REMARK Name = BDB058531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.967 -0.098 0.396 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.894 0.621 0.874 0.00 0.00 -0.285 N ATOM 3 C LIG 1 -0.469 0.181 0.570 0.00 0.00 +0.202 C ATOM 4 C LIG 1 -1.375 1.002 1.512 0.00 0.00 +0.204 C ATOM 5 C LIG 1 -0.448 1.267 2.697 0.00 0.00 +0.066 C ATOM 6 C LIG 1 0.904 1.502 2.030 0.00 0.00 +0.112 C ATOM 7 O LIG 1 1.800 -1.150 -0.234 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.872 0.377 -0.903 0.00 0.00 +0.238 C ATOM 9 N LIG 1 -2.052 -0.257 -1.238 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -2.479 -0.907 -0.593 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.234 1.057 -1.704 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.621 -0.176 -2.574 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.106 -0.476 -2.481 0.00 0.00 -0.024 A ATOM 14 C LIG 1 -4.641 -1.707 -2.906 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -6.018 -1.944 -2.768 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.852 -0.984 -2.194 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.322 0.226 -1.758 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -3.783 -2.758 -3.568 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -2.290 -2.567 -3.317 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -4.959 0.479 -1.901 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -1.891 -1.113 -3.549 0.00 0.00 +0.027 C ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 3.395 0.469 0.621 0.00 0.00 +0.164 C BRANCH 22 24 ATOM 23 C LIG 1 4.361 -1.292 2.052 0.00 0.00 +0.230 C ATOM 24 N LIG 1 4.250 -0.709 0.803 0.00 0.00 -0.302 N ATOM 25 H LIG 1 4.263 -1.351 0.018 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 3.900 -0.780 3.072 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 5.064 -2.669 2.046 0.00 0.00 +0.137 C ATOM 28 C LIG 1 3.987 -3.741 1.881 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 6.514 -4.073 3.444 0.00 0.00 +0.101 C ATOM 30 N LIG 1 5.864 -2.787 3.279 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 5.262 -2.578 4.079 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 3.890 1.380 -0.547 0.00 0.00 -0.011 C ATOM 33 C LIG 1 3.825 0.680 -1.917 0.00 0.00 +0.013 C ATOM 34 C LIG 1 3.049 2.670 -0.618 0.00 0.00 +0.013 C ATOM 35 C LIG 1 5.355 1.797 -0.284 0.00 0.00 +0.013 C ENDBRANCH 22 32 ENDBRANCH 1 22 BRANCH 4 36 ATOM 36 O LIG 1 -1.720 2.259 0.919 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.961 2.767 1.176 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -3.431 3.675 0.225 0.00 0.00 +0.045 A ATOM 39 C LIG 1 -4.685 4.269 0.371 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -5.471 3.965 1.480 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.997 3.076 2.444 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -3.741 2.481 2.296 0.00 0.00 +0.045 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 9