REMARK Name = BDB063421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.969 0.995 0.188 0.00 0.00 -0.284 N ATOM 2 H LIG 1 1.660 0.674 0.853 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 3.697 2.084 -1.800 0.00 0.00 +0.131 A ATOM 4 N LIG 1 2.967 1.550 -0.804 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 1.633 1.558 -0.896 0.00 0.00 +0.222 A ATOM 6 N LIG 1 0.978 2.067 -1.944 0.00 0.00 -0.210 NA ATOM 7 C LIG 1 1.708 2.592 -2.957 0.00 0.00 +0.150 A ATOM 8 C LIG 1 3.088 2.619 -2.918 0.00 0.00 +0.076 A BRANCH 7 9 ATOM 9 C LIG 1 0.998 3.164 -4.169 0.00 0.00 +0.434 C ATOM 10 F LIG 1 1.381 2.558 -5.330 0.00 0.00 -0.164 F ATOM 11 F LIG 1 -0.360 3.061 -4.125 0.00 0.00 -0.164 F ATOM 12 F LIG 1 1.266 4.491 -4.346 0.00 0.00 -0.164 F ENDBRANCH 7 9 BRANCH 3 13 ATOM 13 N LIG 1 5.119 2.070 -1.720 0.00 0.00 -0.288 N ATOM 14 C LIG 1 5.653 3.433 -1.591 0.00 0.00 +0.137 C BRANCH 13 22 ATOM 15 C LIG 1 7.879 -3.490 0.962 0.00 0.00 +0.066 C ATOM 16 C LIG 1 7.893 -2.015 0.805 0.00 0.00 +0.044 A ATOM 17 N LIG 1 8.829 -1.202 1.399 0.00 0.00 -0.270 N ATOM 18 C LIG 1 9.923 -1.618 2.248 0.00 0.00 +0.172 C ATOM 19 N LIG 1 8.667 0.114 1.149 0.00 0.00 -0.171 NA ATOM 20 C LIG 1 7.595 0.183 0.345 0.00 0.00 +0.095 A ATOM 21 C LIG 1 6.979 1.309 -0.234 0.00 0.00 +0.053 A ATOM 22 C LIG 1 5.843 1.035 -1.041 0.00 0.00 +0.037 A ATOM 23 C LIG 1 5.403 -0.332 -1.239 0.00 0.00 +0.024 A ATOM 24 C LIG 1 5.998 -1.484 -0.674 0.00 0.00 +0.013 A ATOM 25 C LIG 1 7.091 -1.143 0.109 0.00 0.00 +0.023 A ENDBRANCH 13 22 ENDBRANCH 3 13 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.373 0.764 0.499 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -0.683 0.180 1.738 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -2.006 -0.073 2.116 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.057 0.247 1.252 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -2.769 0.848 0.024 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -1.439 1.098 -0.344 0.00 0.00 +0.024 A BRANCH 29 32 ATOM 32 C LIG 1 -4.449 -0.045 1.691 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -5.353 -0.316 0.685 0.00 0.00 -0.252 N ATOM 34 H LIG 1 -5.077 -0.379 -0.285 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 -4.717 -0.059 2.891 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -6.667 -0.608 0.943 0.00 0.00 +0.201 A ATOM 37 N LIG 1 -7.218 -0.621 2.198 0.00 0.00 -0.326 N ATOM 38 H LIG 1 -6.697 -0.423 3.044 0.00 0.00 +0.169 HD ATOM 39 C LIG 1 -8.541 -0.956 2.087 0.00 0.00 +0.068 A ATOM 40 C LIG 1 -8.741 -1.132 0.718 0.00 0.00 +0.103 A ATOM 41 C LIG 1 -10.025 -1.490 0.260 0.00 0.00 +0.064 A ATOM 42 C LIG 1 -11.053 -1.658 1.207 0.00 0.00 +0.015 A ATOM 43 C LIG 1 -10.814 -1.472 2.572 0.00 0.00 +0.003 A ATOM 44 C LIG 1 -9.547 -1.115 3.042 0.00 0.00 +0.028 A ATOM 45 N LIG 1 -7.558 -0.908 0.027 0.00 0.00 -0.214 NA BRANCH 41 46 ATOM 46 C LIG 1 -10.324 -1.696 -1.177 0.00 0.00 +0.244 C ATOM 47 O LIG 1 -11.439 -2.034 -1.559 0.00 0.00 -0.270 OA ATOM 48 N LIG 1 -9.309 -1.496 -2.067 0.00 0.00 -0.325 N ATOM 49 H LIG 1 -8.376 -1.244 -1.751 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 -9.481 -1.653 -3.048 0.00 0.00 +0.145 HD ENDBRANCH 41 46 ENDBRANCH 33 36 ENDBRANCH 29 32 ENDBRANCH 1 26 TORSDOF 8