REMARK Name = BDB036059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.772 -0.782 -0.535 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -3.503 0.397 -0.305 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -2.960 1.378 0.512 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -1.696 1.191 1.087 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.925 0.040 0.857 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.502 -0.945 0.038 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.321 -0.105 1.462 0.00 0.00 -0.330 N ATOM 8 C LIG 1 0.979 -1.413 1.574 0.00 0.00 +0.105 C ATOM 9 C LIG 1 1.962 -1.630 0.419 0.00 0.00 +0.026 C ATOM 10 C LIG 1 2.955 -0.458 0.350 0.00 0.00 -0.026 C ATOM 11 C LIG 1 4.099 -0.485 1.410 0.00 0.00 +0.011 C ATOM 12 C LIG 1 5.001 -1.194 0.369 0.00 0.00 -0.006 C ATOM 13 C LIG 1 4.064 -0.630 -0.728 0.00 0.00 +0.011 C ATOM 14 C LIG 1 2.213 0.880 0.244 0.00 0.00 +0.026 C ATOM 15 C LIG 1 1.254 1.035 1.427 0.00 0.00 +0.105 C BRANCH 12 16 ATOM 16 C LIG 1 6.481 -0.897 0.285 0.00 0.00 +0.008 C ATOM 17 C LIG 1 7.346 -0.680 1.502 0.00 0.00 +0.068 C ATOM 18 C LIG 1 7.098 0.450 0.534 0.00 0.00 +0.021 C BRANCH 17 19 ATOM 19 C LIG 1 8.651 -1.268 1.537 0.00 0.00 -0.093 C ATOM 20 C LIG 1 9.758 -1.733 1.560 0.00 0.00 -0.066 C BRANCH 20 21 ATOM 21 C LIG 1 11.094 -2.236 1.563 0.00 0.00 +0.030 A ATOM 22 C LIG 1 12.104 -1.567 0.894 0.00 0.00 -0.003 A ATOM 23 C LIG 1 12.059 -0.301 0.110 0.00 0.00 +0.146 C ATOM 24 N LIG 1 13.419 -0.188 -0.401 0.00 0.00 -0.282 N ATOM 25 C LIG 1 14.251 -1.156 0.131 0.00 0.00 +0.248 C ATOM 26 O LIG 1 15.456 -1.259 0.025 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 13.405 -2.065 0.913 0.00 0.00 +0.043 A ATOM 28 C LIG 1 13.755 -3.221 1.584 0.00 0.00 +0.013 A ATOM 29 C LIG 1 12.741 -3.904 2.259 0.00 0.00 +0.002 A ATOM 30 C LIG 1 11.419 -3.415 2.247 0.00 0.00 +0.017 A BRANCH 24 31 ATOM 31 C LIG 1 13.852 1.007 -1.117 0.00 0.00 +0.163 C ATOM 32 C LIG 1 14.537 1.985 -0.161 0.00 0.00 +0.240 C ATOM 33 O LIG 1 13.963 2.448 0.826 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 15.841 2.316 -0.426 0.00 0.00 -0.255 N ATOM 35 H LIG 1 16.266 2.977 0.208 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 16.678 1.785 -1.371 0.00 0.00 +0.219 C ATOM 37 O LIG 1 17.837 2.184 -1.471 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 16.132 0.684 -2.242 0.00 0.00 +0.098 C ATOM 39 C LIG 1 14.625 0.759 -2.410 0.00 0.00 +0.041 C ENDBRANCH 24 31 ENDBRANCH 20 21 ENDBRANCH 17 19 ENDBRANCH 12 16 ENDBRANCH 5 7 BRANCH 2 40 ATOM 40 N LIG 1 -4.775 0.487 -0.908 0.00 0.00 -0.281 N ATOM 41 H LIG 1 -4.998 -0.327 -1.473 0.00 0.00 +0.155 HD ATOM 42 C LIG 1 -5.719 1.484 -0.771 0.00 0.00 +0.235 C ATOM 43 O LIG 1 -5.579 2.540 -0.157 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -7.047 1.157 -1.502 0.00 0.00 +0.149 C ATOM 45 C LIG 1 -7.712 -0.114 -0.920 0.00 0.00 +0.061 C ATOM 46 C LIG 1 -9.175 0.320 -0.628 0.00 0.00 +0.037 C ATOM 47 C LIG 1 -9.885 -0.466 0.444 0.00 0.00 -0.017 A ATOM 48 C LIG 1 -11.195 -0.728 0.029 0.00 0.00 +0.032 A ATOM 49 C LIG 1 -12.094 -1.375 0.858 0.00 0.00 +0.043 A ATOM 50 C LIG 1 -11.643 -1.809 2.105 0.00 0.00 +0.043 A ATOM 51 C LIG 1 -10.324 -1.574 2.519 0.00 0.00 +0.020 A ATOM 52 CL LIG 1 -12.726 -2.634 3.160 0.00 0.00 -0.083 Cl ATOM 53 N LIG 1 -11.510 -0.146 -1.222 0.00 0.00 -0.343 N ATOM 54 H LIG 1 -12.107 -0.750 -1.781 0.00 0.00 +0.146 HD ATOM 55 C LIG 1 -9.435 -0.887 1.688 0.00 0.00 +0.007 A ATOM 56 C LIG 1 -10.180 0.133 -1.804 0.00 0.00 +0.115 C ATOM 57 C LIG 1 -8.950 1.808 -0.238 0.00 0.00 +0.068 C ATOM 58 N LIG 1 -8.024 2.260 -1.296 0.00 0.00 -0.301 NA ATOM 59 H LIG 1 -7.497 3.075 -0.962 0.00 0.00 +0.123 HD BRANCH 45 60 ATOM 60 C LIG 1 -7.474 -1.395 -1.701 0.00 0.00 -0.005 A ATOM 61 C LIG 1 -7.188 -2.582 -1.004 0.00 0.00 +0.145 A ATOM 62 F LIG 1 -7.123 -2.552 0.336 0.00 0.00 -0.204 F ATOM 63 C LIG 1 -6.937 -3.778 -1.677 0.00 0.00 +0.076 A ATOM 64 CL LIG 1 -6.560 -5.212 -0.803 0.00 0.00 -0.081 Cl ATOM 65 C LIG 1 -6.972 -3.814 -3.068 0.00 0.00 +0.023 A ATOM 66 C LIG 1 -7.255 -2.650 -3.780 0.00 0.00 +0.002 A ATOM 67 C LIG 1 -7.502 -1.451 -3.104 0.00 0.00 +0.007 A ENDBRANCH 45 60 BRANCH 57 68 ATOM 68 C LIG 1 -10.213 2.692 -0.140 0.00 0.00 +0.025 C BRANCH 68 69 ATOM 69 C LIG 1 -10.091 4.076 0.567 0.00 0.00 -0.036 C ATOM 70 C LIG 1 -11.504 4.698 0.612 0.00 0.00 +0.010 C ATOM 71 C LIG 1 -9.170 5.049 -0.183 0.00 0.00 +0.010 C ATOM 72 C LIG 1 -9.591 3.921 2.013 0.00 0.00 +0.010 C ENDBRANCH 68 69 ENDBRANCH 57 68 ENDBRANCH 42 44 ENDBRANCH 2 40 BRANCH 1 74 ATOM 73 C LIG 1 -2.899 -3.042 -1.270 0.00 0.00 +0.277 C ATOM 74 O LIG 1 -3.390 -1.709 -1.349 0.00 0.00 -0.493 OA ENDBRANCH 1 74 TORSDOF 11