REMARK Name = BDB013492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.827 2.477 3.119 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -0.831 2.138 2.043 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -0.813 0.882 1.408 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.144 0.639 0.404 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.060 1.622 -0.015 0.00 0.00 -0.039 A ATOM 6 C LIG 1 0.995 2.875 0.601 0.00 0.00 +0.004 A ATOM 7 C LIG 1 0.066 3.127 1.615 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.814 -0.215 1.742 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -3.227 0.150 1.437 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 -4.383 -0.948 2.036 0.00 0.00 +0.063 S ATOM 11 O LIG 1 -5.691 -0.329 2.054 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -3.848 -1.514 3.260 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -4.374 -2.208 0.791 0.00 0.00 +0.126 A ATOM 14 C LIG 1 -4.791 -1.944 -0.523 0.00 0.00 +0.056 A ATOM 15 C LIG 1 -4.726 -3.030 -1.427 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -4.295 -4.306 -1.047 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.910 -4.540 0.265 0.00 0.00 +0.002 A ATOM 18 N LIG 1 -5.245 -0.727 -1.048 0.00 0.00 -0.330 N ATOM 19 C LIG 1 -6.680 -0.770 -1.379 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -4.825 0.592 -0.522 0.00 0.00 +0.122 C ATOM 21 C LIG 1 -3.950 -3.495 1.183 0.00 0.00 +0.030 A ATOM 22 C LIG 1 -3.399 0.644 0.032 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 2.073 1.272 -1.111 0.00 0.00 +0.063 C BRANCH 23 24 ATOM 24 C LIG 1 3.288 0.510 -0.528 0.00 0.00 -0.034 A ATOM 25 C LIG 1 4.426 1.113 0.084 0.00 0.00 -0.017 A ATOM 26 C LIG 1 4.613 2.592 0.254 0.00 0.00 +0.046 C ATOM 27 C LIG 1 5.451 0.245 0.541 0.00 0.00 +0.116 A ATOM 28 N LIG 1 6.660 0.547 1.124 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 7.289 -0.589 1.389 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 6.484 -1.596 1.004 0.00 0.00 -0.247 N ATOM 31 C LIG 1 6.908 -2.957 1.215 0.00 0.00 +0.175 C ATOM 32 C LIG 1 5.327 -1.135 0.439 0.00 0.00 +0.089 A ATOM 33 C LIG 1 4.221 -1.756 -0.130 0.00 0.00 +0.030 A ATOM 34 C LIG 1 3.220 -0.906 -0.612 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 2.398 2.405 -2.122 0.00 0.00 +0.106 C ATOM 36 C LIG 1 1.158 2.929 -2.856 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 37 C LIG 1 3.343 1.879 -3.179 0.00 0.00 +0.308 C ATOM 38 O LIG 1 3.217 0.850 -3.824 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 4.386 2.703 -3.397 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 4.931 2.235 -4.067 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 7