REMARK Name = BDB019380 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.398 1.643 1.949 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.987 1.887 1.534 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.282 2.054 0.206 0.00 0.00 +0.239 C ATOM 4 O LIG 1 -0.369 1.926 -0.628 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.879 1.849 2.686 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.997 1.570 3.906 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.395 1.986 3.440 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.844 -0.164 0.936 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.965 -1.168 0.885 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.825 0.167 1.775 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.297 -0.744 2.417 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.316 0.579 -0.215 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.309 -0.703 -1.300 0.00 0.00 -0.010 A ATOM 14 C LIG 1 5.205 -1.079 -2.075 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.915 -0.667 -1.728 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.704 0.132 -0.597 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.806 0.499 0.186 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.095 0.088 -0.163 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.434 -2.411 0.443 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.600 -1.849 -0.924 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.661 -1.132 -1.654 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.318 -0.728 -3.191 0.00 0.00 -0.075 S ATOM 23 C LIG 1 9.776 -1.513 -2.762 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.814 -2.054 -1.567 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 -1.386 2.359 5.024 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.882 2.034 5.791 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.709 2.360 -0.337 0.00 0.00 +0.187 C BRANCH 27 28 ATOM 28 N LIG 1 -3.319 1.243 -1.058 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -3.641 1.431 -2.000 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -3.715 0.074 -0.459 0.00 0.00 +0.214 C ATOM 31 O LIG 1 -3.528 -0.173 0.726 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.399 -0.878 -1.426 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 -4.852 -2.168 -0.740 0.00 0.00 +0.012 C BRANCH 33 34 ATOM 34 C LIG 1 -5.540 -3.196 -1.659 0.00 0.00 -0.017 C ATOM 35 C LIG 1 -4.601 -3.732 -2.739 0.00 0.00 +0.007 C ATOM 36 C LIG 1 -6.820 -2.649 -2.287 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.666 3.299 0.435 0.00 0.00 +0.141 C ATOM 38 C LIG 1 -4.840 2.644 1.148 0.00 0.00 +0.040 C BRANCH 37 39 ATOM 39 O LIG 1 -4.268 4.231 -0.494 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 -3.595 4.890 -0.732 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 3 27 TORSDOF 12