REMARK Name = BDB042350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 -1.390 0.873 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.342 -1.202 1.998 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.054 -0.011 2.179 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.960 1.023 1.242 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -0.162 0.832 0.106 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.535 -0.364 -0.083 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.718 2.314 1.435 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 N LIG 1 -2.774 2.433 0.458 0.00 0.00 -0.309 N ATOM 9 H LIG 1 -2.526 2.355 -0.523 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -4.089 2.133 0.749 0.00 0.00 +0.243 C ATOM 11 O LIG 1 -4.518 1.950 1.883 0.00 0.00 -0.273 OA BRANCH 10 12 ATOM 12 C LIG 1 -4.970 2.109 -0.510 0.00 0.00 +0.217 C ATOM 13 O LIG 1 -4.238 1.516 -1.607 0.00 0.00 -0.365 OA ATOM 14 C LIG 1 -4.579 0.135 -1.778 0.00 0.00 +0.176 C ATOM 15 C LIG 1 -6.073 -0.040 -2.128 0.00 0.00 +0.112 C ATOM 16 N LIG 1 -6.996 0.914 -1.460 0.00 0.00 -0.296 NA ATOM 17 C LIG 1 -6.330 1.426 -0.240 0.00 0.00 +0.125 C BRANCH 16 18 ATOM 18 C LIG 1 -7.375 1.993 -2.409 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 -8.447 3.023 -1.926 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -9.808 2.424 -1.897 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 -10.857 3.382 -2.294 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -10.580 4.888 -2.026 0.00 0.00 +0.065 C ATOM 23 C LIG 1 -10.748 5.253 -0.550 0.00 0.00 +0.025 C ATOM 24 N LIG 1 -9.253 5.360 -2.462 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -9.362 6.003 -3.244 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -8.386 4.252 -2.882 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 -10.100 1.749 -0.616 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.368 0.861 -0.687 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -11.977 0.592 0.542 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.102 -0.174 0.750 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -13.412 -0.255 2.049 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -14.500 -0.955 2.486 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -14.734 -1.001 3.470 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.349 -1.623 1.631 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -14.989 -1.579 0.169 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -16.347 -2.204 2.046 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -12.454 0.494 2.929 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -13.152 1.615 3.707 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -11.707 -0.442 3.883 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -13.917 -0.856 -0.221 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -11.491 1.076 1.857 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -11.787 0.420 -1.759 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -15.883 -2.319 -0.782 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -15.539 -3.789 -0.897 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -14.544 -4.220 -1.789 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -14.216 -5.575 -1.880 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -14.874 -6.504 -1.077 0.00 0.00 +0.041 A ATOM 48 CL LIG 1 -14.467 -8.172 -1.187 0.00 0.00 -0.084 Cl ATOM 49 C LIG 1 -15.857 -6.090 -0.182 0.00 0.00 +0.020 A ATOM 50 C LIG 1 -16.186 -4.736 -0.089 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 10 12 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 51 ATOM 51 C LIG 1 1.206 -2.703 0.694 0.00 0.00 +0.139 C BRANCH 51 53 ATOM 52 C LIG 1 3.620 -2.180 0.650 0.00 0.00 +0.243 C ATOM 53 N LIG 1 2.463 -2.564 -0.003 0.00 0.00 -0.309 N ATOM 54 H LIG 1 2.442 -2.335 -0.993 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 3.755 -2.196 1.869 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 6.803 -0.333 -0.508 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 5.777 -0.891 0.400 0.00 0.00 +0.125 C ATOM 58 C LIG 1 4.731 -1.766 -0.329 0.00 0.00 +0.217 C ATOM 59 O LIG 1 4.100 -1.135 -1.468 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 4.671 0.137 -1.781 0.00 0.00 +0.176 C ATOM 61 C LIG 1 6.202 0.062 -1.801 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 7.576 0.768 0.101 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 10.220 -3.089 3.042 0.00 0.00 +0.025 C ATOM 64 C LIG 1 9.197 -2.133 2.429 0.00 0.00 +0.065 C ATOM 65 N LIG 1 9.300 -0.836 3.136 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 10.255 -0.500 2.986 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 8.415 0.123 2.451 0.00 0.00 +0.101 C ATOM 68 C LIG 1 8.826 0.378 0.966 0.00 0.00 +0.085 C ATOM 69 N LIG 1 9.784 -0.650 0.457 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 9.393 -2.007 0.885 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 10.063 -0.608 -0.990 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 10.568 0.755 -1.466 0.00 0.00 +0.234 C ATOM 73 N LIG 1 11.758 1.295 -1.013 0.00 0.00 -0.268 N ATOM 74 C LIG 1 12.791 0.824 -0.237 0.00 0.00 +0.057 A ATOM 75 C LIG 1 13.714 1.777 -0.043 0.00 0.00 +0.048 A ATOM 76 N LIG 1 14.845 1.560 0.691 0.00 0.00 -0.324 N ATOM 77 H LIG 1 15.519 2.298 0.843 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 15.133 0.351 1.279 0.00 0.00 +0.253 A ATOM 79 C LIG 1 14.135 -0.745 1.040 0.00 0.00 +0.023 A ATOM 80 O LIG 1 16.140 0.194 1.960 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 13.373 3.083 -0.695 0.00 0.00 +0.023 C ATOM 82 C LIG 1 13.108 4.176 0.346 0.00 0.00 +0.019 C ATOM 83 C LIG 1 14.443 3.540 -1.690 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.020 -0.478 0.327 0.00 0.00 +0.034 A ATOM 85 C LIG 1 12.069 2.683 -1.422 0.00 0.00 +0.126 C ATOM 86 O LIG 1 9.872 1.392 -2.272 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 14.429 -2.082 1.659 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 15.283 -2.966 0.776 0.00 0.00 -0.043 A ATOM 89 C LIG 1 14.690 -3.845 -0.143 0.00 0.00 +0.005 A ATOM 90 C LIG 1 15.482 -4.641 -0.975 0.00 0.00 +0.020 A ATOM 91 C LIG 1 16.869 -4.561 -0.895 0.00 0.00 +0.041 A ATOM 92 CL LIG 1 17.846 -5.540 -1.920 0.00 0.00 -0.084 Cl ATOM 93 C LIG 1 17.474 -3.691 0.009 0.00 0.00 +0.020 A ATOM 94 C LIG 1 16.684 -2.895 0.842 0.00 0.00 +0.005 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 18