REMARK Name = BDB061149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.491 -0.186 -0.639 0.00 0.00 +0.143 A ATOM 2 N LIG 1 -2.538 0.278 0.637 0.00 0.00 -0.245 NA ATOM 3 C LIG 1 -1.389 0.880 1.053 0.00 0.00 +0.155 A ATOM 4 C LIG 1 -0.231 1.036 0.273 0.00 0.00 +0.140 A ATOM 5 N LIG 1 -0.238 0.586 -1.006 0.00 0.00 -0.236 NA ATOM 6 C LIG 1 -1.375 -0.023 -1.445 0.00 0.00 +0.146 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 0.909 1.668 0.800 0.00 0.00 -0.312 N ATOM 8 C LIG 1 1.498 0.949 1.948 0.00 0.00 +0.122 C ATOM 9 C LIG 1 2.692 1.743 2.533 0.00 0.00 +0.103 C ATOM 10 N LIG 1 3.746 2.109 1.560 0.00 0.00 -0.299 NA ATOM 11 C LIG 1 3.104 2.774 0.403 0.00 0.00 +0.103 C ATOM 12 C LIG 1 1.913 2.009 -0.229 0.00 0.00 +0.122 C BRANCH 10 13 ATOM 13 C LIG 1 4.560 0.947 1.179 0.00 0.00 +0.088 C BRANCH 13 14 ATOM 14 C LIG 1 5.900 1.372 0.570 0.00 0.00 +0.056 C BRANCH 14 15 ATOM 15 C LIG 1 6.827 0.179 0.344 0.00 0.00 +0.230 C BRANCH 15 16 ATOM 16 O LIG 1 8.060 0.681 -0.202 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 9.163 0.024 0.257 0.00 0.00 +0.147 A ATOM 18 C LIG 1 10.006 -0.654 -0.613 0.00 0.00 +0.131 A ATOM 19 C LIG 1 11.190 -1.225 -0.128 0.00 0.00 +0.044 A ATOM 20 C LIG 1 11.554 -1.087 1.231 0.00 0.00 +0.042 A ATOM 21 C LIG 1 10.708 -0.391 2.104 0.00 0.00 +0.080 A ATOM 22 N LIG 1 10.996 -0.224 3.398 0.00 0.00 -0.235 NA ATOM 23 C LIG 1 12.146 -0.740 3.833 0.00 0.00 +0.223 A ATOM 24 N LIG 1 13.045 -1.387 3.090 0.00 0.00 -0.220 NA ATOM 25 C LIG 1 12.754 -1.561 1.789 0.00 0.00 +0.135 A ATOM 26 C LIG 1 9.538 0.165 1.600 0.00 0.00 +0.076 A BRANCH 18 27 ATOM 27 S LIG 1 9.603 -0.902 -2.332 0.00 0.00 +0.005 S ATOM 28 O LIG 1 8.160 -0.954 -2.452 0.00 0.00 -0.169 OA ATOM 29 O LIG 1 10.376 -2.058 -2.757 0.00 0.00 -0.169 OA BRANCH 27 30 ATOM 30 C LIG 1 10.246 0.556 -3.227 0.00 0.00 +0.085 C ATOM 31 C LIG 1 9.528 1.842 -2.793 0.00 0.00 +0.035 C ATOM 32 C LIG 1 11.762 0.697 -2.999 0.00 0.00 +0.035 C ATOM 33 C LIG 1 9.996 0.326 -4.728 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 18 27 BRANCH 25 34 ATOM 34 N LIG 1 13.695 -2.197 0.951 0.00 0.00 -0.282 N ATOM 35 H LIG 1 13.304 -3.022 0.513 0.00 0.00 +0.155 HD BRANCH 34 36 ATOM 36 C LIG 1 15.043 -2.187 0.997 0.00 0.00 +0.149 A ATOM 37 C LIG 1 15.895 -1.163 1.509 0.00 0.00 +0.012 A ATOM 38 C LIG 1 15.534 0.124 2.160 0.00 0.00 +0.049 C ATOM 39 C LIG 1 17.179 -1.608 1.226 0.00 0.00 +0.038 A ATOM 40 C LIG 1 18.512 -1.011 1.489 0.00 0.00 +0.065 C ATOM 41 N LIG 1 17.027 -2.800 0.583 0.00 0.00 -0.280 N ATOM 42 H LIG 1 17.756 -3.411 0.218 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 15.751 -3.158 0.406 0.00 0.00 -0.158 NA ENDBRANCH 34 36 ENDBRANCH 25 34 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 46 ATOM 44 N LIG 1 -4.793 -0.844 -0.292 0.00 0.00 -0.306 N ATOM 45 H LIG 1 -4.672 -0.275 0.547 0.00 0.00 +0.149 HD ATOM 46 C LIG 1 -3.710 -0.858 -1.159 0.00 0.00 +0.264 C ATOM 47 O LIG 1 -3.735 -1.403 -2.258 0.00 0.00 -0.268 OA BRANCH 44 52 ATOM 48 C LIG 1 -9.257 0.106 -1.971 0.00 0.00 +0.237 C ATOM 49 N LIG 1 -8.318 -0.319 -1.027 0.00 0.00 -0.287 N ATOM 50 C LIG 1 -8.427 -1.530 -0.194 0.00 0.00 +0.164 C ATOM 51 C LIG 1 -7.010 -1.738 0.360 0.00 0.00 +0.055 C ATOM 52 C LIG 1 -6.119 -1.192 -0.749 0.00 0.00 +0.093 C ATOM 53 C LIG 1 -6.915 0.008 -1.264 0.00 0.00 +0.131 C ATOM 54 O LIG 1 -8.893 0.686 -2.997 0.00 0.00 -0.274 OA BRANCH 50 55 ATOM 55 C LIG 1 -9.413 -1.504 0.991 0.00 0.00 +0.238 C ATOM 56 N LIG 1 -9.647 -2.764 1.524 0.00 0.00 -0.279 N ATOM 57 H LIG 1 -8.929 -3.472 1.415 0.00 0.00 +0.155 HD ATOM 58 O LIG 1 -9.914 -0.469 1.411 0.00 0.00 -0.273 OA BRANCH 56 59 ATOM 59 C LIG 1 -10.662 -3.077 2.464 0.00 0.00 +0.105 A ATOM 60 C LIG 1 -10.473 -4.211 3.261 0.00 0.00 +0.147 A ATOM 61 F LIG 1 -9.357 -4.942 3.107 0.00 0.00 -0.203 F ATOM 62 C LIG 1 -11.402 -4.593 4.228 0.00 0.00 +0.040 A ATOM 63 C LIG 1 -12.562 -3.843 4.401 0.00 0.00 +0.006 A ATOM 64 C LIG 1 -12.794 -2.734 3.588 0.00 0.00 +0.040 A ATOM 65 C LIG 1 -11.852 -2.358 2.624 0.00 0.00 +0.147 A ATOM 66 F LIG 1 -12.181 -1.361 1.797 0.00 0.00 -0.203 F ENDBRANCH 56 59 ENDBRANCH 50 55 BRANCH 48 67 ATOM 67 C LIG 1 -10.762 -0.151 -1.667 0.00 0.00 +0.164 C BRANCH 67 68 ATOM 68 C LIG 1 -11.731 -0.266 -2.896 0.00 0.00 -0.011 C ATOM 69 C LIG 1 -13.129 -0.709 -2.393 0.00 0.00 +0.013 C ATOM 70 C LIG 1 -11.216 -1.370 -3.845 0.00 0.00 +0.013 C ATOM 71 C LIG 1 -11.917 1.022 -3.714 0.00 0.00 +0.013 C ENDBRANCH 67 68 BRANCH 67 73 ATOM 72 C LIG 1 -11.258 2.086 -0.611 0.00 0.00 +0.230 C ATOM 73 N LIG 1 -11.241 0.706 -0.578 0.00 0.00 -0.302 N ATOM 74 H LIG 1 -11.170 0.305 0.358 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -10.809 2.760 -1.530 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -11.898 2.733 0.642 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -10.869 2.886 1.758 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 -13.625 3.986 -0.527 0.00 0.00 +0.101 C ATOM 79 N LIG 1 -12.443 4.076 0.328 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -11.714 4.561 -0.208 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 67 73 ENDBRANCH 48 67 ENDBRANCH 44 52 ENDBRANCH 1 46 TORSDOF 19