REMARK Name = BDB011994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.238 1.245 -2.396 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -2.500 0.503 -1.961 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -3.526 1.121 -1.665 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.437 -0.888 -1.966 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.493 -1.590 -2.788 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.094 -1.382 -2.736 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.726 -2.118 -3.616 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.200 -3.051 -4.510 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.164 -3.271 -4.543 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.548 -0.481 -1.817 0.00 0.00 -0.267 N ATOM 11 C LIG 1 1.706 -0.904 -1.119 0.00 0.00 +0.220 C ATOM 12 O LIG 1 2.206 -2.021 -1.256 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -1.999 -2.546 -3.695 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.103 0.786 -1.476 0.00 0.00 +0.145 C ENDROOT BRANCH 1 16 ATOM 15 C LIG 1 -1.474 3.458 -1.244 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -1.470 2.702 -2.401 0.00 0.00 -0.301 N ATOM 17 H LIG 1 -2.075 3.036 -3.140 0.00 0.00 +0.150 HD ATOM 18 O LIG 1 -1.129 3.017 -0.149 0.00 0.00 -0.274 OA BRANCH 15 19 ATOM 19 C LIG 1 -1.927 4.924 -1.444 0.00 0.00 +0.137 C ATOM 20 C LIG 1 -0.902 5.682 -2.283 0.00 0.00 +0.034 C BRANCH 19 22 ATOM 21 C LIG 1 -3.449 5.776 0.241 0.00 0.00 +0.101 C ATOM 22 N LIG 1 -2.048 5.588 -0.124 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 -1.631 4.950 0.569 0.00 0.00 +0.122 HD ENDBRANCH 19 22 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 4 24 ATOM 24 C LIG 1 -3.544 -1.635 -1.342 0.00 0.00 +0.153 C BRANCH 24 25 ATOM 25 C LIG 1 -3.389 -1.737 0.174 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.180 -0.965 1.084 0.00 0.00 -0.010 A ATOM 27 C LIG 1 -3.974 -1.130 2.480 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -4.737 -0.405 3.412 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -5.711 0.490 2.991 0.00 0.00 +0.018 A ATOM 30 C LIG 1 -5.931 0.683 1.637 0.00 0.00 +0.016 A ATOM 31 BR LIG 1 -6.731 1.453 4.260 0.00 0.00 -0.050 Br ATOM 32 C LIG 1 -3.014 -2.033 2.945 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -2.249 -2.784 2.059 0.00 0.00 +0.046 A ATOM 34 C LIG 1 -5.181 -0.040 0.702 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -2.423 -2.635 0.684 0.00 0.00 +0.125 A BRANCH 35 36 ATOM 36 O LIG 1 -1.730 -3.393 -0.226 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -0.394 -3.731 0.144 0.00 0.00 +0.277 C ENDBRANCH 35 36 ENDBRANCH 24 25 ENDBRANCH 4 24 BRANCH 11 38 ATOM 38 C LIG 1 2.313 0.109 -0.137 0.00 0.00 +0.103 C BRANCH 38 39 ATOM 39 C LIG 1 3.510 -0.355 0.728 0.00 0.00 -0.020 C ATOM 40 C LIG 1 3.911 0.825 1.664 0.00 0.00 +0.011 C ATOM 41 C LIG 1 5.098 0.445 2.562 0.00 0.00 -0.010 C ATOM 42 C LIG 1 4.713 -0.767 3.425 0.00 0.00 +0.007 C ATOM 43 C LIG 1 4.343 -1.954 2.522 0.00 0.00 -0.010 C ATOM 44 C LIG 1 5.544 -2.311 1.630 0.00 0.00 +0.007 C ATOM 45 C LIG 1 5.941 -1.101 0.766 0.00 0.00 -0.010 C ATOM 46 C LIG 1 6.302 0.079 1.680 0.00 0.00 +0.007 C ATOM 47 C LIG 1 3.148 -1.563 1.632 0.00 0.00 +0.011 C ATOM 48 C LIG 1 4.752 -0.710 -0.132 0.00 0.00 +0.011 C ENDBRANCH 38 39 ENDBRANCH 11 38 TORSDOF 8