REMARK Name = BDB061673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.139 1.059 -1.096 0.00 0.00 +0.197 C ATOM 2 C LIG 1 1.112 2.364 -0.295 0.00 0.00 +0.237 C ATOM 3 O LIG 1 1.977 3.228 -0.485 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.226 2.581 0.722 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.512 3.444 1.170 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -1.244 2.414 0.758 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -1.883 1.100 0.289 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -1.528 -0.342 1.348 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -1.304 -1.680 0.113 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.303 -1.730 -1.030 0.00 0.00 -0.015 A ATOM 11 C LIG 1 -1.925 -1.343 -2.343 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -2.830 -1.378 -3.412 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -4.134 -1.807 -3.198 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.531 -2.196 -1.920 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.567 -0.844 -2.644 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.431 -1.534 -2.711 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 -0.647 0.507 -2.698 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.637 -2.161 -0.832 0.00 0.00 -0.007 A ATOM 19 C LIG 1 0.590 1.233 -2.522 0.00 0.00 +0.264 C ENDROOT BRANCH 6 20 ATOM 20 C LIG 1 -1.825 3.580 -0.079 0.00 0.00 +0.236 C ATOM 21 N LIG 1 -1.866 4.854 0.493 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -1.766 5.111 1.923 0.00 0.00 +0.131 C ATOM 23 C LIG 1 -2.459 5.925 -0.295 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -2.150 3.388 -1.254 0.00 0.00 -0.274 OA ENDBRANCH 6 20 BRANCH 18 25 ATOM 25 C LIG 1 -4.139 -2.595 0.476 0.00 0.00 +0.021 A ATOM 26 S LIG 1 -5.217 -1.585 1.346 0.00 0.00 -0.078 S ATOM 27 C LIG 1 -5.305 -2.683 2.652 0.00 0.00 +0.089 A ATOM 28 C LIG 1 -4.550 -3.814 2.420 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -3.880 -3.766 1.161 0.00 0.00 +0.017 A BRANCH 27 30 ATOM 30 C LIG 1 -6.081 -2.439 3.826 0.00 0.00 +0.106 C ATOM 31 N LIG 1 -6.712 -2.253 4.783 0.00 0.00 -0.190 NA ENDBRANCH 27 30 ENDBRANCH 18 25 BRANCH 1 33 ATOM 32 C LIG 1 3.034 -0.321 -0.282 0.00 0.00 +0.234 C ATOM 33 N LIG 1 2.553 0.658 -1.134 0.00 0.00 -0.300 N ATOM 34 H LIG 1 3.200 1.405 -1.371 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 2.300 -1.024 0.409 0.00 0.00 -0.274 OA BRANCH 32 39 ATOM 36 C LIG 1 5.780 -1.693 3.058 0.00 0.00 +0.109 C ATOM 37 C LIG 1 5.270 -0.762 1.990 0.00 0.00 +0.213 C ATOM 38 N LIG 1 5.070 -1.310 0.746 0.00 0.00 -0.290 N ATOM 39 C LIG 1 4.567 -0.503 -0.359 0.00 0.00 +0.162 C ATOM 40 C LIG 1 4.949 -1.309 -1.600 0.00 0.00 +0.033 C ATOM 41 C LIG 1 4.867 -2.753 -1.109 0.00 0.00 +0.021 C ATOM 42 C LIG 1 5.369 -2.668 0.327 0.00 0.00 +0.108 C ATOM 43 O LIG 1 5.064 0.428 2.225 0.00 0.00 -0.276 OA ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 5