REMARK Name = BDB042198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.482 0.072 -0.311 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.229 0.599 0.013 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.804 -0.273 0.360 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.593 -1.661 0.410 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.656 -2.180 0.065 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.689 -1.316 -0.307 0.00 0.00 +0.013 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 -6.538 0.496 0.473 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 -6.141 1.863 0.039 0.00 0.00 +0.071 C ATOM 9 C LIG 1 -7.203 2.646 -0.727 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -4.783 1.909 -0.702 0.00 0.00 +0.126 C ATOM 11 N LIG 1 -3.796 0.964 -0.174 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -2.539 0.992 -0.775 0.00 0.00 +0.247 C ATOM 13 O LIG 1 -2.252 1.748 -1.702 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.041 0.490 1.192 0.00 0.00 +0.123 C ATOM 15 C LIG 1 -5.504 0.035 1.443 0.00 0.00 +0.103 C BRANCH 7 16 ATOM 16 C LIG 1 -6.672 -0.509 -0.615 0.00 0.00 +0.105 C BRANCH 16 22 ATOM 17 C LIG 1 -10.160 -3.872 -0.204 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -9.134 -2.801 -0.575 0.00 0.00 +0.065 C ATOM 19 N LIG 1 -8.905 -2.826 -2.028 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -9.795 -2.655 -2.495 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -7.955 -1.767 -2.436 0.00 0.00 +0.101 C ATOM 22 C LIG 1 -7.930 -0.466 -1.559 0.00 0.00 +0.085 C ATOM 23 N LIG 1 -9.218 -0.226 -0.844 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 -9.575 -1.409 -0.027 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 25 C LIG 1 -10.319 0.125 -1.775 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -10.111 1.488 -2.441 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -10.580 2.650 -1.853 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -11.150 2.935 -0.634 0.00 0.00 +0.056 A ATOM 29 C LIG 1 -11.544 4.214 -0.581 0.00 0.00 +0.042 A ATOM 30 N LIG 1 -12.197 4.737 0.496 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -12.500 5.701 0.512 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -12.501 3.985 1.612 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -12.022 2.559 1.599 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -13.109 4.465 2.562 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -11.227 4.971 -1.820 0.00 0.00 +0.074 C ATOM 36 C LIG 1 -11.348 2.106 0.520 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -10.495 3.901 -2.632 0.00 0.00 +0.120 C ATOM 38 O LIG 1 -9.550 1.529 -3.546 0.00 0.00 -0.274 OA BRANCH 33 39 ATOM 39 C LIG 1 -12.280 1.732 2.826 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -13.608 0.999 2.761 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -13.698 -0.266 2.152 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -14.931 -0.911 2.049 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -16.072 -0.296 2.554 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -17.258 -0.910 2.448 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -16.003 0.949 3.161 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -14.773 1.599 3.264 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 3 47 ATOM 47 C LIG 1 2.121 0.284 0.727 0.00 0.00 +0.247 C ATOM 48 N LIG 1 3.232 -0.103 -0.012 0.00 0.00 -0.295 N ATOM 49 C LIG 1 3.178 -0.556 -1.401 0.00 0.00 +0.126 C ATOM 50 C LIG 1 4.285 -1.597 -1.745 0.00 0.00 +0.071 C ATOM 51 C LIG 1 4.595 -1.478 -3.245 0.00 0.00 +0.026 C ATOM 52 N LIG 1 5.466 -1.527 -0.845 0.00 0.00 -0.295 NA ATOM 53 C LIG 1 5.720 -0.144 -0.408 0.00 0.00 +0.103 C ATOM 54 C LIG 1 4.537 0.392 0.429 0.00 0.00 +0.123 C ATOM 55 O LIG 1 2.167 1.038 1.692 0.00 0.00 -0.270 OA BRANCH 52 56 ATOM 56 C LIG 1 6.660 -2.226 -1.342 0.00 0.00 +0.105 C BRANCH 56 57 ATOM 57 C LIG 1 7.678 -2.628 -0.227 0.00 0.00 +0.085 C ATOM 58 N LIG 1 8.913 -3.330 -0.692 0.00 0.00 -0.287 NA ATOM 59 C LIG 1 8.651 -4.753 -0.990 0.00 0.00 +0.103 C ATOM 60 C LIG 1 7.936 -5.504 0.178 0.00 0.00 +0.065 C ATOM 61 C LIG 1 8.746 -6.721 0.626 0.00 0.00 +0.025 C ATOM 62 N LIG 1 7.700 -4.634 1.352 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 8.615 -4.280 1.635 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 6.940 -3.452 0.887 0.00 0.00 +0.101 C BRANCH 58 65 ATOM 65 C LIG 1 9.633 -2.680 -1.801 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 10.074 -1.248 -1.455 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.106 -1.105 -0.535 0.00 0.00 -0.268 N ATOM 68 C LIG 1 11.720 0.068 -0.163 0.00 0.00 +0.057 A ATOM 69 C LIG 1 12.672 -0.138 0.751 0.00 0.00 +0.048 A ATOM 70 N LIG 1 13.428 0.882 1.251 0.00 0.00 -0.324 N ATOM 71 H LIG 1 14.159 0.707 1.928 0.00 0.00 +0.169 HD ATOM 72 C LIG 1 13.262 2.192 0.854 0.00 0.00 +0.253 A ATOM 73 C LIG 1 12.164 2.447 -0.144 0.00 0.00 +0.023 A ATOM 74 O LIG 1 13.984 3.085 1.283 0.00 0.00 -0.268 OA ATOM 75 C LIG 1 12.814 -1.582 1.133 0.00 0.00 +0.023 C ATOM 76 C LIG 1 14.198 -2.135 0.772 0.00 0.00 +0.019 C ATOM 77 C LIG 1 12.513 -1.816 2.618 0.00 0.00 +0.019 C ATOM 78 C LIG 1 11.463 1.400 -0.632 0.00 0.00 +0.034 A ATOM 79 C LIG 1 11.713 -2.216 0.235 0.00 0.00 +0.126 C ATOM 80 O LIG 1 9.518 -0.305 -2.028 0.00 0.00 -0.274 OA BRANCH 73 81 ATOM 81 C LIG 1 11.951 3.865 -0.585 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 11.061 4.647 0.355 0.00 0.00 -0.043 A ATOM 83 C LIG 1 9.664 4.550 0.261 0.00 0.00 +0.007 A ATOM 84 C LIG 1 8.845 5.261 1.139 0.00 0.00 +0.038 A ATOM 85 C LIG 1 9.424 6.062 2.115 0.00 0.00 +0.123 A ATOM 86 F LIG 1 8.639 6.746 2.959 0.00 0.00 -0.205 F ATOM 87 C LIG 1 10.804 6.171 2.227 0.00 0.00 +0.038 A ATOM 88 C LIG 1 11.623 5.462 1.348 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 73 81 ENDBRANCH 65 66 ENDBRANCH 58 65 ENDBRANCH 56 57 ENDBRANCH 52 56 ENDBRANCH 3 47 TORSDOF 14