REMARK Name = BDB022675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.462 -1.054 -0.724 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.760 -1.037 -0.030 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.109 -2.070 0.852 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.210 -3.118 1.054 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.019 -3.131 0.390 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -1.353 -2.105 -0.494 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.384 -1.994 1.445 0.00 0.00 -0.284 N ATOM 8 H LIG 1 2.914 -1.144 1.263 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.005 -2.921 2.270 0.00 0.00 +0.240 C ATOM 10 O LIG 1 2.437 -3.861 2.825 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 4.502 -2.585 2.529 0.00 0.00 +0.188 C ATOM 12 N LIG 1 5.252 -2.300 1.270 0.00 0.00 -0.282 N ATOM 13 C LIG 1 5.180 -1.021 0.750 0.00 0.00 +0.240 C ATOM 14 O LIG 1 4.554 -0.134 1.342 0.00 0.00 -0.271 OA ATOM 15 C LIG 1 5.707 -3.495 0.546 0.00 0.00 +0.137 C ATOM 16 C LIG 1 6.369 -4.511 1.480 0.00 0.00 +0.179 C ATOM 17 O LIG 1 5.505 -4.851 2.563 0.00 0.00 -0.376 OA ATOM 18 C LIG 1 5.186 -3.692 3.351 0.00 0.00 +0.191 C BRANCH 13 19 ATOM 19 C LIG 1 5.809 -0.731 -0.567 0.00 0.00 +0.064 C ATOM 20 C LIG 1 5.926 0.546 -0.969 0.00 0.00 -0.007 C BRANCH 20 21 ATOM 21 C LIG 1 6.513 0.975 -2.279 0.00 0.00 +0.111 C BRANCH 21 22 ATOM 22 N LIG 1 5.495 1.462 -3.221 0.00 0.00 -0.305 NA ATOM 23 C LIG 1 4.897 2.725 -2.781 0.00 0.00 +0.104 C ATOM 24 C LIG 1 6.093 1.643 -4.550 0.00 0.00 +0.104 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 13 19 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 -0.797 0.036 -1.712 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 N LIG 1 -1.086 1.275 -1.035 0.00 0.00 -0.309 N ATOM 27 H LIG 1 -0.313 1.686 -0.516 0.00 0.00 +0.149 HD BRANCH 26 31 ATOM 28 C LIG 1 -3.267 3.972 1.912 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -3.576 2.961 1.023 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -2.389 2.586 0.461 0.00 0.00 -0.183 N ATOM 31 C LIG 1 -2.328 1.575 -0.509 0.00 0.00 +0.221 A ATOM 32 N LIG 1 -3.438 0.990 -0.853 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -4.621 1.393 -0.261 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -1.306 3.251 0.928 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -4.723 2.343 0.643 0.00 0.00 -0.195 NA ATOM 36 C LIG 1 -1.853 4.097 1.812 0.00 0.00 +0.141 A BRANCH 28 38 ATOM 37 C LIG 1 -3.928 4.536 4.260 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -4.213 4.751 2.773 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -4.181 6.242 2.432 0.00 0.00 +0.012 C ENDBRANCH 28 38 BRANCH 33 40 ATOM 40 N LIG 1 -5.781 0.770 -0.622 0.00 0.00 -0.310 N ATOM 41 H LIG 1 -6.546 1.037 -0.014 0.00 0.00 +0.149 HD BRANCH 40 42 ATOM 42 C LIG 1 -5.819 -0.590 -1.135 0.00 0.00 +0.077 C ATOM 43 C LIG 1 -5.640 -1.597 0.008 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -6.334 -2.921 -0.289 0.00 0.00 +0.161 C ATOM 45 O LIG 1 -6.351 -3.161 -1.691 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -7.203 -2.252 -2.394 0.00 0.00 +0.161 C ATOM 47 C LIG 1 -7.146 -0.827 -1.847 0.00 0.00 +0.050 C ENDBRANCH 40 42 ENDBRANCH 33 40 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 11