REMARK Name = BDB044624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.042 -0.463 -0.222 0.00 0.00 -0.299 N ATOM 2 H LIG 1 0.631 -1.221 0.313 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.177 0.664 -0.148 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -1.175 0.508 -0.515 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.980 1.646 -0.363 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -3.330 1.571 -0.693 0.00 0.00 +0.074 A ATOM 7 C LIG 1 -3.907 0.398 -1.183 0.00 0.00 +0.123 A ATOM 8 C LIG 1 -3.106 -0.728 -1.350 0.00 0.00 +0.046 A ATOM 9 N LIG 1 -1.504 2.811 0.087 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.200 2.853 0.381 0.00 0.00 +0.223 A ATOM 11 C LIG 1 -1.753 -0.681 -1.020 0.00 0.00 +0.017 A ATOM 12 N LIG 1 0.663 1.840 0.289 0.00 0.00 -0.220 NA BRANCH 7 13 ATOM 13 O LIG 1 -5.214 0.220 -1.538 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.153 1.271 -1.300 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -6.657 1.260 0.144 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -7.450 -0.010 0.491 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 -8.716 -0.143 -0.251 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 -9.678 0.915 0.107 0.00 0.00 +0.084 C ATOM 19 C LIG 1 -11.120 0.536 -0.225 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -11.562 -0.701 0.555 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -10.392 -1.623 0.891 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -9.274 -1.500 -0.141 0.00 0.00 +0.084 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 26 ATOM 23 C LIG 1 5.284 -0.648 -0.123 0.00 0.00 +0.035 A ATOM 24 C LIG 1 4.501 -1.710 0.341 0.00 0.00 +0.025 A ATOM 25 C LIG 1 3.103 -1.633 0.309 0.00 0.00 +0.025 A ATOM 26 C LIG 1 2.453 -0.482 -0.156 0.00 0.00 +0.032 A ATOM 27 C LIG 1 3.246 0.561 -0.644 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.646 0.487 -0.618 0.00 0.00 +0.025 A BRANCH 23 31 ATOM 29 O LIG 1 7.464 0.970 -1.353 0.00 0.00 -0.252 OA ATOM 30 C LIG 1 7.642 0.035 -0.585 0.00 0.00 +0.304 C ATOM 31 N LIG 1 6.682 -0.787 -0.037 0.00 0.00 -0.269 N ATOM 32 H LIG 1 7.033 -1.658 0.333 0.00 0.00 +0.156 HD ATOM 33 N LIG 1 8.899 -0.344 -0.158 0.00 0.00 -0.295 N ATOM 34 H LIG 1 8.935 -0.684 0.792 0.00 0.00 +0.151 HD BRANCH 33 35 ATOM 35 C LIG 1 10.045 0.426 -0.587 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 C LIG 1 11.305 -0.096 0.049 0.00 0.00 -0.030 A ATOM 37 C LIG 1 11.914 0.600 1.103 0.00 0.00 +0.005 A ATOM 38 C LIG 1 13.070 0.104 1.707 0.00 0.00 +0.000 A ATOM 39 C LIG 1 13.627 -1.095 1.266 0.00 0.00 +0.000 A ATOM 40 C LIG 1 13.027 -1.801 0.225 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.870 -1.306 -0.380 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 23 31 ENDBRANCH 1 26 TORSDOF 10