REMARK Name = BDB065188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.399 0.046 -2.078 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.668 0.772 -1.560 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -4.900 0.176 -1.735 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -6.088 0.836 -1.200 0.00 0.00 +0.164 C ATOM 5 C LIG 1 -7.278 0.092 -1.817 0.00 0.00 +0.065 C ATOM 6 C LIG 1 -6.715 -0.447 -3.121 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -5.262 -0.782 -2.774 0.00 0.00 +0.140 C ATOM 8 O LIG 1 -3.573 1.865 -0.988 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -6.171 0.720 0.332 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -6.808 1.786 0.933 0.00 0.00 -0.310 N ATOM 11 H LIG 1 -7.153 2.546 0.364 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -5.787 -0.271 0.950 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -7.080 1.812 2.350 0.00 0.00 +0.139 C BRANCH 13 14 ATOM 14 C LIG 1 -8.467 1.294 2.632 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -8.658 -0.040 3.013 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -9.943 -0.534 3.255 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -11.065 0.291 3.106 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -10.873 1.623 2.710 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -9.587 2.120 2.474 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 -12.409 -0.239 3.348 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -13.044 -1.361 2.827 0.00 0.00 +0.053 A ATOM 22 C LIG 1 -12.500 -2.319 1.827 0.00 0.00 +0.067 C ATOM 23 N LIG 1 -14.331 -1.579 3.297 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 -14.652 -0.645 4.162 0.00 0.00 +0.156 A ATOM 25 S LIG 1 -13.463 0.547 4.461 0.00 0.00 -0.075 S ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 9 BRANCH 6 26 ATOM 26 O LIG 1 -6.759 0.575 -4.115 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -7.691 0.703 -4.363 0.00 0.00 +0.210 HD ENDBRANCH 6 26 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -1.510 1.124 -2.515 0.00 0.00 -0.300 N ATOM 29 H LIG 1 -1.526 1.977 -1.959 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -0.911 1.155 -3.746 0.00 0.00 +0.251 C ATOM 31 O LIG 1 -0.958 0.235 -4.555 0.00 0.00 -0.272 OA BRANCH 30 32 ATOM 32 C LIG 1 -0.181 2.430 -4.035 0.00 0.00 +0.187 C ATOM 33 C LIG 1 0.995 2.445 -4.977 0.00 0.00 +0.053 C ATOM 34 C LIG 1 -0.302 3.078 -5.390 0.00 0.00 +0.053 C ATOM 35 F LIG 1 -0.080 3.327 -2.968 0.00 0.00 -0.232 F ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 36 ATOM 36 C LIG 1 -1.733 -0.926 -1.046 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -0.523 -1.637 -1.685 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -2.728 -2.038 -0.644 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 S LIG 1 -1.255 -0.125 0.574 0.00 0.00 -0.152 S BRANCH 39 40 ATOM 40 C LIG 1 0.310 0.741 0.207 0.00 0.00 +0.073 C BRANCH 40 44 ATOM 41 C LIG 1 4.073 -1.073 1.429 0.00 0.00 +0.003 C ATOM 42 C LIG 1 4.115 0.341 0.848 0.00 0.00 +0.005 C ATOM 43 C LIG 1 2.821 0.715 0.115 0.00 0.00 +0.004 C ATOM 44 C LIG 1 1.573 -0.050 0.596 0.00 0.00 -0.001 C ATOM 45 C LIG 1 1.686 -0.328 2.097 0.00 0.00 +0.004 C ATOM 46 C LIG 1 2.898 -1.206 2.425 0.00 0.00 +0.005 C BRANCH 41 47 ATOM 47 C LIG 1 5.380 -1.526 2.127 0.00 0.00 +0.088 C BRANCH 47 52 ATOM 48 C LIG 1 9.953 -0.991 -1.196 0.00 0.00 +0.247 C ATOM 49 N LIG 1 8.809 -0.776 -0.436 0.00 0.00 -0.295 N ATOM 50 C LIG 1 8.818 -0.323 0.961 0.00 0.00 +0.123 C ATOM 51 C LIG 1 7.410 -0.211 1.578 0.00 0.00 +0.103 C ATOM 52 N LIG 1 6.649 -1.448 1.414 0.00 0.00 -0.299 NA ATOM 53 C LIG 1 6.721 -2.052 0.080 0.00 0.00 +0.103 C ATOM 54 C LIG 1 7.517 -1.226 -0.955 0.00 0.00 +0.123 C ATOM 55 O LIG 1 9.950 -1.505 -2.312 0.00 0.00 -0.270 OA BRANCH 48 59 ATOM 56 C LIG 1 13.757 0.092 0.421 0.00 0.00 +0.120 A ATOM 57 C LIG 1 12.837 1.088 0.083 0.00 0.00 +0.046 A ATOM 58 C LIG 1 11.589 0.743 -0.449 0.00 0.00 +0.016 A ATOM 59 C LIG 1 11.259 -0.604 -0.628 0.00 0.00 +0.037 A ATOM 60 C LIG 1 12.183 -1.604 -0.324 0.00 0.00 +0.016 A ATOM 61 C LIG 1 13.426 -1.251 0.205 0.00 0.00 +0.046 A BRANCH 56 63 ATOM 62 C LIG 1 15.377 1.639 1.219 0.00 0.00 +0.277 C ATOM 63 O LIG 1 15.001 0.294 0.951 0.00 0.00 -0.495 OA ENDBRANCH 56 63 ENDBRANCH 48 59 ENDBRANCH 47 52 ENDBRANCH 41 47 ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 16