REMARK Name = BDB057008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.598 -0.850 2.346 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.375 -1.607 1.106 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.024 -1.503 -0.103 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.681 -2.207 -1.062 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.354 -2.631 1.299 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.102 -2.491 2.752 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -1.077 -1.794 3.428 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.192 0.651 1.555 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.104 0.160 0.672 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.848 0.495 2.440 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.102 1.304 3.329 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 0.926 1.894 1.515 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 4.362 1.479 -1.078 0.00 0.00 -0.010 A ATOM 14 C LIG 1 3.253 2.233 -1.482 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.147 2.374 -0.639 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.131 1.767 0.621 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.240 1.013 1.026 0.00 0.00 +0.006 A ATOM 18 C LIG 1 4.347 0.873 0.184 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 7.369 2.548 -0.618 0.00 0.00 +0.067 C ATOM 20 C LIG 1 6.833 1.775 -1.771 0.00 0.00 +0.053 A ATOM 21 C LIG 1 5.527 1.338 -1.946 0.00 0.00 +0.042 A ATOM 22 S LIG 1 5.395 0.498 -3.440 0.00 0.00 -0.075 S ATOM 23 C LIG 1 7.059 0.775 -3.727 0.00 0.00 +0.156 A ATOM 24 N LIG 1 7.705 1.445 -2.800 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 0.377 -3.738 3.369 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.416 -4.299 3.313 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.184 -0.488 -0.271 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 -4.607 -1.128 -0.132 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -4.850 -1.658 1.294 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -4.835 -2.298 -1.113 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.679 -0.050 -0.411 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -2.996 0.082 -1.615 0.00 0.00 -0.300 N ATOM 33 H LIG 1 -3.104 -0.580 -2.381 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -2.056 1.083 -1.850 0.00 0.00 +0.265 C ATOM 35 O LIG 1 -1.468 1.614 -0.905 0.00 0.00 -0.271 OA BRANCH 34 36 ATOM 36 C LIG 1 -1.873 1.507 -3.336 0.00 0.00 +0.266 C ATOM 37 CL LIG 1 -3.144 2.699 -3.712 0.00 0.00 -0.074 Cl ATOM 38 CL LIG 1 -2.047 0.083 -4.404 0.00 0.00 -0.074 Cl ATOM 39 CL LIG 1 -0.264 2.226 -3.577 0.00 0.00 -0.074 Cl ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9