REMARK Name = BDB019386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.253 2.380 -0.779 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.369 2.295 -2.039 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.086 1.109 -2.856 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.200 1.447 -3.599 0.00 0.00 +0.065 C ATOM 5 C LIG 1 0.961 2.917 -3.952 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.029 3.441 -2.883 0.00 0.00 +0.140 C ATOM 7 O LIG 1 1.334 1.845 -0.540 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.186 -0.270 -2.172 0.00 0.00 +0.234 C ATOM 9 N LIG 1 0.897 -0.638 -1.409 0.00 0.00 -0.310 N ATOM 10 H LIG 1 1.442 0.141 -1.034 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.198 -0.964 -2.271 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 0.812 -1.791 -0.544 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 2.140 -2.062 0.112 0.00 0.00 -0.030 A ATOM 14 C LIG 1 3.039 -2.981 -0.441 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.284 -3.203 0.157 0.00 0.00 +0.009 A ATOM 16 C LIG 1 4.655 -2.503 1.312 0.00 0.00 -0.010 A ATOM 17 C LIG 1 3.760 -1.574 1.857 0.00 0.00 +0.009 A ATOM 18 C LIG 1 2.515 -1.354 1.262 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 5.963 -2.711 1.933 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.994 -1.812 2.178 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.026 -0.368 1.818 0.00 0.00 +0.067 C ATOM 22 N LIG 1 8.100 -2.347 2.825 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 7.897 -3.624 3.057 0.00 0.00 +0.156 A ATOM 24 S LIG 1 6.404 -4.265 2.522 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 0.357 3.002 -5.241 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 1.012 2.695 -5.894 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 -0.614 3.112 0.274 0.00 0.00 +0.165 C BRANCH 27 32 ATOM 28 C LIG 1 -4.871 -1.125 1.193 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -4.633 0.093 0.530 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.427 0.737 0.741 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -2.900 1.990 0.132 0.00 0.00 +0.144 C ATOM 32 N LIG 1 -1.591 2.127 0.755 0.00 0.00 -0.281 N ATOM 33 C LIG 1 -1.294 1.054 1.583 0.00 0.00 +0.248 C ATOM 34 O LIG 1 -0.263 0.812 2.178 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 -2.479 0.189 1.600 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -2.682 -0.995 2.280 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.895 -1.653 2.071 0.00 0.00 +0.004 A BRANCH 28 38 ATOM 38 C LIG 1 -6.151 -1.887 0.936 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -6.212 -2.558 -0.444 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 -5.514 -3.920 -0.510 0.00 0.00 +0.160 C BRANCH 40 42 ATOM 41 C LIG 1 -3.305 -3.344 -1.183 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -4.135 -3.887 -0.162 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 27 32 BRANCH 27 43 ATOM 43 C LIG 1 0.237 3.765 1.389 0.00 0.00 +0.012 C ATOM 44 C LIG 1 -0.643 4.365 2.492 0.00 0.00 +0.009 C ATOM 45 C LIG 1 1.129 4.873 0.813 0.00 0.00 +0.009 C ENDBRANCH 27 43 ENDBRANCH 1 27 TORSDOF 12