REMARK Name = BDB036673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.923 0.651 4.335 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.294 1.477 4.804 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 10 ATOM 3 C LIG 1 2.640 -0.756 0.560 0.00 0.00 +0.078 A ATOM 4 C LIG 1 1.853 -1.692 1.280 0.00 0.00 +0.142 A ATOM 5 C LIG 1 0.950 -1.275 2.274 0.00 0.00 +0.062 A ATOM 6 C LIG 1 0.826 0.098 2.554 0.00 0.00 +0.068 A ATOM 7 C LIG 1 1.625 0.977 1.846 0.00 0.00 +0.171 A ATOM 8 O LIG 1 1.393 2.245 2.271 0.00 0.00 -0.353 OA ATOM 9 N LIG 1 0.443 2.228 3.274 0.00 0.00 -0.061 NA ATOM 10 C LIG 1 0.075 0.949 3.411 0.00 0.00 +0.188 A ATOM 11 C LIG 1 2.530 0.611 0.851 0.00 0.00 +0.076 A BRANCH 3 12 ATOM 12 N LIG 1 3.554 -1.261 -0.402 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.263 -2.190 -0.712 0.00 0.00 +0.154 HD BRANCH 12 18 ATOM 14 C LIG 1 6.437 -0.113 -2.134 0.00 0.00 +0.064 A ATOM 15 N LIG 1 6.473 0.671 -1.050 0.00 0.00 -0.177 NA ATOM 16 N LIG 1 5.407 0.271 -0.333 0.00 0.00 -0.264 N ATOM 17 H LIG 1 5.259 0.681 0.581 0.00 0.00 +0.190 HD ATOM 18 C LIG 1 4.658 -0.700 -0.942 0.00 0.00 +0.119 A ATOM 19 C LIG 1 5.335 -1.001 -2.100 0.00 0.00 +0.068 A BRANCH 14 21 ATOM 20 C LIG 1 7.096 1.010 -4.270 0.00 0.00 +0.010 C ATOM 21 C LIG 1 7.482 0.009 -3.191 0.00 0.00 +0.054 C ENDBRANCH 14 21 ENDBRANCH 12 18 ENDBRANCH 3 12 BRANCH 4 22 ATOM 22 O LIG 1 2.035 -3.009 0.910 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 1.464 -4.000 1.757 0.00 0.00 +0.277 C ENDBRANCH 4 22 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 S LIG 1 -2.180 -0.424 4.013 0.00 0.00 +0.081 S ATOM 25 O LIG 1 -3.261 -0.079 4.915 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -1.618 -1.758 4.056 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.708 0.015 2.366 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -3.141 1.335 2.147 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -3.533 1.731 0.863 0.00 0.00 +0.059 A ATOM 30 C LIG 1 -3.538 0.832 -0.216 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -3.129 -0.491 0.044 0.00 0.00 +0.059 A ATOM 32 C LIG 1 -2.720 -0.916 1.318 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -3.950 1.258 -1.571 0.00 0.00 +0.160 A ATOM 34 N LIG 1 -3.896 0.345 -2.562 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -4.272 0.747 -3.794 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -4.211 -0.265 -4.898 0.00 0.00 +0.066 C ATOM 37 C LIG 1 -4.699 2.033 -4.053 0.00 0.00 +0.043 A ATOM 38 C LIG 1 -4.722 2.889 -2.978 0.00 0.00 +0.115 A ATOM 39 N LIG 1 -4.357 2.532 -1.734 0.00 0.00 -0.236 NA ENDBRANCH 30 33 BRANCH 28 40 ATOM 40 O LIG 1 -3.096 2.218 3.195 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -4.118 3.213 3.212 0.00 0.00 +0.277 C ENDBRANCH 28 40 BRANCH 32 42 ATOM 42 O LIG 1 -2.321 -2.195 1.581 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.469 -3.178 0.564 0.00 0.00 +0.277 C ENDBRANCH 32 42 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10