REMARK Name = BDB020249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.041 1.952 -1.146 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.789 1.420 -1.445 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.570 -0.044 -1.473 0.00 0.00 +0.143 C ATOM 4 C LIG 1 1.282 -0.398 -2.234 0.00 0.00 +0.179 C ATOM 5 N LIG 1 0.129 0.375 -1.719 0.00 0.00 -0.286 N ATOM 6 C LIG 1 -0.451 -0.044 -0.508 0.00 0.00 +0.233 C ATOM 7 O LIG 1 0.044 -0.977 0.130 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 0.352 1.813 -1.917 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.620 2.266 -1.163 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.214 3.134 -0.866 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 1.053 -1.909 -2.454 0.00 0.00 +0.235 C ATOM 12 N LIG 1 1.281 -2.711 -1.361 0.00 0.00 -0.309 N ATOM 13 H LIG 1 1.086 -2.246 -0.472 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 0.634 -2.348 -3.525 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 0.927 -4.111 -1.412 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 1.432 -4.775 -0.172 0.00 0.00 +0.007 A ATOM 17 S LIG 1 2.643 -5.985 -0.271 0.00 0.00 -0.100 S ATOM 18 C LIG 1 2.650 -6.210 1.423 0.00 0.00 +0.045 A ATOM 19 C LIG 1 1.752 -5.383 2.059 0.00 0.00 +0.008 A ATOM 20 C LIG 1 1.046 -4.557 1.138 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 5.050 0.999 -1.215 0.00 0.00 -0.410 OA BRANCH 21 26 ATOM 22 C LIG 1 8.399 1.870 2.364 0.00 0.00 +0.045 C ATOM 23 C LIG 1 7.943 1.893 0.932 0.00 0.00 -0.029 A ATOM 24 C LIG 1 6.672 1.430 0.549 0.00 0.00 +0.086 A ATOM 25 CL LIG 1 5.576 0.777 1.721 0.00 0.00 -0.079 Cl ATOM 26 C LIG 1 6.295 1.484 -0.800 0.00 0.00 +0.152 A ATOM 27 C LIG 1 7.168 1.958 -1.780 0.00 0.00 +0.048 A ATOM 28 C LIG 1 8.427 2.415 -1.403 0.00 0.00 +0.004 A ATOM 29 C LIG 1 8.810 2.386 -0.059 0.00 0.00 +0.005 A ENDBRANCH 21 26 ENDBRANCH 1 21 BRANCH 6 30 ATOM 30 C LIG 1 -1.747 0.709 -0.045 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 N LIG 1 -2.199 0.253 1.290 0.00 0.00 -0.303 NA ATOM 32 H LIG 1 -2.901 0.890 1.659 0.00 0.00 +0.123 HD BRANCH 31 33 ATOM 33 C LIG 1 -2.659 -1.141 1.384 0.00 0.00 +0.054 C ATOM 34 C LIG 1 -1.983 -1.803 2.604 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -2.838 -1.716 3.863 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.172 -2.444 3.681 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -4.664 -2.453 2.232 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -4.200 -1.210 1.482 0.00 0.00 +0.019 C ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 39 ATOM 39 C LIG 1 -2.842 0.669 -1.133 0.00 0.00 +0.031 C BRANCH 39 40 ATOM 40 C LIG 1 -4.066 1.570 -0.863 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -3.681 3.059 -0.755 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -4.826 4.019 -1.091 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -6.189 3.404 -0.813 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -6.416 2.139 -1.642 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -5.129 1.370 -1.951 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 6 30 TORSDOF 10