REMARK Name = BDB022902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.142 -0.604 1.351 0.00 0.00 +0.216 A ATOM 2 N LIG 1 1.876 -0.313 1.015 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.909 -0.726 1.858 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -0.532 -0.407 1.541 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.410 -1.551 1.831 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.205 -2.250 3.126 0.00 0.00 +0.078 C ATOM 7 C LIG 1 0.037 -1.778 3.926 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -2.447 -2.125 4.016 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -2.263 -2.146 0.902 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -2.788 -3.236 1.145 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.171 -1.408 3.029 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.496 -1.635 3.296 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.489 -1.246 2.475 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -2.585 -1.400 -0.404 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.470 -0.166 -0.098 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.967 -0.542 0.034 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.474 -1.379 -1.064 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.898 -1.660 -0.877 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.714 -2.629 -1.158 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.236 -2.349 -1.428 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -3.202 0.989 -1.062 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -2.439 2.088 -0.628 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -2.160 3.155 -1.486 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.640 3.142 -2.792 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.399 2.065 -3.239 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.677 0.998 -2.381 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 4.184 -0.238 0.518 0.00 0.00 -0.308 N ATOM 28 H LIG 1 5.031 -0.245 1.079 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.983 1.036 -0.156 0.00 0.00 +0.161 C BRANCH 29 35 ATOM 30 C LIG 1 7.576 2.731 -3.399 0.00 0.00 +0.065 C ATOM 31 C LIG 1 6.753 2.325 -2.236 0.00 0.00 +0.036 A ATOM 32 N LIG 1 7.180 2.408 -0.935 0.00 0.00 -0.271 N ATOM 33 C LIG 1 8.462 2.882 -0.466 0.00 0.00 +0.172 C ATOM 34 N LIG 1 6.270 1.978 -0.042 0.00 0.00 -0.175 NA ATOM 35 C LIG 1 5.223 1.604 -0.795 0.00 0.00 +0.080 A ATOM 36 C LIG 1 5.479 1.802 -2.171 0.00 0.00 +0.049 A ENDBRANCH 29 35 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 5