REMARK Name = BDB013614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.453 1.897 1.470 0.00 0.00 +0.110 C ATOM 2 C LIG 1 -0.323 1.609 0.515 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.069 2.758 -0.174 0.00 0.00 -0.043 A ATOM 4 C LIG 1 1.074 2.705 -1.120 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.697 1.476 -1.357 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.325 0.297 -0.659 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.764 3.935 0.214 0.00 0.00 +0.037 C ATOM 8 C LIG 1 0.288 0.382 0.281 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -1.453 3.440 1.496 0.00 0.00 +0.030 C ENDROOT BRANCH 1 20 ATOM 10 C LIG 1 -4.518 0.799 -0.662 0.00 0.00 +0.189 C ATOM 11 O LIG 1 -4.482 -0.572 -0.257 0.00 0.00 -0.486 OA ATOM 12 C LIG 1 -5.012 -0.834 0.974 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -4.923 -0.061 2.133 0.00 0.00 +0.147 A ATOM 14 C LIG 1 -5.540 -0.503 3.318 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -6.235 -1.712 3.350 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.306 -2.494 2.204 0.00 0.00 +0.004 A ATOM 17 S LIG 1 -3.977 1.433 2.263 0.00 0.00 +0.065 S ATOM 18 O LIG 1 -4.841 2.534 1.892 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -3.336 1.405 3.562 0.00 0.00 -0.153 OA ATOM 20 N LIG 1 -2.763 1.301 1.091 0.00 0.00 -0.166 NA ATOM 21 C LIG 1 -5.692 -2.059 1.028 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -3.171 1.460 -0.335 0.00 0.00 +0.154 C BRANCH 10 24 ATOM 23 C LIG 1 -3.871 0.069 -3.060 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -4.836 0.843 -2.170 0.00 0.00 +0.042 C ENDBRANCH 10 24 ENDBRANCH 1 20 BRANCH 6 25 ATOM 25 C LIG 1 2.048 -1.011 -1.005 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 3.578 -0.941 -0.843 0.00 0.00 -0.034 A ATOM 27 C LIG 1 4.458 -1.449 -1.842 0.00 0.00 -0.017 A ATOM 28 C LIG 1 3.954 -2.052 -3.123 0.00 0.00 +0.046 C ATOM 29 C LIG 1 5.848 -1.351 -1.597 0.00 0.00 +0.116 A ATOM 30 N LIG 1 6.911 -1.744 -2.372 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 8.030 -1.447 -1.728 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 7.682 -0.873 -0.562 0.00 0.00 -0.247 N ATOM 33 C LIG 1 8.712 -0.444 0.345 0.00 0.00 +0.175 C ATOM 34 C LIG 1 6.324 -0.785 -0.421 0.00 0.00 +0.089 A ATOM 35 C LIG 1 5.487 -0.285 0.574 0.00 0.00 +0.030 A ATOM 36 C LIG 1 4.113 -0.376 0.337 0.00 0.00 +0.007 A ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 C LIG 1 1.480 -2.324 -0.429 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 1.836 -2.611 1.007 0.00 0.00 +0.306 C ATOM 39 O LIG 1 1.761 -1.853 1.959 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 2.223 -3.889 1.192 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 2.409 -3.946 2.152 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 25 37 ENDBRANCH 6 25 TORSDOF 7