REMARK Name = BDB028115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.991 1.593 2.312 0.00 0.00 +0.046 C ATOM 2 C LIG 1 3.186 1.959 1.094 0.00 0.00 -0.017 A ATOM 3 C LIG 1 2.231 3.000 1.162 0.00 0.00 +0.116 A ATOM 4 N LIG 1 1.891 3.825 2.206 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 0.902 4.614 1.810 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 0.579 4.254 0.554 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -0.625 4.776 -0.065 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -1.849 4.657 0.849 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -3.189 4.708 0.109 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -3.496 3.403 -0.635 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.975 3.317 -1.034 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -5.335 2.017 -1.771 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -5.042 0.759 -0.984 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -4.117 -0.175 -1.477 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -3.803 -1.275 -0.697 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -2.844 -2.334 -0.951 0.00 0.00 +0.017 C ATOM 17 C LIG 1 -2.792 -3.101 0.153 0.00 0.00 +0.022 C ATOM 18 C LIG 1 -3.800 -2.697 1.209 0.00 0.00 +0.052 C ATOM 19 C LIG 1 -3.159 -2.389 2.558 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.915 -4.273 0.364 0.00 0.00 +0.244 C ATOM 21 N LIG 1 -0.544 -4.081 0.268 0.00 0.00 -0.293 N ATOM 22 C LIG 1 0.075 -2.821 -0.133 0.00 0.00 +0.143 C ATOM 23 C LIG 1 1.538 -2.682 0.201 0.00 0.00 -0.027 A ATOM 24 C LIG 1 2.252 -3.688 0.861 0.00 0.00 -0.041 A ATOM 25 C LIG 1 3.597 -3.473 1.183 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.234 -2.278 0.826 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.543 -1.267 0.143 0.00 0.00 -0.039 A ATOM 28 C LIG 1 4.258 0.030 -0.263 0.00 0.00 +0.063 C ATOM 29 C LIG 1 1.546 -4.956 1.264 0.00 0.00 +0.054 C ATOM 30 C LIG 1 2.192 -1.495 -0.163 0.00 0.00 +0.009 A ATOM 31 C LIG 1 0.344 -5.237 0.357 0.00 0.00 +0.113 C ATOM 32 O LIG 1 -2.433 -5.344 0.669 0.00 0.00 -0.270 OA ATOM 33 C LIG 1 -4.390 -1.469 0.560 0.00 0.00 -0.033 A ATOM 34 C LIG 1 -5.341 -0.587 1.042 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -5.667 0.528 0.262 0.00 0.00 +0.004 A ATOM 36 C LIG 1 1.440 3.307 0.063 0.00 0.00 +0.089 A ATOM 37 C LIG 1 1.583 2.683 -1.173 0.00 0.00 +0.030 A ATOM 38 C LIG 1 2.553 1.678 -1.257 0.00 0.00 +0.007 A ATOM 39 C LIG 1 3.333 1.272 -0.151 0.00 0.00 -0.034 A ENDROOT BRANCH 28 40 ATOM 40 C LIG 1 5.033 -0.072 -1.619 0.00 0.00 +0.106 C ATOM 41 C LIG 1 4.412 -1.003 -2.668 0.00 0.00 +0.020 C BRANCH 40 42 ATOM 42 C LIG 1 6.473 -0.499 -1.390 0.00 0.00 +0.308 C ATOM 43 O LIG 1 6.992 -0.867 -0.349 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 7.221 -0.400 -2.510 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 8.117 -0.677 -2.225 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 28 40 TORSDOF 3