REMARK Name = BDB061679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.010 0.226 0.130 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.068 -1.117 -0.629 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -3.137 -1.649 -0.939 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.906 -1.735 -1.007 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.123 -2.617 -1.472 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.331 -1.811 -0.199 0.00 0.00 +0.169 C ATOM 7 C LIG 1 1.557 -1.775 -1.121 0.00 0.00 +0.101 C ATOM 8 S LIG 1 3.166 -1.611 -0.263 0.00 0.00 -0.154 S ATOM 9 C LIG 1 3.108 0.118 0.325 0.00 0.00 +0.105 C ATOM 10 C LIG 1 3.136 1.154 -0.780 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.966 1.863 -1.143 0.00 0.00 +0.064 A ATOM 12 C LIG 1 1.972 2.783 -2.203 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.140 3.022 -2.915 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.308 2.352 -2.560 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.690 1.709 -0.408 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.553 1.863 0.791 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.260 1.333 -1.291 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 4.332 1.424 -1.499 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.627 1.367 -0.829 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 5.621 0.789 -1.180 0.00 0.00 -0.017 A ATOM 21 C LIG 1 6.412 1.269 -0.122 0.00 0.00 +0.011 A ATOM 22 C LIG 1 7.641 0.675 0.182 0.00 0.00 +0.033 A ATOM 23 C LIG 1 8.091 -0.408 -0.583 0.00 0.00 +0.126 A ATOM 24 C LIG 1 7.324 -0.893 -1.648 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.098 -0.290 -1.943 0.00 0.00 +0.011 A BRANCH 23 26 ATOM 26 N LIG 1 9.378 -1.038 -0.265 0.00 0.00 +0.056 N ATOM 27 O LIG 1 9.771 -1.952 -1.004 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 9.997 -0.618 0.723 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 18 20 BRANCH 6 29 ATOM 29 C LIG 1 0.248 -3.178 0.522 0.00 0.00 +0.236 C ATOM 30 N LIG 1 0.543 -3.276 1.877 0.00 0.00 -0.306 N ATOM 31 C LIG 1 1.095 -2.216 2.708 0.00 0.00 +0.131 C ATOM 32 C LIG 1 0.590 -4.608 2.464 0.00 0.00 +0.131 C ATOM 33 O LIG 1 -0.104 -4.165 -0.136 0.00 0.00 -0.274 OA ENDBRANCH 6 29 BRANCH 1 35 ATOM 34 C LIG 1 -4.408 0.978 0.287 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -3.284 0.399 0.854 0.00 0.00 -0.300 N ATOM 36 H LIG 1 -3.464 -0.310 1.554 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -4.372 1.648 -0.740 0.00 0.00 -0.274 OA BRANCH 34 41 ATOM 38 C LIG 1 -6.099 3.617 1.620 0.00 0.00 +0.109 C ATOM 39 C LIG 1 -7.119 2.837 0.832 0.00 0.00 +0.213 C ATOM 40 N LIG 1 -6.840 1.513 0.591 0.00 0.00 -0.290 N ATOM 41 C LIG 1 -5.706 0.737 1.096 0.00 0.00 +0.162 C ATOM 42 C LIG 1 -6.175 -0.714 0.948 0.00 0.00 +0.033 C ATOM 43 C LIG 1 -7.065 -0.661 -0.290 0.00 0.00 +0.021 C ATOM 44 C LIG 1 -7.770 0.679 -0.148 0.00 0.00 +0.108 C ATOM 45 O LIG 1 -8.159 3.372 0.447 0.00 0.00 -0.276 OA ENDBRANCH 34 41 ENDBRANCH 1 35 TORSDOF 5