REMARK Name = BDB036068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.551 1.098 0.928 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.663 0.208 2.015 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.560 -0.581 2.377 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.403 -0.580 1.599 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.329 0.258 0.487 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.389 1.103 0.149 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.798 0.095 2.835 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.650 -0.138 3.810 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -5.133 0.049 2.527 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -5.928 0.022 3.475 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.598 -0.120 1.072 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.497 -1.362 0.911 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -7.269 -0.999 -0.383 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -8.504 -1.800 -0.690 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.521 -2.114 -2.053 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -9.587 -2.790 -2.618 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -10.628 -3.194 -1.781 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -10.608 -2.901 -0.410 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -11.966 -4.054 -2.444 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -7.432 -1.557 -2.769 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -7.088 -2.202 -3.478 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -9.542 -2.188 0.143 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -6.467 -1.237 -1.699 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -7.594 0.502 -0.104 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.440 1.026 0.654 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -5.871 1.679 0.117 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -5.792 -2.709 0.983 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -6.465 -3.801 1.560 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -7.708 -3.626 2.038 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -5.861 -5.054 1.675 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -6.701 -6.372 2.396 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -4.559 -5.245 1.216 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -3.872 -4.179 0.640 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.479 -2.924 0.528 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -7.952 1.375 -1.327 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -8.654 2.743 -1.065 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -10.025 2.537 -0.396 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.811 3.692 -0.201 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -8.885 3.418 -2.434 0.00 0.00 +0.010 C ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 9 11 ENDBRANCH 2 7 BRANCH 5 40 ATOM 40 C LIG 1 0.874 0.224 -0.363 0.00 0.00 +0.244 C ATOM 41 N LIG 1 1.632 1.372 -0.336 0.00 0.00 -0.308 N ATOM 42 H LIG 1 1.441 2.054 0.388 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 1.128 -0.780 -1.012 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 2.889 1.466 -1.068 0.00 0.00 +0.074 C ATOM 45 C LIG 1 3.982 0.618 -0.390 0.00 0.00 +0.038 C ATOM 46 C LIG 1 5.379 1.130 -0.745 0.00 0.00 +0.066 C ATOM 47 C LIG 1 5.586 2.558 -0.213 0.00 0.00 +0.016 C ATOM 48 C LIG 1 4.295 3.385 -0.181 0.00 0.00 +0.003 C ATOM 49 C LIG 1 3.302 2.937 -1.248 0.00 0.00 +0.022 C BRANCH 46 50 ATOM 50 C LIG 1 6.423 0.222 -0.239 0.00 0.00 -0.094 C ATOM 51 C LIG 1 7.268 -0.545 0.136 0.00 0.00 -0.066 C BRANCH 51 52 ATOM 52 C LIG 1 8.273 -1.478 0.538 0.00 0.00 +0.030 A ATOM 53 C LIG 1 9.600 -1.106 0.651 0.00 0.00 -0.003 A ATOM 54 C LIG 1 10.247 0.222 0.450 0.00 0.00 +0.146 C ATOM 55 N LIG 1 11.654 -0.070 0.680 0.00 0.00 -0.282 N ATOM 56 C LIG 1 11.867 -1.387 1.042 0.00 0.00 +0.248 C ATOM 57 O LIG 1 12.911 -1.922 1.354 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 10.560 -2.051 1.011 0.00 0.00 +0.043 A ATOM 59 C LIG 1 10.253 -3.371 1.283 0.00 0.00 +0.013 A ATOM 60 C LIG 1 8.915 -3.751 1.177 0.00 0.00 +0.002 A ATOM 61 C LIG 1 7.932 -2.812 0.806 0.00 0.00 +0.017 A BRANCH 55 62 ATOM 62 C LIG 1 12.671 0.973 0.619 0.00 0.00 +0.163 C ATOM 63 C LIG 1 13.317 1.171 1.993 0.00 0.00 +0.240 C ATOM 64 O LIG 1 12.679 1.566 2.970 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 14.642 0.834 2.112 0.00 0.00 -0.255 N ATOM 66 H LIG 1 15.047 0.951 3.030 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 15.454 0.230 1.186 0.00 0.00 +0.219 C ATOM 68 O LIG 1 16.619 -0.049 1.463 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 14.853 -0.091 -0.161 0.00 0.00 +0.098 C ATOM 70 C LIG 1 13.691 0.822 -0.507 0.00 0.00 +0.041 C ENDBRANCH 55 62 ENDBRANCH 51 52 ENDBRANCH 46 50 ENDBRANCH 41 44 ENDBRANCH 5 40 BRANCH 1 72 ATOM 71 C LIG 1 -3.212 3.288 0.373 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -3.594 1.946 0.666 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 11