REMARK Name = BDB020358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.411 -1.460 0.519 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.183 -0.350 -0.440 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.203 -0.794 -1.538 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.059 -1.307 -0.962 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.995 -0.383 -0.490 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.750 0.825 -0.423 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 -0.207 -2.488 -0.132 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -1.197 -2.149 1.010 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -5.165 -1.774 4.294 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.092 -1.884 2.780 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -5.400 -0.574 2.067 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -4.497 -0.592 0.963 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -3.521 -1.467 1.324 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -3.714 -2.208 2.368 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.834 -0.453 1.604 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -7.766 0.233 2.399 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -9.098 0.334 1.993 0.00 0.00 +0.018 A ATOM 18 BR LIG 1 -10.338 1.261 3.079 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 -9.521 -0.244 0.799 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -8.605 -0.932 0.005 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -7.272 -1.038 0.406 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.072 0.200 -2.710 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -0.865 1.516 -2.367 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -0.357 1.647 -1.490 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -1.101 -0.176 -3.882 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.570 2.482 -3.400 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -0.444 3.826 -2.764 0.00 0.00 +0.007 A ATOM 28 S LIG 1 1.083 4.383 -2.220 0.00 0.00 -0.100 S ATOM 29 C LIG 1 0.420 5.858 -1.668 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -0.936 5.930 -1.889 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -1.437 4.755 -2.521 0.00 0.00 +0.013 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 32 ATOM 32 C LIG 1 2.405 -0.927 -0.127 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 N LIG 1 3.432 -0.044 -0.726 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 3.067 0.914 -0.679 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 3.818 -0.325 -2.117 0.00 0.00 +0.054 C ATOM 36 C LIG 1 4.684 -1.596 -2.236 0.00 0.00 +0.019 C ATOM 37 C LIG 1 4.737 -2.165 -3.659 0.00 0.00 +0.002 C ATOM 38 C LIG 1 4.551 -1.087 -4.716 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.202 -0.380 -4.578 0.00 0.00 +0.002 C ATOM 40 C LIG 1 2.678 -0.327 -3.139 0.00 0.00 +0.019 C ENDBRANCH 33 35 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 2.546 -0.899 1.408 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 3.718 -1.710 1.975 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 5.133 -1.200 1.685 0.00 0.00 +0.017 C BRANCH 43 44 ATOM 44 C LIG 1 5.402 0.251 2.080 0.00 0.00 +0.105 C BRANCH 44 45 ATOM 45 N LIG 1 5.207 0.415 3.530 0.00 0.00 -0.195 NA ATOM 46 H LIG 1 5.788 -0.177 4.127 0.00 0.00 +0.148 HD BRANCH 45 47 ATOM 47 S LIG 1 5.161 1.984 4.133 0.00 0.00 +0.027 S ATOM 48 O LIG 1 6.011 2.812 3.309 0.00 0.00 -0.158 OA ATOM 49 O LIG 1 5.372 1.860 5.558 0.00 0.00 -0.158 OA ATOM 50 C LIG 1 3.460 2.429 3.858 0.00 0.00 +0.214 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 5 32 TORSDOF 14