 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.764 2.050 -1.868 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.332 -2.537 0.322 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.317 -2.658 -0.844 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.109 -3.951 -0.728 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.773 -4.026 0.532 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.866 -4.020 1.633 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.073 -2.722 1.658 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 2.768 0.057 -0.006 0.00 0.00 -0.303 N ATOM 28 H LIG 1 2.991 0.350 -0.951 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 3.792 -0.544 0.697 0.00 0.00 +0.214 C ATOM 30 O LIG 1 3.609 -1.272 1.667 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 5.160 -0.188 0.158 0.00 0.00 +0.100 C BRANCH 31 32 ATOM 32 C LIG 1 6.272 -0.858 0.961 0.00 0.00 +0.047 C BRANCH 32 33 ATOM 33 C LIG 1 7.623 -0.507 0.441 0.00 0.00 -0.009 A ATOM 34 C LIG 1 8.438 0.540 0.820 0.00 0.00 +0.111 A ATOM 35 N LIG 1 9.567 0.442 0.061 0.00 0.00 -0.274 N ATOM 36 C LIG 1 10.718 1.310 0.098 0.00 0.00 +0.172 C ATOM 37 N LIG 1 9.546 -0.593 -0.796 0.00 0.00 -0.180 NA ATOM 38 C LIG 1 8.368 -1.175 -0.558 0.00 0.00 +0.138 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 39 ATOM 39 C LIG 1 0.491 1.588 -1.177 0.00 0.00 -0.001 C ATOM 40 C LIG 1 1.490 2.711 -1.328 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.022 3.021 -1.268 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 -1.048 -2.373 -3.111 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -0.712 -2.948 -1.741 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9