REMARK Name = BDB022636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.804 1.218 0.850 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.536 2.060 0.339 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.104 0.823 0.601 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.767 1.417 -0.479 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -4.049 1.080 -0.788 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -4.386 1.853 -1.882 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -3.216 2.625 -2.129 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.697 0.151 -0.043 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -4.050 -0.379 0.962 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -2.222 2.369 -1.270 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.749 -0.061 1.306 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.689 1.867 -2.622 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.513 1.445 -4.082 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -6.371 3.234 -2.536 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.618 -1.321 1.768 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.937 -1.783 2.358 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.831 -2.075 1.500 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -7.076 -1.192 1.505 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -8.328 -2.041 1.296 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.082 -3.249 0.572 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.087 -3.092 -0.434 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -5.723 -2.909 0.219 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.210 1.074 2.158 0.00 0.00 +0.140 C BRANCH 23 26 ATOM 24 C LIG 1 3.507 1.062 1.231 0.00 0.00 +0.036 A ATOM 25 C LIG 1 2.148 0.718 1.310 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.246 1.462 2.094 0.00 0.00 -0.026 A ATOM 27 C LIG 1 1.727 2.565 2.805 0.00 0.00 +0.043 A ATOM 28 C LIG 1 3.074 2.899 2.729 0.00 0.00 +0.125 A ATOM 29 F LIG 1 3.522 3.957 3.419 0.00 0.00 -0.205 F ATOM 30 C LIG 1 3.965 2.161 1.954 0.00 0.00 +0.061 A BRANCH 24 32 ATOM 31 C LIG 1 5.681 0.404 0.162 0.00 0.00 +0.222 C ATOM 32 N LIG 1 4.324 0.253 0.413 0.00 0.00 -0.285 N ATOM 33 H LIG 1 3.854 -0.509 -0.060 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 6.392 1.302 0.594 0.00 0.00 -0.275 OA BRANCH 31 38 ATOM 35 C LIG 1 9.753 -1.536 0.033 0.00 0.00 +0.239 C ATOM 36 N LIG 1 8.401 -1.425 -0.195 0.00 0.00 -0.297 N ATOM 37 C LIG 1 7.705 -0.503 -1.087 0.00 0.00 +0.120 C ATOM 38 C LIG 1 6.217 -0.676 -0.777 0.00 0.00 +0.094 C ATOM 39 C LIG 1 6.147 -2.075 -0.157 0.00 0.00 +0.033 C ATOM 40 C LIG 1 7.463 -2.196 0.595 0.00 0.00 +0.109 C ATOM 41 O LIG 1 10.220 -2.306 0.869 0.00 0.00 -0.271 OA BRANCH 35 43 ATOM 42 C LIG 1 11.969 -0.694 -0.612 0.00 0.00 +0.013 C ATOM 43 C LIG 1 10.643 -0.682 -0.803 0.00 0.00 +0.060 C ENDBRANCH 35 43 ENDBRANCH 31 38 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9