REMARK Name = BDB020401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.718 0.642 -1.607 0.00 0.00 +0.233 C ATOM 2 N LIG 1 0.476 0.069 -1.359 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.714 0.908 -1.670 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.986 0.093 -1.986 0.00 0.00 +0.141 C ATOM 5 N LIG 1 -2.230 -0.993 -1.027 0.00 0.00 -0.282 N ATOM 6 C LIG 1 -1.068 -1.681 -0.461 0.00 0.00 +0.128 C ATOM 7 C LIG 1 0.223 -1.371 -1.226 0.00 0.00 +0.127 C ATOM 8 O LIG 1 1.802 1.834 -1.926 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.483 -1.390 -0.655 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -4.506 -0.794 -1.327 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -5.674 -1.141 -0.585 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -5.231 -2.395 0.164 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -5.835 -2.515 1.550 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -3.765 -2.271 0.257 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -6.861 -1.383 -1.492 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -8.158 -1.090 -1.038 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -9.272 -1.379 -1.832 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.103 -1.951 -3.091 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.824 -2.246 -3.556 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.711 -1.966 -2.761 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 5 9 BRANCH 3 21 ATOM 21 C LIG 1 -1.048 1.916 -0.553 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -0.517 1.615 0.681 0.00 0.00 -0.310 N ATOM 23 H LIG 1 0.029 0.769 0.764 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.814 2.862 -0.744 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -0.852 2.358 1.869 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 -2.071 1.785 2.547 0.00 0.00 -0.030 A ATOM 27 C LIG 1 -3.341 2.320 2.265 0.00 0.00 +0.016 A ATOM 28 C LIG 1 -4.489 1.789 2.889 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -4.332 0.718 3.771 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -5.584 0.395 4.247 0.00 0.00 -0.359 N ATOM 31 H LIG 1 -5.770 -0.346 4.910 0.00 0.00 +0.165 HD ATOM 32 C LIG 1 -6.530 1.216 3.689 0.00 0.00 +0.103 A ATOM 33 C LIG 1 -3.085 0.150 4.054 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -5.882 2.085 2.842 0.00 0.00 +0.066 A ATOM 35 CL LIG 1 -6.607 3.301 1.902 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -1.960 0.700 3.427 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 1 37 ATOM 37 C LIG 1 3.031 -0.161 -1.437 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 N LIG 1 3.038 -1.419 -2.222 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 3.900 -1.927 -2.015 0.00 0.00 +0.123 HD BRANCH 38 41 ATOM 40 C LIG 1 4.154 -0.534 -4.280 0.00 0.00 +0.023 C ATOM 41 C LIG 1 2.932 -1.234 -3.680 0.00 0.00 +0.048 C ATOM 42 C LIG 1 2.778 -2.623 -4.304 0.00 0.00 +0.023 C ENDBRANCH 38 41 ENDBRANCH 37 38 BRANCH 37 43 ATOM 43 C LIG 1 3.348 -0.466 0.040 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 3.415 0.758 0.967 0.00 0.00 +0.003 C BRANCH 44 45 ATOM 45 C LIG 1 4.404 1.863 0.575 0.00 0.00 +0.015 C BRANCH 45 46 ATOM 46 C LIG 1 5.857 1.406 0.362 0.00 0.00 +0.084 C BRANCH 46 47 ATOM 47 N LIG 1 6.429 0.643 1.481 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 6.599 1.427 2.716 0.00 0.00 +0.084 C ATOM 49 C LIG 1 7.716 2.471 2.644 0.00 0.00 +0.015 C ATOM 50 C LIG 1 9.040 1.839 2.224 0.00 0.00 +0.002 C ATOM 51 C LIG 1 8.872 0.991 0.967 0.00 0.00 +0.015 C ATOM 52 C LIG 1 7.705 0.009 1.106 0.00 0.00 +0.084 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 1 37 TORSDOF 13