REMARK Name = BDB036062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.783 1.601 -1.815 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -2.098 0.874 -0.653 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.223 -0.112 -0.210 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.033 -0.367 -0.906 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.316 0.355 -2.054 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.589 1.337 -2.499 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.502 0.134 -2.782 0.00 0.00 -0.330 N ATOM 8 C LIG 1 2.184 -1.154 -2.584 0.00 0.00 +0.105 C ATOM 9 C LIG 1 3.223 -1.363 -3.686 0.00 0.00 +0.023 C ATOM 10 C LIG 1 4.209 -0.193 -3.806 0.00 0.00 -0.004 C ATOM 11 C LIG 1 3.458 1.145 -3.870 0.00 0.00 +0.023 C ATOM 12 C LIG 1 2.412 1.294 -2.764 0.00 0.00 +0.105 C BRANCH 10 13 ATOM 13 C LIG 1 5.232 -0.201 -2.691 0.00 0.00 +0.008 C ATOM 14 C LIG 1 6.474 -1.058 -2.804 0.00 0.00 +0.068 C ATOM 15 C LIG 1 6.576 0.442 -2.909 0.00 0.00 +0.021 C BRANCH 14 16 ATOM 16 C LIG 1 6.984 -1.690 -1.621 0.00 0.00 -0.093 C ATOM 17 C LIG 1 7.415 -2.204 -0.624 0.00 0.00 -0.066 C BRANCH 17 18 ATOM 18 C LIG 1 7.926 -2.793 0.573 0.00 0.00 +0.030 A ATOM 19 C LIG 1 9.149 -2.415 1.098 0.00 0.00 -0.003 A ATOM 20 C LIG 1 10.138 -1.412 0.606 0.00 0.00 +0.146 C ATOM 21 N LIG 1 11.230 -1.544 1.564 0.00 0.00 -0.282 N ATOM 22 C LIG 1 10.911 -2.403 2.604 0.00 0.00 +0.248 C ATOM 23 O LIG 1 11.564 -2.649 3.599 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 9.607 -2.992 2.283 0.00 0.00 +0.043 A ATOM 25 C LIG 1 8.892 -3.948 2.980 0.00 0.00 +0.013 A ATOM 26 C LIG 1 7.662 -4.339 2.451 0.00 0.00 +0.002 A ATOM 27 C LIG 1 7.183 -3.766 1.257 0.00 0.00 +0.017 A BRANCH 21 28 ATOM 28 C LIG 1 12.352 -0.615 1.641 0.00 0.00 +0.163 C ATOM 29 C LIG 1 11.913 0.796 2.070 0.00 0.00 +0.240 C ATOM 30 O LIG 1 10.816 1.066 2.554 0.00 0.00 -0.273 OA ATOM 31 N LIG 1 12.848 1.790 1.876 0.00 0.00 -0.255 N ATOM 32 H LIG 1 12.544 2.717 2.144 0.00 0.00 +0.158 HD ATOM 33 C LIG 1 13.896 1.755 0.993 0.00 0.00 +0.219 C ATOM 34 O LIG 1 14.461 2.785 0.638 0.00 0.00 -0.275 OA ATOM 35 C LIG 1 14.320 0.390 0.502 0.00 0.00 +0.098 C ATOM 36 C LIG 1 13.118 -0.524 0.324 0.00 0.00 +0.041 C ENDBRANCH 21 28 ENDBRANCH 17 18 ENDBRANCH 14 16 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 2 37 ATOM 37 N LIG 1 -3.311 1.201 -0.007 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -3.792 1.974 -0.455 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.915 0.566 1.066 0.00 0.00 +0.235 C ATOM 40 O LIG 1 -3.460 -0.409 1.657 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.257 1.244 1.467 0.00 0.00 +0.149 C ATOM 42 C LIG 1 -6.292 1.180 0.314 0.00 0.00 +0.061 C ATOM 43 C LIG 1 -7.595 0.685 1.007 0.00 0.00 +0.037 C ATOM 44 C LIG 1 -8.557 0.053 0.043 0.00 0.00 -0.017 A ATOM 45 C LIG 1 -9.627 0.925 -0.173 0.00 0.00 +0.032 A ATOM 46 C LIG 1 -10.604 0.643 -1.109 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -10.524 -0.569 -1.796 0.00 0.00 +0.043 A ATOM 48 C LIG 1 -9.470 -1.465 -1.562 0.00 0.00 +0.020 A ATOM 49 CL LIG 1 -11.733 -0.970 -2.956 0.00 0.00 -0.083 Cl ATOM 50 N LIG 1 -9.541 2.138 0.567 0.00 0.00 -0.343 N ATOM 51 H LIG 1 -9.239 2.874 -0.072 0.00 0.00 +0.146 HD ATOM 52 C LIG 1 -8.469 -1.153 -0.638 0.00 0.00 +0.007 A ATOM 53 C LIG 1 -8.500 1.816 1.571 0.00 0.00 +0.115 C ATOM 54 C LIG 1 -6.997 -0.252 2.080 0.00 0.00 +0.068 C ATOM 55 N LIG 1 -5.881 0.545 2.623 0.00 0.00 -0.301 NA ATOM 56 H LIG 1 -6.216 1.222 3.305 0.00 0.00 +0.123 HD BRANCH 42 57 ATOM 57 C LIG 1 -6.388 2.412 -0.576 0.00 0.00 -0.005 A ATOM 58 C LIG 1 -6.577 2.241 -1.959 0.00 0.00 +0.145 A ATOM 59 F LIG 1 -6.650 0.997 -2.459 0.00 0.00 -0.204 F ATOM 60 C LIG 1 -6.675 3.333 -2.822 0.00 0.00 +0.076 A ATOM 61 CL LIG 1 -6.896 3.100 -4.514 0.00 0.00 -0.081 Cl ATOM 62 C LIG 1 -6.588 4.628 -2.318 0.00 0.00 +0.023 A ATOM 63 C LIG 1 -6.400 4.822 -0.951 0.00 0.00 +0.002 A ATOM 64 C LIG 1 -6.299 3.725 -0.087 0.00 0.00 +0.007 A ENDBRANCH 42 57 BRANCH 54 65 ATOM 65 C LIG 1 -7.962 -0.744 3.177 0.00 0.00 +0.025 C BRANCH 65 66 ATOM 66 C LIG 1 -7.519 -1.984 4.010 0.00 0.00 -0.036 C ATOM 67 C LIG 1 -6.176 -1.762 4.722 0.00 0.00 +0.010 C ATOM 68 C LIG 1 -7.419 -3.237 3.120 0.00 0.00 +0.010 C ATOM 69 C LIG 1 -8.598 -2.242 5.082 0.00 0.00 +0.010 C ENDBRANCH 65 66 ENDBRANCH 54 65 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 1 71 ATOM 70 C LIG 1 -2.586 3.077 -3.505 0.00 0.00 +0.277 C ATOM 71 O LIG 1 -2.710 2.551 -2.188 0.00 0.00 -0.493 OA ENDBRANCH 1 71 TORSDOF 11