REMARK Name = BDB028111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.669 0.660 2.941 0.00 0.00 +0.046 C ATOM 2 C LIG 1 2.488 1.340 1.614 0.00 0.00 -0.017 A ATOM 3 C LIG 1 1.762 2.556 1.565 0.00 0.00 +0.116 A ATOM 4 N LIG 1 1.169 3.264 2.582 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 0.588 4.335 2.063 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 0.786 4.296 0.732 0.00 0.00 -0.244 N ATOM 7 C LIG 1 0.280 5.370 -0.092 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.247 5.503 -0.107 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -1.963 4.653 -1.163 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -1.970 3.151 -0.875 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -2.840 2.406 -1.892 0.00 0.00 +0.036 C ATOM 12 C LIG 1 -2.796 0.907 -1.685 0.00 0.00 -0.038 A ATOM 13 C LIG 1 -3.730 0.208 -0.874 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -4.847 0.627 -0.095 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -5.404 -0.488 0.482 0.00 0.00 +0.086 A ATOM 16 N LIG 1 -4.676 -1.579 0.085 0.00 0.00 -0.349 N ATOM 17 C LIG 1 -5.004 -2.938 0.459 0.00 0.00 +0.149 C ATOM 18 C LIG 1 -3.628 -1.184 -0.726 0.00 0.00 +0.061 A ATOM 19 C LIG 1 -2.589 -1.897 -1.354 0.00 0.00 +0.061 A ATOM 20 C LIG 1 -2.391 -3.343 -1.168 0.00 0.00 +0.249 C ATOM 21 N LIG 1 -1.573 -3.762 -0.120 0.00 0.00 -0.293 N ATOM 22 C LIG 1 -0.749 -2.857 0.674 0.00 0.00 +0.143 C ATOM 23 C LIG 1 0.677 -2.860 0.167 0.00 0.00 -0.027 A ATOM 24 C LIG 1 1.188 -3.965 -0.541 0.00 0.00 -0.041 A ATOM 25 C LIG 1 2.514 -3.936 -0.982 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.323 -2.826 -0.722 0.00 0.00 +0.004 A ATOM 27 C LIG 1 2.831 -1.713 -0.017 0.00 0.00 -0.039 A ATOM 28 C LIG 1 3.750 -0.503 0.205 0.00 0.00 +0.060 C ATOM 29 C LIG 1 0.293 -5.131 -0.915 0.00 0.00 +0.054 C ATOM 30 C LIG 1 1.503 -1.758 0.432 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -1.048 -5.120 -0.168 0.00 0.00 +0.113 C ATOM 32 O LIG 1 -2.938 -4.107 -1.958 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -1.675 -1.208 -2.159 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -1.776 0.169 -2.318 0.00 0.00 +0.005 A ATOM 35 C LIG 1 1.543 3.215 0.363 0.00 0.00 +0.089 A ATOM 36 C LIG 1 2.030 2.751 -0.854 0.00 0.00 +0.030 A ATOM 37 C LIG 1 2.748 1.552 -0.815 0.00 0.00 +0.007 A ATOM 38 C LIG 1 2.996 0.833 0.382 0.00 0.00 -0.034 A ENDROOT BRANCH 28 39 ATOM 39 C LIG 1 4.862 -0.822 1.218 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 5.891 0.271 1.260 0.00 0.00 +0.306 C ATOM 41 O LIG 1 6.353 0.874 0.307 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 6.333 0.517 2.508 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 6.990 1.236 2.394 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 28 39 TORSDOF 3