REMARK Name = BDB036070 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.906 -1.343 0.937 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.290 -1.277 -0.415 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.408 -0.745 -1.357 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.156 -0.262 -0.961 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.220 -0.294 0.387 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.654 -0.864 1.331 0.00 0.00 +0.060 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -3.595 -1.713 -0.734 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -4.054 -2.182 0.042 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.360 -1.261 -1.795 0.00 0.00 +0.235 C ATOM 10 O LIG 1 -3.926 -0.607 -2.746 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.874 -1.631 -1.721 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -6.520 -1.431 -0.329 0.00 0.00 +0.061 C ATOM 13 C LIG 1 -7.482 -0.192 -0.489 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -7.428 0.616 0.787 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -8.610 0.407 1.509 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -8.787 0.956 2.765 0.00 0.00 +0.043 A ATOM 17 C LIG 1 -7.771 1.760 3.282 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -6.586 1.984 2.561 0.00 0.00 +0.020 A ATOM 19 CL LIG 1 -7.956 2.467 4.841 0.00 0.00 -0.083 Cl ATOM 20 N LIG 1 -9.494 -0.499 0.877 0.00 0.00 -0.343 N ATOM 21 H LIG 1 -10.465 -0.192 0.953 0.00 0.00 +0.146 HD ATOM 22 C LIG 1 -6.407 1.407 1.301 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -9.002 -0.518 -0.519 0.00 0.00 +0.115 C ATOM 24 C LIG 1 -6.946 0.488 -1.777 0.00 0.00 +0.068 C ATOM 25 N LIG 1 -6.625 -0.700 -2.600 0.00 0.00 -0.301 NA ATOM 26 H LIG 1 -6.006 -0.434 -3.374 0.00 0.00 +0.123 HD BRANCH 12 27 ATOM 27 C LIG 1 -7.061 -2.706 0.306 0.00 0.00 -0.005 A ATOM 28 C LIG 1 -7.840 -3.633 -0.400 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -8.144 -3.395 -1.687 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -8.327 -4.791 0.211 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -9.285 -5.910 -0.684 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -8.034 -5.054 1.546 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -7.259 -4.148 2.269 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.772 -2.991 1.653 0.00 0.00 +0.007 A ENDBRANCH 12 27 BRANCH 24 35 ATOM 35 C LIG 1 -7.830 1.398 -2.665 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -8.056 2.894 -2.280 0.00 0.00 -0.036 C ATOM 37 C LIG 1 -8.675 3.600 -3.510 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -9.041 3.076 -1.116 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -6.733 3.602 -1.944 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 1.512 0.267 0.892 0.00 0.00 +0.244 C ATOM 41 N LIG 1 2.251 1.051 0.029 0.00 0.00 -0.308 N ATOM 42 H LIG 1 1.902 1.249 -0.903 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 1.860 0.048 2.050 0.00 0.00 -0.270 OA BRANCH 41 44 ATOM 44 C LIG 1 3.510 1.666 0.428 0.00 0.00 +0.074 C ATOM 45 C LIG 1 4.659 0.646 0.460 0.00 0.00 +0.038 C ATOM 46 C LIG 1 5.079 0.193 -0.948 0.00 0.00 +0.066 C ATOM 47 C LIG 1 5.425 1.400 -1.831 0.00 0.00 +0.016 C ATOM 48 C LIG 1 4.291 2.419 -1.881 0.00 0.00 +0.003 C ATOM 49 C LIG 1 3.854 2.852 -0.482 0.00 0.00 +0.022 C BRANCH 46 50 ATOM 50 C LIG 1 6.233 -0.720 -0.860 0.00 0.00 -0.094 C ATOM 51 C LIG 1 7.180 -1.452 -0.763 0.00 0.00 -0.066 C BRANCH 51 52 ATOM 52 C LIG 1 8.327 -2.289 -0.616 0.00 0.00 +0.030 A ATOM 53 C LIG 1 9.535 -1.770 -0.188 0.00 0.00 -0.003 A ATOM 54 C LIG 1 9.910 -0.371 0.159 0.00 0.00 +0.146 C ATOM 55 N LIG 1 11.287 -0.510 0.618 0.00 0.00 -0.282 N ATOM 56 C LIG 1 11.772 -1.794 0.417 0.00 0.00 +0.248 C ATOM 57 O LIG 1 12.907 -2.204 0.564 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 10.642 -2.606 -0.044 0.00 0.00 +0.043 A ATOM 59 C LIG 1 10.602 -3.961 -0.315 0.00 0.00 +0.013 A ATOM 60 C LIG 1 9.384 -4.490 -0.746 0.00 0.00 +0.002 A ATOM 61 C LIG 1 8.253 -3.662 -0.895 0.00 0.00 +0.017 A BRANCH 55 62 ATOM 62 C LIG 1 12.130 0.657 0.853 0.00 0.00 +0.163 C ATOM 63 C LIG 1 12.855 1.081 -0.432 0.00 0.00 +0.240 C ATOM 64 O LIG 1 12.373 0.956 -1.560 0.00 0.00 -0.273 OA ATOM 65 N LIG 1 14.049 1.742 -0.262 0.00 0.00 -0.255 N ATOM 66 H LIG 1 14.482 2.081 -1.108 0.00 0.00 +0.158 HD ATOM 67 C LIG 1 14.598 2.193 0.913 0.00 0.00 +0.219 C ATOM 68 O LIG 1 15.558 2.962 0.906 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 13.906 1.776 2.189 0.00 0.00 +0.098 C ATOM 70 C LIG 1 13.122 0.485 2.002 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 -2.835 -1.293 3.108 0.00 0.00 +0.277 C ATOM 72 O LIG 1 -2.838 -1.873 1.804 0.00 0.00 -0.493 OA ENDBRANCH 1 72 TORSDOF 11