REMARK Name = BDB061678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.104 0.794 0.918 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -2.064 2.040 1.827 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -3.070 2.394 2.453 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.932 2.785 1.958 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.111 3.619 2.515 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.218 2.890 1.051 0.00 0.00 +0.169 C ATOM 7 C LIG 1 1.545 2.979 1.829 0.00 0.00 +0.101 C ATOM 8 S LIG 1 1.915 1.510 2.865 0.00 0.00 -0.154 S ATOM 9 C LIG 1 2.421 0.343 1.586 0.00 0.00 +0.105 C ATOM 10 C LIG 1 2.147 -1.144 1.770 0.00 0.00 -0.016 A ATOM 11 C LIG 1 1.087 -1.704 2.524 0.00 0.00 +0.064 A ATOM 12 C LIG 1 0.898 -3.098 2.595 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.724 -3.963 1.894 0.00 0.00 +0.001 A ATOM 14 C LIG 1 2.746 -3.442 1.112 0.00 0.00 +0.009 A ATOM 15 C LIG 1 0.116 -0.952 3.351 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.215 -0.993 4.571 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.933 -0.359 2.732 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 2.967 -2.052 1.029 0.00 0.00 -0.013 A ATOM 19 C LIG 1 -1.087 -0.292 1.301 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 4.049 -1.594 0.141 0.00 0.00 -0.018 A ATOM 21 C LIG 1 3.783 -1.257 -1.191 0.00 0.00 +0.009 A ATOM 22 C LIG 1 4.808 -0.802 -2.027 0.00 0.00 +0.012 A ATOM 23 C LIG 1 6.125 -0.681 -1.559 0.00 0.00 +0.021 A ATOM 24 C LIG 1 6.391 -1.030 -0.228 0.00 0.00 +0.012 A ATOM 25 C LIG 1 5.365 -1.484 0.610 0.00 0.00 +0.009 A BRANCH 23 26 ATOM 26 C LIG 1 7.159 -0.191 -2.466 0.00 0.00 +0.179 A ATOM 27 N LIG 1 8.509 -0.212 -2.236 0.00 0.00 -0.239 N ATOM 28 H LIG 1 9.028 -0.558 -1.441 0.00 0.00 +0.192 HD ATOM 29 N LIG 1 9.171 0.315 -3.272 0.00 0.00 -0.046 NA ATOM 30 N LIG 1 8.233 0.652 -4.143 0.00 0.00 -0.023 NA ATOM 31 N LIG 1 6.985 0.343 -3.662 0.00 0.00 -0.108 NA ENDBRANCH 23 26 ENDBRANCH 18 20 BRANCH 6 32 ATOM 32 C LIG 1 0.066 4.199 0.240 0.00 0.00 +0.236 C ATOM 33 N LIG 1 0.742 4.310 -0.975 0.00 0.00 -0.306 N ATOM 34 C LIG 1 1.278 3.177 -1.715 0.00 0.00 +0.131 C ATOM 35 C LIG 1 0.505 5.515 -1.760 0.00 0.00 +0.131 C ATOM 36 O LIG 1 -0.589 5.136 0.708 0.00 0.00 -0.274 OA ENDBRANCH 6 32 BRANCH 1 38 ATOM 37 C LIG 1 -3.970 -0.552 -0.008 0.00 0.00 +0.234 C ATOM 38 N LIG 1 -3.477 0.283 0.968 0.00 0.00 -0.300 N ATOM 39 H LIG 1 -4.113 0.793 1.579 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -3.241 -1.034 -0.874 0.00 0.00 -0.274 OA BRANCH 37 44 ATOM 41 C LIG 1 -6.874 -1.551 -3.337 0.00 0.00 +0.109 C ATOM 42 C LIG 1 -6.329 -0.784 -2.161 0.00 0.00 +0.213 C ATOM 43 N LIG 1 -6.004 -1.523 -1.050 0.00 0.00 -0.290 N ATOM 44 C LIG 1 -5.470 -0.883 0.147 0.00 0.00 +0.162 C ATOM 45 C LIG 1 -5.681 -1.926 1.245 0.00 0.00 +0.033 C ATOM 46 C LIG 1 -5.555 -3.248 0.491 0.00 0.00 +0.021 C ATOM 47 C LIG 1 -6.204 -2.948 -0.854 0.00 0.00 +0.108 C ATOM 48 O LIG 1 -6.189 0.437 -2.204 0.00 0.00 -0.276 OA ENDBRANCH 37 44 ENDBRANCH 1 38 TORSDOF 5