REMARK Name = BDB014676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.047 -2.764 2.587 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.019 -2.789 1.485 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.930 -1.745 0.595 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -0.261 -1.000 0.805 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.891 -3.652 1.432 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.919 -1.505 -0.436 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -3.095 -0.653 0.080 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -2.584 0.566 0.654 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -1.833 0.864 0.113 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.060 -0.321 -1.087 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -5.420 0.116 -0.700 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -5.400 1.267 0.224 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -6.761 1.893 0.468 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.840 1.654 -0.400 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -9.078 2.265 -0.160 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.238 3.130 0.923 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.168 3.382 1.776 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.678 0.690 -1.546 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.935 2.770 1.549 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -6.206 0.447 -1.899 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 1.338 -2.293 2.203 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 2.603 -2.477 0.176 0.00 0.00 +0.147 A ATOM 23 C LIG 1 1.998 -3.070 1.290 0.00 0.00 +0.147 A ATOM 24 C LIG 1 2.180 -4.440 1.510 0.00 0.00 +0.047 A ATOM 25 C LIG 1 2.909 -5.216 0.605 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.478 -4.628 -0.520 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.328 -3.261 -0.736 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 2.431 -0.748 -0.202 0.00 0.00 +0.064 S ATOM 29 O LIG 1 1.345 -0.164 0.562 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 2.419 -0.628 -1.647 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 N LIG 1 3.902 -0.075 0.365 0.00 0.00 -0.179 NA ATOM 32 C LIG 1 4.101 -0.159 1.831 0.00 0.00 +0.131 C BRANCH 31 33 ATOM 33 C LIG 1 4.175 1.303 -0.151 0.00 0.00 +0.114 C BRANCH 33 37 ATOM 34 C LIG 1 8.686 1.973 -0.869 0.00 0.00 +0.104 C ATOM 35 N LIG 1 7.237 2.125 -0.867 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 6.544 0.839 -0.982 0.00 0.00 +0.089 C ATOM 37 C LIG 1 5.116 1.238 -1.359 0.00 0.00 +0.020 C ATOM 38 C LIG 1 5.269 2.624 -2.006 0.00 0.00 +0.021 C ATOM 39 C LIG 1 6.764 2.904 -2.010 0.00 0.00 +0.084 C ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 12