REMARK Name = BDB021391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.663 -1.760 3.397 0.00 0.00 +0.017 C ATOM 2 C LIG 1 -0.552 -1.448 1.891 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -1.694 -0.518 1.493 0.00 0.00 -0.027 A ATOM 4 C LIG 1 -1.514 0.875 1.569 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.567 1.744 1.253 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -3.806 1.240 0.849 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -4.009 -0.139 0.753 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -0.223 1.467 2.024 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -0.160 2.665 2.282 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 0.865 0.607 2.131 0.00 0.00 -0.294 N ATOM 11 C LIG 1 -2.956 -1.004 1.099 0.00 0.00 +0.016 A ATOM 12 C LIG 1 0.790 -0.742 1.588 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -0.550 -2.780 1.112 0.00 0.00 +0.017 C ENDROOT BRANCH 7 14 ATOM 14 C LIG 1 -5.293 -0.714 0.349 0.00 0.00 +0.159 A ATOM 15 N LIG 1 -6.102 -0.294 -0.685 0.00 0.00 -0.242 N ATOM 16 N LIG 1 -7.218 -1.037 -0.778 0.00 0.00 -0.158 NA ATOM 17 C LIG 1 -7.020 -1.925 0.194 0.00 0.00 +0.245 A ATOM 18 N LIG 1 -5.859 -1.781 0.894 0.00 0.00 -0.215 NA BRANCH 15 19 ATOM 19 C LIG 1 -5.824 0.796 -1.648 0.00 0.00 +0.110 C ATOM 20 C LIG 1 -5.987 0.600 -3.139 0.00 0.00 +0.029 C ATOM 21 C LIG 1 -4.618 0.793 -2.560 0.00 0.00 +0.029 C ENDBRANCH 15 19 ENDBRANCH 7 14 BRANCH 10 22 ATOM 22 C LIG 1 2.170 1.161 2.500 0.00 0.00 +0.141 C BRANCH 22 23 ATOM 23 C LIG 1 2.836 2.073 1.448 0.00 0.00 +0.149 C BRANCH 23 24 ATOM 24 C LIG 1 3.173 1.385 0.101 0.00 0.00 +0.088 C ATOM 25 N LIG 1 3.833 2.368 -0.803 0.00 0.00 -0.307 NA ATOM 26 H LIG 1 4.796 2.488 -0.484 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 3.899 1.808 -2.161 0.00 0.00 +0.117 C ATOM 28 C LIG 1 4.525 0.434 -2.211 0.00 0.00 -0.030 A ATOM 29 C LIG 1 4.591 -0.372 -1.060 0.00 0.00 -0.041 A ATOM 30 C LIG 1 5.162 -1.649 -1.136 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.639 -2.135 -2.353 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.554 -1.349 -3.499 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.998 -0.071 -3.430 0.00 0.00 +0.005 A ATOM 34 C LIG 1 4.100 0.159 0.267 0.00 0.00 +0.056 C ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 O LIG 1 4.044 2.610 2.016 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 4.271 3.366 1.442 0.00 0.00 +0.210 HD ENDBRANCH 23 35 ENDBRANCH 22 23 ENDBRANCH 10 22 TORSDOF 6